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16/04/10:
Minor compatibility fixes. A lot of extra searching and selection functionality added to MiniMol.
15/12/09:
Update anisotropy correction code to handle I's and low resolution data. Update autoconf and bump so version.
14/07/09:
Update mtz write to give correct symbols. Extend csymmatch to handle waters and to do optional origin and hand matching. Provide legacy mtz column label syntax. gcc 4.4 fixes.
22/05/09:
Enable MiniMol to export alternate conformation codes. Correntions to new Clipper2-stype HKL_data handling.
20/05/09:
Clipper2-stype HKL_data handling extended, including CNS, CIF import. Experimental patch to allow clean shutdown in Coot. Screw operator decomposition in RTop_orth (Phil).
10/02/09:
Support for new extended CNS file import, minor warning fixes.
01/12/08:
2.1 release. Support for threading. New MLHL weighting function. Improved anisotropy correction. gcc 4.3 fixes.
18/11/08:
2.1 release. Support for threading. New MLHL weighting function. Improved anisotropy correction. gcc 4.3 fixes.
07/09/07:
Minor bug fix in Rotation::abs_angle. Avoid crash on reading pdb file with missing CRYST1. Compiler warning fix.
25/04/07:
Work around for compiler bug in gcc 3.2/3.3. No other changes.
12/04/07:
MTZ file creation from scratch fixes. Anisotropic scaling improvements. 'caniso' anisotropic correction tool. 'convert2mtz' file conversion tool. Autoconf build system option.
16/06/06:
Rotation fixes. Backport of ccp4 utilities from 2.0 branch.
31/08/05:
Minimol fix. Additional cfft output.
15/07/05:
Fedora Core 4 NaN fix. New mapfilter method to support NCS in pirate.
17/03/05:
Minor portability fixes for CCP4 release. 'Lattman' spelling fix (sorry).
25/02/05:
Minor portability fixes for CCP4 release.
22/11/04:
Minor portability fixes for CCP4 release.
22/10/04:
Added Fortran sfcalc demo code. Fix in SF weighting 'best' coeffs (from RWGK).
12/10/04:
Fixes and testing of SF calc, SF weighting. Additional cctbx methods. cmakereference app for pirate.
16/07/04:
Add some additional spacegroup methods, extend utilities and add 2 new utilties programs.
25/06/04:
Fix for compilation -O3 on gcc 3.2, other portability fixes, add 1 new jiffy programs.
16/06/04:
Add structure factor calculation with bulk solvent method, sigmaa spline method, add 3 new jiffy programs.
25/05/04:
Add error checking on mtz/map i/o, add origin/hand matching method, add map curvature methods, add 4 new jiffy programs.
06/04/04:
Synchronize to fixes in CCP4 libs.
08/03/04:
Bugfix in MiniMol export to MMDB.
18/02/04:
Bugfix in LogPhaseProb conversion to and from HL coeffs.
03/02/04:
Bugfixes in MiniMol, license update, CCP4v5 install.
27/10/03:
Virtual destructors adjusted for gcc 3.2 bug.
23/10/03:
MTZ History now preserved. Created MTZ's now fixed for common spacegroups. Virtual destructors supplied for all virtual bases (I hope).
08/10/03:
Second attempt at update for new CCP4 v5 libraries.
06/10/03:
Update for new CCP4 v5 libraries.
31/07/03:
New classes for phase probability distributions. Lots of portability fixes.
18/07/03:
License now LGPL (or CCP4 part 0). SCONS now build non-shared libraries on alpha and sun. rpath still not implmented.
07/06/03:
Resolution function tidyup, added SCONS build system.
30/05/03:
Bug fix release for xmap crash and gcc 2.95.3.
17/05/03:
API change from previous release reversed.
14/05/03:
Port Xmap and Spacegroup to ObjectCache architecture for improved performance.
24/04/03:
More documentation. Even more documentation. Documentation tidyup. MiniMol tidyup.
17/04/03:
New MMDB lightweight interface added. New MiniMol STL model added.
10/04/03:
Separated out old MMDB interface as separate package. Started work for ObjectCache architecture. Fixes for Windows build using MinGW.
27/03/03:
Support for new CCP4 C-libraries. New fast NaN tests.
12/03/03:
Fix reflection cif build. Fix to mmdb wrapper segfault.
04/03/03:
Reflection cif import added (Paul Emsley). Preparation for new MTZ interface. Minor updates.
14/02/03:
Tiny MMDB 'is_atom()' fix. Minor updates.
07/02/03:
Ported to Sun. This version tested on gcc 3.2, SGI, Alpha, Sun. Hopefully still builds on MacOSX and gcc 2.96 too.
20/01/03:
Implemented AtomShapeFn, with Agarwal coeffs for isotropic atoms.
10/01/03:
Minor cleanups.
08/01/03:
New FFFear methods, MapFilter methods, generic Euler angles.
10/12/02:
+=, -= implemented for all maps, Vec3<>s.
28/11/02:
Heavy spacegroup testing completed: see cctbxtest.
22/11/02:
Sparse FFT map added.
23/10/02:
Ramachandran class, FFFear methods, new FFTmap backend.
10/10/02:
All files and libraries reorganised, mccp4 and cctbx optional.
07/10/02:
Stand-alone spacegroup library.
30/09/02:
MMDB associative behaviour, MMDB unsorted selections, map statistics objects, map sorting object, PHS file i/o.
30/08/02:
Generic rotation class, least squares coordinate fitting, and lots of stress testing on real calculations.
18/07/02:
Function objects for structure factor calculations, skeletonisation. Message passing library added.
25/06/02:
Slight changes for skeletonisation.
24/06/02:
Anisotropic map calculation implemented (see sftest.cpp). Anisotropic basis function added to resolution function evaluator.
22/05/02:
Audit of communication in hierarchies completed. Minor changes to i/o classes.
08/05/02:
Form factor class added. Demo structure factor calculation added, using either FFT or direct summation. Map bug fixed (for spacegroups where symops do not commute, e.g. P422).
26/04/02:
Rewrite of coordinate types. Reflection datalist operators added.
21/03/02:
More complete MMDB wrapper. New classes for Aniso U's.
16/03/02:
First attempt at MMDB wrapper object. Numerous other cleanups.
05/03/02:
NX_operator, NXmap_operator added. Pluggable interpolators added. Code style imporvements. Resolution function evaluator speedups. New mccp4 library.
12/02/02:
More documentation, cleanups.
09/02/02:
Added lots of conversion operators for structure factor arithmetic and manipulation of HL coeffs. A new mini-ccp4 library includes both mmtzlib and cmaplib. Most importantly, the SGI PORT IS WORKING. There is now a 'fake' configure script which detect the platform. You'll need up to date compilers and gmake.
30/01/02:
Cleanups, more documentation.
23/01/02:
Hopefully finished method renaming, updated fft example.
22/01/02:
Major rewrite of the container hierarchy, including new inheritables (resolution, grid sampling), updated i/o classes, more flexibility, more automation. In particular containers can now be stored in STL vectors.
13/01/02:
New classes for grid samplings (consistent with spacegroup, cell, resolution and FFT), and reciprocal space fractional and orthogonal coordinates. Documentation improvements (now 250 pages).
11/01/02:
Bspline FFTmap class added. Classes for orthogonal and fractional gradients and curvatures and their transformations added. Map I/O class now imports and exports NXmap<>s.
07/01/02:
Map I/O class now imports and exports Xmap<>s. NXmap<>s coming soon. The patched CMAP lib has now been packaged, and the auto-install script updated accordingly.
04/01/02:
Map I/O class started. Map import is working, as long as you have a hacked version of the CMAP lib. I'll tidy this up for distribution as soon as I can.
19/12/01:
More tidyups.
15/12/01:
More tidyups.
13/12/01:
More tidyups: easier MTZ import function, lose the last few pointer methods, fill in some default parameters to allow default name generation for container objects.
08/12/01:
Basic interpolation methods added to Xmap. Documentation improvements.
05/12/01:
Smooth bspline resolution basis function implemented. Lots more cleanups.
04/12/01:
'cfft' works again. Major cleanups. 'HKL_data_base' now contains a full list of virtual functions. Naive binner replaced with something rather more sensible.
03/12/01:
Implemented the strict donor/recipient model for inheriting cell and spacegroup information. Some tidying up will probably be needed. I think cfft is broken - I don't know when this happened yet.
01/12/01:
Iterators and reflection classes renamed to something clearer. Updated to use cctbx 1.0. That should make installation rather simpler.
29/11/01:
The mtz i/o layer has been abstracted from the Clipper core, i.e. Clipper is now completely independent of MTZ (and therefore CCP4). This should make it very simple to interface to other file formats, e.g. CNS, and eventually the PHENIX database.
A sigmaa-target has been implemented for the resolution function evaluator. Convergence is not very fast since it doesn't know how to pick sensible starting values, and it produces copious debugging output, but I think it is working.
01/11/01:
Conversion operators to convert between HKL_data types are implented. (Unary only for now, but binary operators are easy). A sample operator to convert phi_fom to abcd is provided. The reciprocal ASU is now mandatory, as this allows rather faster symmetry lookups.
15/10/01:
Resolution function evaluator implemented. This will evaluate an arbitrary function of HKL, by optimising the parameters of a user defined basis function to minimise a user defined target functions. This completely replaces the idea of 'resolution bins', and does a lot of other things besides. A terget for mean |F|2 is provided, a sigmaa taget shouldn't be too hard.
FFTw config has changed again: FFTw should be configured with just --enable-float
01/10/01:
Do type conversion in fft's. FFTw should be configured with --enable-float --enable-type-prefix
25/09/01:
Update to latest version of cctbx.
10/09/01:
Small tidyups and documentation improvements.
04/09/01:
Various small tidyups and documentation improvements. umtzlib extended to handle multi-record MTZ files.
01/09/01:
MTZ interface completely replaced. MTZ i/o is now handled through a new lightweight C library: umtzlib/mmtzlib (Micro/Mini mtzlib). The mtz i/o interface has also been cleaned up.
16/08/01:
Interface redesign completed. The whole package is now (at least from the outside) written in such a way that programs can be written without using new, delete, or pointers. License changed to CCP4 part (i).
09/08/01:
FFTs implemented! You'll need fftw. The interfaces have been largely redesigned to remove most of the pointers and new/delete. My current priorities are: finishing the interface cleanup, relicencing under CCP4 part (i) (to be consistent with fftw), writing a binner/optimiser, and a non-crystal map class. Long term it would be nice to implement mmdb coordinate objects and density generation (including anisotropic atoms).
26/07/01:
Two big jobs completed: Firstly, the optimised map class is working. Secondly, the package now uses the cctbx libraries for all its symmetry information. You'll need to install cctbx to compile clipper. The Makefile needs to be tweaked by hand for now.
29/06/01:
Map class working (but not optimised, and no interpolation yet). More importantly I've done another major re-architecture. Every object now comes in two forms: a non-tree and a tree variant. You can now use the maps and Datalists as stand-alone components, although for Datalists you will have to manage linking a Datalist to an HKL_list yourself. In future the map class will probably be split up in the same way, providing one object which provides organizational and fast indexing services, from which a number of Data objects can be hung.
20/06/01:
Map class started (It doesn't build yet). Spacegroup extended to include ASU calculation.
01/05/01:
MTZ io re-written to allow extension to other formats in future. Other general tidyups.
25/04/01:
Created a simple `cad' utility to combine and manipulate mtz files as clipper datalists. A few extra methods were provided for this purpose. In the light of this work the MTZ import/export framework is going to be rewritten again.
28/03/01:
Updated to latest CMTZ library.
27/03/01:
The mtz i/o has been rewritten to allow any combination of input, input-append, output, output-append. This should make it trivial to write a clipper-cad utility.
05/03/01:
Namespaces have been implemented. The data types have been templatised as `dtype' so that float or double data may be stored, and selected by a single `using' statement. (i/o to mtz must be float of course). All other values are defined as `ftype', defined in clipper_util, which will normally be double. (This could easily be templatised too).
22/02/01:
Efficient handle class for Datalists implemented. MTZ hierarchical name parsing improved. Recursive update fixed. Doxygen documentation implemented. CMTZ cell export bug fixed (my fault - thanks Martyn).
20/02/01:
Project level removed from both CMTZ and Clipper hierarchy. Minor architechture improvements.
12/02/01:
Mark 2 design now exports as well as imports MTZs.
10/02/01:
CMTZ modified to support hierarchical data naming and duplicate names. `reflection_data_mtz' now updated use the new data structure (import works, export still pending).
07/02/01:
Data structure completely rewritten. The data hierarchy is now a completely generic tree object, so any type can be insterted anywhere. Objects are addressed using UNIX-like directory references. MTZ i/o has not yet been ported to the new structure, but MTZ items will arrive in the hierarchy at '/project/crystal/dataset/datalist', and must be similarly positioned for export.

Things to do

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[\\/]* | ?:[\\/]*) re_direlt='/[^/][^/]*/\.\./' # Canonicalize the pathname of ld ac_prog=`$ECHO "$ac_prog"| $SED 's%\\\\%/%g'` while $ECHO "$ac_prog" | $GREP "$re_direlt" > /dev/null 2>&1; do ac_prog=`$ECHO $ac_prog| $SED "s%$re_direlt%/%"` done test -z "$LD" && LD="$ac_prog" ;; "") # If it fails, then pretend we aren't using GCC. ac_prog=ld ;; *) # If it is relative, then search for the first ld in PATH. with_gnu_ld=unknown ;; esac elif test "$with_gnu_ld" = yes; then { $as_echo "$as_me:${as_lineno-$LINENO}: checking for GNU ld" >&5 $as_echo_n "checking for GNU ld... " >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for non-GNU ld" >&5 $as_echo_n "checking for non-GNU ld... 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It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. 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" >&6; } # Try some XSI features xsi_shell=no ( _lt_dummy="a/b/c" test "${_lt_dummy##*/},${_lt_dummy%/*},${_lt_dummy#??}"${_lt_dummy%"$_lt_dummy"}, \ = c,a/b,b/c, \ && eval 'test $(( 1 + 1 )) -eq 2 \ && test "${#_lt_dummy}" -eq 5' ) >/dev/null 2>&1 \ && xsi_shell=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $xsi_shell" >&5 $as_echo "$xsi_shell" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands \"+=\"" >&5 $as_echo_n "checking whether the shell understands \"+=\"... 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" >&6; } if ${lt_cv_to_host_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac fi to_host_file_cmd=$lt_cv_to_host_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_host_file_cmd" >&5 $as_echo "$lt_cv_to_host_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to toolchain format" >&5 $as_echo_n "checking how to convert $build file names to toolchain format... " >&6; } if ${lt_cv_to_tool_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else #assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac fi to_tool_file_cmd=$lt_cv_to_tool_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_tool_file_cmd" >&5 $as_echo "$lt_cv_to_tool_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if ${lt_cv_ld_reload_flag+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in cygwin* | mingw* | pw32* | cegcc*) if test "$GCC" != yes; then reload_cmds=false fi ;; darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if ${lt_cv_deplibs_check_method+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. # func_win32_libid assumes BSD nm, so disallow it if using MS dumpbin. if ( test "$lt_cv_nm_interface" = "BSD nm" && file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else # Keep this pattern in sync with the one in func_win32_libid. lt_cv_deplibs_check_method='file_magic file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc*) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; haiku*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9]\.[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[\1]\/[\1]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dlltool", so it can be a program name with args. set dummy ${ac_tool_prefix}dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DLLTOOL"; then ac_cv_prog_DLLTOOL="$DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DLLTOOL="${ac_tool_prefix}dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DLLTOOL=$ac_cv_prog_DLLTOOL if test -n "$DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DLLTOOL" >&5 $as_echo "$DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DLLTOOL"; then ac_ct_DLLTOOL=$DLLTOOL # Extract the first word of "dlltool", so it can be a program name with args. set dummy dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DLLTOOL"; then ac_cv_prog_ac_ct_DLLTOOL="$ac_ct_DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DLLTOOL="dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DLLTOOL=$ac_cv_prog_ac_ct_DLLTOOL if test -n "$ac_ct_DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DLLTOOL" >&5 $as_echo "$ac_ct_DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DLLTOOL" = x; then DLLTOOL="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DLLTOOL=$ac_ct_DLLTOOL fi else DLLTOOL="$ac_cv_prog_DLLTOOL" fi test -z "$DLLTOOL" && DLLTOOL=dlltool { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to associate runtime and link libraries" >&5 $as_echo_n "checking how to associate runtime and link libraries... " >&6; } if ${lt_cv_sharedlib_from_linklib_cmd+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh # decide which to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd="$ECHO" ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sharedlib_from_linklib_cmd" >&5 $as_echo "$lt_cv_sharedlib_from_linklib_cmd" >&6; } sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO if test -n "$ac_tool_prefix"; then for ac_prog in ar do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_AR="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$AR" && break done fi if test -z "$AR"; then ac_ct_AR=$AR for ac_prog in ar do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_AR="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_AR" && break done if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi fi : ${AR=ar} : ${AR_FLAGS=cru} { $as_echo "$as_me:${as_lineno-$LINENO}: checking for archiver @FILE support" >&5 $as_echo_n "checking for archiver @FILE support... " >&6; } if ${lt_cv_ar_at_file+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ar_at_file=no cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_compile "$LINENO"; then : echo conftest.$ac_objext > conftest.lst lt_ar_try='$AR $AR_FLAGS libconftest.a @conftest.lst >&5' { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test "$ac_status" -eq 0; then # Ensure the archiver fails upon bogus file names. rm -f conftest.$ac_objext libconftest.a { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test "$ac_status" -ne 0; then lt_cv_ar_at_file=@ fi fi rm -f conftest.* libconftest.a fi rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ar_at_file" >&5 $as_echo "$lt_cv_ar_at_file" >&6; } if test "x$lt_cv_ar_at_file" = xno; then archiver_list_spec= else archiver_list_spec=$lt_cv_ar_at_file fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$tool_oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$tool_oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$tool_oldlib" fi case $host_os in darwin*) lock_old_archive_extraction=yes ;; *) lock_old_archive_extraction=no ;; esac # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if ${lt_cv_sys_global_symbol_pipe+:} false; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\)[ ]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\)[ ]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[@]FILE' >/dev/null; then nm_file_list_spec='@' fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for sysroot" >&5 $as_echo_n "checking for sysroot... " >&6; } # Check whether --with-sysroot was given. if test "${with_sysroot+set}" = set; then : withval=$with_sysroot; else with_sysroot=no fi lt_sysroot= case ${with_sysroot} in #( yes) if test "$GCC" = yes; then lt_sysroot=`$CC --print-sysroot 2>/dev/null` fi ;; #( /*) lt_sysroot=`echo "$with_sysroot" | sed -e "$sed_quote_subst"` ;; #( no|'') ;; #( *) { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${with_sysroot}" >&5 $as_echo "${with_sysroot}" >&6; } as_fn_error $? "The sysroot must be an absolute path." "$LINENO" 5 ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${lt_sysroot:-no}" >&5 $as_echo "${lt_sysroot:-no}" >&6; } # Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if ${lt_cv_cc_needs_belf+:} false; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; *-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) case $host in i?86-*-solaris*) LD="${LD-ld} -m elf_x86_64" ;; sparc*-*-solaris*) LD="${LD-ld} -m elf64_sparc" ;; esac # GNU ld 2.21 introduced _sol2 emulations. Use them if available. if ${LD-ld} -V | grep _sol2 >/dev/null 2>&1; then LD="${LD-ld}_sol2" fi ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}mt", so it can be a program name with args. set dummy ${ac_tool_prefix}mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$MANIFEST_TOOL"; then ac_cv_prog_MANIFEST_TOOL="$MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_MANIFEST_TOOL="${ac_tool_prefix}mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi MANIFEST_TOOL=$ac_cv_prog_MANIFEST_TOOL if test -n "$MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $MANIFEST_TOOL" >&5 $as_echo "$MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_MANIFEST_TOOL"; then ac_ct_MANIFEST_TOOL=$MANIFEST_TOOL # Extract the first word of "mt", so it can be a program name with args. set dummy mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_MANIFEST_TOOL"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="$ac_ct_MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_MANIFEST_TOOL=$ac_cv_prog_ac_ct_MANIFEST_TOOL if test -n "$ac_ct_MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_MANIFEST_TOOL" >&5 $as_echo "$ac_ct_MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_MANIFEST_TOOL" = x; then MANIFEST_TOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac MANIFEST_TOOL=$ac_ct_MANIFEST_TOOL fi else MANIFEST_TOOL="$ac_cv_prog_MANIFEST_TOOL" fi test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt { $as_echo "$as_me:${as_lineno-$LINENO}: checking if $MANIFEST_TOOL is a manifest tool" >&5 $as_echo_n "checking if $MANIFEST_TOOL is a manifest tool... " >&6; } if ${lt_cv_path_mainfest_tool+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&5 $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&5 if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_mainfest_tool" >&5 $as_echo "$lt_cv_path_mainfest_tool" >&6; } if test "x$lt_cv_path_mainfest_tool" != xyes; then MANIFEST_TOOL=: fi case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... 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Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.i conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.i conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #ifdef __STDC__ # include #else # include #endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.i conftest.$ac_ext # OK, works on sane cases. 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This will affect the creation of libtool libraries that *** depend on shared libraries, but programs linked with such libtool *** libraries will work regardless of this problem. Nevertheless, you *** may want to report the problem to your system manager and/or to *** bug-libtool@gnu.org _LT_EOF fi ;; esac fi break fi done IFS="$lt_save_ifs" MAGIC_CMD="$lt_save_MAGIC_CMD" ;; esac fi MAGIC_CMD="$lt_cv_path_MAGIC_CMD" if test -n "$MAGIC_CMD"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $MAGIC_CMD" >&5 $as_echo "$MAGIC_CMD" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test -z "$lt_cv_path_MAGIC_CMD"; then if test -n "$ac_tool_prefix"; then { $as_echo "$as_me:${as_lineno-$LINENO}: checking for file" >&5 $as_echo_n "checking for file... 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The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath_+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath_=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath_ fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then func_echo_all "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath_+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath_=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath_ fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' ${wl}-bernotok' allow_undefined_flag=' ${wl}-berok' if test "$with_gnu_ld" = yes; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec='${wl}--whole-archive$convenience ${wl}--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' fi archive_cmds_need_lc=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; m68k) archive_cmds='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. case $cc_basename in cl*) # Native MSVC hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported always_export_symbols=yes file_list_spec='@' # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $output_objdir/$soname $libobjs $compiler_flags $deplibs -Wl,-dll~linknames=' archive_expsym_cmds='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then sed -n -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' -e '1\\\!p' < $export_symbols > $output_objdir/$soname.exp; else sed -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, )='true' enable_shared_with_static_runtimes=yes exclude_expsyms='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds='chmod 644 $oldlib' postlink_cmds='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile="$lt_outputfile.exe" lt_tool_outputfile="$lt_tool_outputfile.exe" ;; esac~ if test "$MANIFEST_TOOL" != ":" && test -f "$lt_outputfile.manifest"; then $MANIFEST_TOOL -manifest "$lt_tool_outputfile.manifest" -outputresource:"$lt_tool_outputfile" || exit 1; $RM "$lt_outputfile.manifest"; fi' ;; *) # Assume MSVC wrapper hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $lib $libobjs $compiler_flags `func_echo_all "$deplibs" | $SED '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds='true' # FIXME: Should let the user specify the lib program. old_archive_cmds='lib -OUT:$oldlib$oldobjs$old_deplibs' enable_shared_with_static_runtimes=yes ;; esac ;; darwin* | rhapsody*) archive_cmds_need_lc=no hardcode_direct=no hardcode_automatic=yes hardcode_shlibpath_var=unsupported if test "$lt_cv_ld_force_load" = "yes"; then whole_archive_flag_spec='`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience ${wl}-force_load,$conv\"; done; func_echo_all \"$new_convenience\"`' else whole_archive_flag_spec='' fi link_all_deplibs=yes allow_undefined_flag="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=func_echo_all archive_cmds="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs=no fi ;; dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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*) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~echo DATA >> $output_objdir/$libname.def~echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; 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do libname=`func_echo_all "$lib" | $SED '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $RM /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done' ;; esac ;; beos*) library_names_spec='${libname}${shared_ext}' dynamic_linker="$host_os ld.so" shlibpath_var=LIBRARY_PATH ;; bsdi[45]*) version_type=linux # correct to gnu/linux during the next big refactor need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib" sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib" # the default ld.so.conf also contains /usr/contrib/lib and # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow # libtool to hard-code these into programs ;; 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cygwin*) # Convert to unix form, then to dos form, then back to unix form # but this time dos style (no spaces!) so that the unix form looks # like /cygdrive/c/PROGRA~1:/cygdr... sys_lib_search_path_spec=`cygpath --path --unix "$LIB"` sys_lib_search_path_spec=`cygpath --path --dos "$sys_lib_search_path_spec" 2>/dev/null` sys_lib_search_path_spec=`cygpath --path --unix "$sys_lib_search_path_spec" | $SED -e "s/$PATH_SEPARATOR/ /g"` ;; *) sys_lib_search_path_spec="$LIB" if $ECHO "$sys_lib_search_path_spec" | $GREP ';[c-zC-Z]:/' >/dev/null; then # It is most probably a Windows format PATH. sys_lib_search_path_spec=`$ECHO "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'` else sys_lib_search_path_spec=`$ECHO "$sys_lib_search_path_spec" | $SED -e "s/$PATH_SEPARATOR/ /g"` fi # FIXME: find the short name or the path components, as spaces are # common. 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When/if they implement a new # versioning mechanism, adjust this. if test -x /usr/bin/objformat; then objformat=`/usr/bin/objformat` else case $host_os in freebsd[23].*) objformat=aout ;; *) objformat=elf ;; esac fi version_type=freebsd-$objformat case $version_type in freebsd-elf*) library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}' need_version=no need_lib_prefix=no ;; freebsd-*) library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix' need_version=yes ;; esac shlibpath_var=LD_LIBRARY_PATH case $host_os in freebsd2.*) shlibpath_overrides_runpath=yes ;; freebsd3.[01]* | freebsdelf3.[01]*) shlibpath_overrides_runpath=yes hardcode_into_libs=yes ;; freebsd3.[2-9]* | freebsdelf3.[2-9]* | \ freebsd4.[0-5] | freebsdelf4.[0-5] | freebsd4.1.1 | freebsdelf4.1.1) shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; *) # from 4.6 on, and DragonFly shlibpath_overrides_runpath=yes hardcode_into_libs=yes ;; esac ;; gnu*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; haiku*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no dynamic_linker="$host_os runtime_loader" library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LIBRARY_PATH shlibpath_overrides_runpath=yes sys_lib_dlsearch_path_spec='/boot/home/config/lib /boot/common/lib /boot/system/lib' hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' if test "X$HPUX_IA64_MODE" = X32; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; hppa*64*) shrext_cmds='.sl' hardcode_into_libs=yes dynamic_linker="$host_os dld.sl" shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; *) shrext_cmds='.sl' dynamic_linker="$host_os dld.sl" shlibpath_var=SHLIB_PATH shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' ;; esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[3-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test "$lt_cv_prog_gnu_ld" = yes; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH if ${lt_cv_shlibpath_overrides_runpath+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$lt_prog_compiler_wl\"; \ LDFLAGS=\"\$LDFLAGS $hardcode_libdir_flag_spec\"" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : if ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null; then : lt_cv_shlibpath_overrides_runpath=yes fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS libdir=$save_libdir fi shlibpath_overrides_runpath=$lt_cv_shlibpath_overrides_runpath # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Append ld.so.conf contents to the search path if test -f /etc/ld.so.conf; then lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" fi # We used to test for /lib/ld.so.1 and disable shared libraries on # powerpc, because MkLinux only supported shared libraries with the # GNU dynamic linker. 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*nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd*) version_type=sunos sys_lib_dlsearch_path_spec="/usr/lib" need_lib_prefix=no # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs. case $host_os in openbsd3.3 | openbsd3.3.*) need_version=yes ;; *) need_version=no ;; esac library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then case $host_os in openbsd2.[89] | openbsd2.[89].*) shlibpath_overrides_runpath=no ;; *) shlibpath_overrides_runpath=yes ;; esac else shlibpath_overrides_runpath=yes fi ;; os2*) libname_spec='$name' shrext_cmds=".dll" need_lib_prefix=no library_names_spec='$libname${shared_ext} $libname.a' dynamic_linker='OS/2 ld.exe' shlibpath_var=LIBPATH ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec" ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test "$with_gnu_ld" = yes; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; siemens) need_lib_prefix=no ;; motorola) need_lib_prefix=no need_version=no shlibpath_overrides_runpath=no sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib' ;; esac ;; sysv4*MP*) if test -d /usr/nec ;then version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}' soname_spec='$libname${shared_ext}.$major' shlibpath_var=LD_LIBRARY_PATH fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) version_type=freebsd-elf need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes if test "$with_gnu_ld" = yes; then sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib' else sys_lib_search_path_spec='/usr/ccs/lib /usr/lib' case $host_os in sco3.2v5*) sys_lib_search_path_spec="$sys_lib_search_path_spec /lib" ;; esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. Preferred cross-host = GNU/Linux. version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; uts4*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH ;; *) dynamic_linker=no ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: $dynamic_linker" >&5 $as_echo "$dynamic_linker" >&6; } test "$dynamic_linker" = no && can_build_shared=no variables_saved_for_relink="PATH $shlibpath_var $runpath_var" if test "$GCC" = yes; then variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH" fi if test "${lt_cv_sys_lib_search_path_spec+set}" = set; then sys_lib_search_path_spec="$lt_cv_sys_lib_search_path_spec" fi if test "${lt_cv_sys_lib_dlsearch_path_spec+set}" = set; then sys_lib_dlsearch_path_spec="$lt_cv_sys_lib_dlsearch_path_spec" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to hardcode library paths into programs" >&5 $as_echo_n "checking how to hardcode library paths into programs... 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If you *** really care for shared libraries, you may want to install binutils *** 2.20 or above, or modify your PATH so that a non-GNU linker is found. *** You will then need to restart the configuration process. _LT_EOF fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; beos*) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then allow_undefined_flag_F77=unsupported # Joseph Beckenbach says some releases of gcc # support --undefined. This deserves some investigation. FIXME archive_cmds_F77='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' else ld_shlibs_F77=no fi ;; cygwin* | mingw* | pw32* | cegcc*) # _LT_TAGVAR(hardcode_libdir_flag_spec, F77) is actually meaningless, # as there is no search path for DLLs. hardcode_libdir_flag_spec_F77='-L$libdir' export_dynamic_flag_spec_F77='${wl}--export-all-symbols' allow_undefined_flag_F77=unsupported always_export_symbols_F77=no enable_shared_with_static_runtimes_F77=yes export_symbols_cmds_F77='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1 DATA/;s/^.*[ ]__nm__\([^ ]*\)[ ][^ ]*/\1 DATA/;/^I[ ]/d;/^[AITW][ ]/s/.* //'\'' | sort | uniq > $export_symbols' exclude_expsyms_F77='[_]+GLOBAL_OFFSET_TABLE_|[_]+GLOBAL__[FID]_.*|[_]+head_[A-Za-z0-9_]+_dll|[A-Za-z0-9_]+_dll_iname' if $LD --help 2>&1 | $GREP 'auto-import' > /dev/null; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' # If the export-symbols file already is a .def file (1st line # is EXPORTS), use it as is; otherwise, prepend... archive_expsym_cmds_F77='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then cp $export_symbols $output_objdir/$soname.def; else echo EXPORTS > $output_objdir/$soname.def; cat $export_symbols >> $output_objdir/$soname.def; fi~ $CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' else ld_shlibs_F77=no fi ;; haiku*) archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' link_all_deplibs_F77=yes ;; interix[3-9]*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc. # Instead, shared libraries are loaded at an image base (0x10000000 by # default) and relocated if they conflict, which is a slow very memory # consuming and fragmenting process. To avoid this, we pick a random, # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link # time. Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds_F77='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu | kopensolaris*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag=' $pic_flag' tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group f77 and f90 compilers whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec_F77= tmp_sharedflag='--shared' ;; xl[cC]* | bgxl[cC]* | mpixl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; nvcc*) # Cuda Compiler Driver 2.2 whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object_F77=yes ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec_F77='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object_F77=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds_F77='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_F77='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf* | bgf* | bgxlf* | mpixlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec_F77='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' archive_cmds_F77='$LD -shared $libobjs $deplibs $linker_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_F77='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $linker_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs_F77=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs_F77=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs_F77=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; esac ;; sunos4*) archive_cmds_F77='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; esac if test "$ld_shlibs_F77" = no; then runpath_var= hardcode_libdir_flag_spec_F77= export_dynamic_flag_spec_F77= whole_archive_flag_spec_F77= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag_F77=unsupported always_export_symbols_F77=yes archive_expsym_cmds_F77='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L_F77=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct_F77=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm # Also, AIX nm treats weak defined symbols like other global # defined symbols, whereas GNU nm marks them as "W". if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds_F77='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds_F77='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_F77='' hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes file_list_spec_F77='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_F77=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_F77=yes hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_libdir_separator_F77= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_F77='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_F77=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_F77='-berok' # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__F77+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__F77=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__F77"; then lt_cv_aix_libpath__F77=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__F77"; then lt_cv_aix_libpath__F77="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath__F77 fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_F77='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then func_echo_all "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_F77="-z nodefs" archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__F77+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__F77=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__F77"; then lt_cv_aix_libpath__F77=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__F77"; then lt_cv_aix_libpath__F77="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath__F77 fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_F77=' ${wl}-bernotok' allow_undefined_flag_F77=' ${wl}-berok' if test "$with_gnu_ld" = yes; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec_F77='${wl}--whole-archive$convenience ${wl}--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_F77='$convenience' fi archive_cmds_need_lc_F77=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_F77=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. case $cc_basename in cl*) # Native MSVC hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported always_export_symbols_F77=yes file_list_spec_F77='@' # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $output_objdir/$soname $libobjs $compiler_flags $deplibs -Wl,-dll~linknames=' archive_expsym_cmds_F77='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then sed -n -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' -e '1\\\!p' < $export_symbols > $output_objdir/$soname.exp; else sed -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, F77)='true' enable_shared_with_static_runtimes_F77=yes exclude_expsyms_F77='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds_F77='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds_F77='chmod 644 $oldlib' postlink_cmds_F77='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile="$lt_outputfile.exe" lt_tool_outputfile="$lt_tool_outputfile.exe" ;; esac~ if test "$MANIFEST_TOOL" != ":" && test -f "$lt_outputfile.manifest"; then $MANIFEST_TOOL -manifest "$lt_tool_outputfile.manifest" -outputresource:"$lt_tool_outputfile" || exit 1; $RM "$lt_outputfile.manifest"; fi' ;; *) # Assume MSVC wrapper hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `func_echo_all "$deplibs" | $SED '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_F77='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_F77='lib -OUT:$oldlib$oldobjs$old_deplibs' enable_shared_with_static_runtimes_F77=yes ;; esac ;; darwin* | rhapsody*) archive_cmds_need_lc_F77=no hardcode_direct_F77=no hardcode_automatic_F77=yes hardcode_shlibpath_var_F77=unsupported if test "$lt_cv_ld_force_load" = "yes"; then whole_archive_flag_spec_F77='`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience ${wl}-force_load,$conv\"; done; func_echo_all \"$new_convenience\"`' compiler_needs_object_F77=yes else whole_archive_flag_spec_F77='' fi link_all_deplibs_F77=yes allow_undefined_flag_F77="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=func_echo_all archive_cmds_F77="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_F77="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_F77="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_F77="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_F77=no fi ;; dgux*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2.*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_F77='$RM $output_objdir/$soname~$CC -shared $pic_flag ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_F77='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes export_dynamic_flag_spec_F77='${wl}-E' ;; hpux10*) if test "$GCC" = yes && test "$with_gnu_ld" = no; then archive_cmds_F77='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes fi ;; hpux11*) if test "$GCC" = yes && test "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no ;; *) hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. # This should be the same for all languages, so no per-tag cache variable. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the $host_os linker accepts -exported_symbol" >&5 $as_echo_n "checking whether the $host_os linker accepts -exported_symbol... " >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF subroutine foo end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test "$lt_cv_irix_exported_symbol" = yes; then archive_expsym_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: inherit_rpath_F77=yes link_all_deplibs_F77=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; newsos6) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_shlibpath_var_F77=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no hardcode_direct_absolute_F77=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-R$libdir' ;; *) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_F77=no fi ;; os2*) hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes allow_undefined_flag_F77=unsupported archive_cmds_F77='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~echo DATA >> $output_objdir/$libname.def~echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $pic_flag $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_F77='-rpath $libdir' fi archive_cmds_need_lc_F77='no' hardcode_libdir_separator_F77=: ;; solaris*) no_undefined_flag_F77=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_F77='$CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_F77='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_shlibpath_var_F77=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec_F77='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec_F77='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs_F77=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds_F77='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; sysv4) case $host_vendor in sni) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds_F77='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds_F77='$CC -r -o $output$reload_objs' hardcode_direct_F77=no ;; motorola) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var_F77=no ;; sysv4.3*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_F77=no export_dynamic_flag_spec_F77='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_F77=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs_F77=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag_F77='${wl}-z,text' archive_cmds_need_lc_F77=no hardcode_shlibpath_var_F77=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds_F77='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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enable_shared_with_static_runtimes='`$ECHO "$enable_shared_with_static_runtimes" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec='`$ECHO "$export_dynamic_flag_spec" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec='`$ECHO "$whole_archive_flag_spec" | $SED "$delay_single_quote_subst"`' compiler_needs_object='`$ECHO "$compiler_needs_object" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds='`$ECHO "$old_archive_from_new_cmds" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds='`$ECHO "$old_archive_from_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds='`$ECHO "$archive_cmds" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds='`$ECHO "$archive_expsym_cmds" | $SED "$delay_single_quote_subst"`' module_cmds='`$ECHO "$module_cmds" | $SED "$delay_single_quote_subst"`' module_expsym_cmds='`$ECHO "$module_expsym_cmds" | $SED "$delay_single_quote_subst"`' with_gnu_ld='`$ECHO "$with_gnu_ld" | $SED 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"$delay_single_quote_subst"`' always_export_symbols='`$ECHO "$always_export_symbols" | $SED "$delay_single_quote_subst"`' export_symbols_cmds='`$ECHO "$export_symbols_cmds" | $SED "$delay_single_quote_subst"`' exclude_expsyms='`$ECHO "$exclude_expsyms" | $SED "$delay_single_quote_subst"`' include_expsyms='`$ECHO "$include_expsyms" | $SED "$delay_single_quote_subst"`' prelink_cmds='`$ECHO "$prelink_cmds" | $SED "$delay_single_quote_subst"`' postlink_cmds='`$ECHO "$postlink_cmds" | $SED "$delay_single_quote_subst"`' file_list_spec='`$ECHO "$file_list_spec" | $SED "$delay_single_quote_subst"`' variables_saved_for_relink='`$ECHO "$variables_saved_for_relink" | $SED "$delay_single_quote_subst"`' need_lib_prefix='`$ECHO "$need_lib_prefix" | $SED "$delay_single_quote_subst"`' need_version='`$ECHO "$need_version" | $SED "$delay_single_quote_subst"`' version_type='`$ECHO "$version_type" | $SED "$delay_single_quote_subst"`' runpath_var='`$ECHO "$runpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_var='`$ECHO "$shlibpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_overrides_runpath='`$ECHO "$shlibpath_overrides_runpath" | $SED "$delay_single_quote_subst"`' libname_spec='`$ECHO "$libname_spec" | $SED "$delay_single_quote_subst"`' library_names_spec='`$ECHO "$library_names_spec" | $SED "$delay_single_quote_subst"`' soname_spec='`$ECHO "$soname_spec" | $SED "$delay_single_quote_subst"`' install_override_mode='`$ECHO "$install_override_mode" | $SED "$delay_single_quote_subst"`' postinstall_cmds='`$ECHO "$postinstall_cmds" | $SED "$delay_single_quote_subst"`' postuninstall_cmds='`$ECHO "$postuninstall_cmds" | $SED "$delay_single_quote_subst"`' finish_cmds='`$ECHO "$finish_cmds" | $SED "$delay_single_quote_subst"`' finish_eval='`$ECHO "$finish_eval" | $SED "$delay_single_quote_subst"`' hardcode_into_libs='`$ECHO "$hardcode_into_libs" | $SED "$delay_single_quote_subst"`' sys_lib_search_path_spec='`$ECHO "$sys_lib_search_path_spec" | $SED "$delay_single_quote_subst"`' sys_lib_dlsearch_path_spec='`$ECHO "$sys_lib_dlsearch_path_spec" | $SED "$delay_single_quote_subst"`' hardcode_action='`$ECHO "$hardcode_action" | $SED "$delay_single_quote_subst"`' enable_dlopen='`$ECHO "$enable_dlopen" | $SED "$delay_single_quote_subst"`' enable_dlopen_self='`$ECHO "$enable_dlopen_self" | $SED "$delay_single_quote_subst"`' enable_dlopen_self_static='`$ECHO "$enable_dlopen_self_static" | $SED "$delay_single_quote_subst"`' old_striplib='`$ECHO "$old_striplib" | $SED "$delay_single_quote_subst"`' striplib='`$ECHO "$striplib" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs='`$ECHO "$compiler_lib_search_dirs" | $SED "$delay_single_quote_subst"`' predep_objects='`$ECHO "$predep_objects" | $SED "$delay_single_quote_subst"`' postdep_objects='`$ECHO "$postdep_objects" | $SED "$delay_single_quote_subst"`' predeps='`$ECHO "$predeps" | $SED "$delay_single_quote_subst"`' postdeps='`$ECHO "$postdeps" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path='`$ECHO "$compiler_lib_search_path" | $SED "$delay_single_quote_subst"`' LD_CXX='`$ECHO "$LD_CXX" | $SED "$delay_single_quote_subst"`' LD_F77='`$ECHO "$LD_F77" | $SED "$delay_single_quote_subst"`' reload_flag_CXX='`$ECHO "$reload_flag_CXX" | $SED "$delay_single_quote_subst"`' reload_flag_F77='`$ECHO "$reload_flag_F77" | $SED "$delay_single_quote_subst"`' reload_cmds_CXX='`$ECHO "$reload_cmds_CXX" | $SED "$delay_single_quote_subst"`' reload_cmds_F77='`$ECHO "$reload_cmds_F77" | $SED "$delay_single_quote_subst"`' old_archive_cmds_CXX='`$ECHO "$old_archive_cmds_CXX" | $SED "$delay_single_quote_subst"`' old_archive_cmds_F77='`$ECHO "$old_archive_cmds_F77" | $SED "$delay_single_quote_subst"`' compiler_CXX='`$ECHO "$compiler_CXX" | $SED "$delay_single_quote_subst"`' compiler_F77='`$ECHO "$compiler_F77" | $SED "$delay_single_quote_subst"`' GCC_CXX='`$ECHO "$GCC_CXX" | $SED "$delay_single_quote_subst"`' GCC_F77='`$ECHO "$GCC_F77" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag_CXX='`$ECHO "$lt_prog_compiler_no_builtin_flag_CXX" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag_F77='`$ECHO "$lt_prog_compiler_no_builtin_flag_F77" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic_CXX='`$ECHO "$lt_prog_compiler_pic_CXX" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic_F77='`$ECHO "$lt_prog_compiler_pic_F77" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl_CXX='`$ECHO "$lt_prog_compiler_wl_CXX" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl_F77='`$ECHO "$lt_prog_compiler_wl_F77" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static_CXX='`$ECHO "$lt_prog_compiler_static_CXX" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static_F77='`$ECHO "$lt_prog_compiler_static_F77" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o_CXX='`$ECHO "$lt_cv_prog_compiler_c_o_CXX" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o_F77='`$ECHO "$lt_cv_prog_compiler_c_o_F77" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc_CXX='`$ECHO "$archive_cmds_need_lc_CXX" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc_F77='`$ECHO "$archive_cmds_need_lc_F77" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes_CXX='`$ECHO "$enable_shared_with_static_runtimes_CXX" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes_F77='`$ECHO "$enable_shared_with_static_runtimes_F77" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec_CXX='`$ECHO "$export_dynamic_flag_spec_CXX" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec_F77='`$ECHO "$export_dynamic_flag_spec_F77" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec_CXX='`$ECHO "$whole_archive_flag_spec_CXX" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec_F77='`$ECHO "$whole_archive_flag_spec_F77" | $SED "$delay_single_quote_subst"`' compiler_needs_object_CXX='`$ECHO "$compiler_needs_object_CXX" | $SED "$delay_single_quote_subst"`' compiler_needs_object_F77='`$ECHO "$compiler_needs_object_F77" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds_CXX='`$ECHO "$old_archive_from_new_cmds_CXX" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds_F77='`$ECHO "$old_archive_from_new_cmds_F77" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds_CXX='`$ECHO "$old_archive_from_expsyms_cmds_CXX" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds_F77='`$ECHO "$old_archive_from_expsyms_cmds_F77" | $SED "$delay_single_quote_subst"`' archive_cmds_CXX='`$ECHO "$archive_cmds_CXX" | $SED "$delay_single_quote_subst"`' archive_cmds_F77='`$ECHO "$archive_cmds_F77" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds_CXX='`$ECHO "$archive_expsym_cmds_CXX" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds_F77='`$ECHO "$archive_expsym_cmds_F77" | $SED "$delay_single_quote_subst"`' module_cmds_CXX='`$ECHO "$module_cmds_CXX" | $SED "$delay_single_quote_subst"`' module_cmds_F77='`$ECHO "$module_cmds_F77" | $SED "$delay_single_quote_subst"`' module_expsym_cmds_CXX='`$ECHO "$module_expsym_cmds_CXX" | $SED "$delay_single_quote_subst"`' module_expsym_cmds_F77='`$ECHO "$module_expsym_cmds_F77" | $SED "$delay_single_quote_subst"`' with_gnu_ld_CXX='`$ECHO "$with_gnu_ld_CXX" | $SED "$delay_single_quote_subst"`' with_gnu_ld_F77='`$ECHO "$with_gnu_ld_F77" | $SED "$delay_single_quote_subst"`' allow_undefined_flag_CXX='`$ECHO "$allow_undefined_flag_CXX" | $SED "$delay_single_quote_subst"`' allow_undefined_flag_F77='`$ECHO "$allow_undefined_flag_F77" | $SED "$delay_single_quote_subst"`' no_undefined_flag_CXX='`$ECHO "$no_undefined_flag_CXX" | $SED "$delay_single_quote_subst"`' no_undefined_flag_F77='`$ECHO "$no_undefined_flag_F77" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec_CXX='`$ECHO "$hardcode_libdir_flag_spec_CXX" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec_F77='`$ECHO "$hardcode_libdir_flag_spec_F77" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator_CXX='`$ECHO "$hardcode_libdir_separator_CXX" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator_F77='`$ECHO "$hardcode_libdir_separator_F77" | $SED "$delay_single_quote_subst"`' hardcode_direct_CXX='`$ECHO "$hardcode_direct_CXX" | $SED "$delay_single_quote_subst"`' hardcode_direct_F77='`$ECHO "$hardcode_direct_F77" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute_CXX='`$ECHO "$hardcode_direct_absolute_CXX" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute_F77='`$ECHO "$hardcode_direct_absolute_F77" | $SED "$delay_single_quote_subst"`' hardcode_minus_L_CXX='`$ECHO "$hardcode_minus_L_CXX" | $SED "$delay_single_quote_subst"`' hardcode_minus_L_F77='`$ECHO "$hardcode_minus_L_F77" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var_CXX='`$ECHO "$hardcode_shlibpath_var_CXX" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var_F77='`$ECHO "$hardcode_shlibpath_var_F77" | $SED "$delay_single_quote_subst"`' hardcode_automatic_CXX='`$ECHO "$hardcode_automatic_CXX" | $SED "$delay_single_quote_subst"`' hardcode_automatic_F77='`$ECHO "$hardcode_automatic_F77" | $SED "$delay_single_quote_subst"`' inherit_rpath_CXX='`$ECHO "$inherit_rpath_CXX" | $SED "$delay_single_quote_subst"`' inherit_rpath_F77='`$ECHO "$inherit_rpath_F77" | $SED "$delay_single_quote_subst"`' link_all_deplibs_CXX='`$ECHO "$link_all_deplibs_CXX" | $SED "$delay_single_quote_subst"`' link_all_deplibs_F77='`$ECHO "$link_all_deplibs_F77" | $SED "$delay_single_quote_subst"`' always_export_symbols_CXX='`$ECHO "$always_export_symbols_CXX" | $SED "$delay_single_quote_subst"`' always_export_symbols_F77='`$ECHO "$always_export_symbols_F77" | $SED "$delay_single_quote_subst"`' export_symbols_cmds_CXX='`$ECHO "$export_symbols_cmds_CXX" | $SED "$delay_single_quote_subst"`' export_symbols_cmds_F77='`$ECHO "$export_symbols_cmds_F77" | $SED "$delay_single_quote_subst"`' exclude_expsyms_CXX='`$ECHO "$exclude_expsyms_CXX" | $SED "$delay_single_quote_subst"`' exclude_expsyms_F77='`$ECHO "$exclude_expsyms_F77" | $SED "$delay_single_quote_subst"`' include_expsyms_CXX='`$ECHO "$include_expsyms_CXX" | $SED "$delay_single_quote_subst"`' include_expsyms_F77='`$ECHO "$include_expsyms_F77" | $SED "$delay_single_quote_subst"`' prelink_cmds_CXX='`$ECHO "$prelink_cmds_CXX" | $SED "$delay_single_quote_subst"`' prelink_cmds_F77='`$ECHO "$prelink_cmds_F77" | $SED "$delay_single_quote_subst"`' postlink_cmds_CXX='`$ECHO "$postlink_cmds_CXX" | $SED "$delay_single_quote_subst"`' postlink_cmds_F77='`$ECHO "$postlink_cmds_F77" | $SED "$delay_single_quote_subst"`' file_list_spec_CXX='`$ECHO "$file_list_spec_CXX" | $SED "$delay_single_quote_subst"`' file_list_spec_F77='`$ECHO "$file_list_spec_F77" | $SED "$delay_single_quote_subst"`' hardcode_action_CXX='`$ECHO "$hardcode_action_CXX" | $SED "$delay_single_quote_subst"`' hardcode_action_F77='`$ECHO "$hardcode_action_F77" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs_CXX='`$ECHO "$compiler_lib_search_dirs_CXX" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs_F77='`$ECHO "$compiler_lib_search_dirs_F77" | $SED "$delay_single_quote_subst"`' predep_objects_CXX='`$ECHO "$predep_objects_CXX" | $SED "$delay_single_quote_subst"`' predep_objects_F77='`$ECHO "$predep_objects_F77" | $SED "$delay_single_quote_subst"`' postdep_objects_CXX='`$ECHO "$postdep_objects_CXX" | $SED "$delay_single_quote_subst"`' postdep_objects_F77='`$ECHO "$postdep_objects_F77" | $SED "$delay_single_quote_subst"`' predeps_CXX='`$ECHO "$predeps_CXX" | $SED "$delay_single_quote_subst"`' predeps_F77='`$ECHO "$predeps_F77" | $SED "$delay_single_quote_subst"`' postdeps_CXX='`$ECHO "$postdeps_CXX" | $SED "$delay_single_quote_subst"`' postdeps_F77='`$ECHO "$postdeps_F77" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path_CXX='`$ECHO "$compiler_lib_search_path_CXX" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path_F77='`$ECHO "$compiler_lib_search_path_F77" | $SED "$delay_single_quote_subst"`' LTCC='$LTCC' LTCFLAGS='$LTCFLAGS' compiler='$compiler_DEFAULT' # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } # Quote evaled strings. for var in SHELL \ ECHO \ PATH_SEPARATOR \ SED \ GREP \ EGREP \ FGREP \ LD \ NM \ LN_S \ lt_SP2NL \ lt_NL2SP \ reload_flag \ OBJDUMP \ deplibs_check_method \ file_magic_cmd \ file_magic_glob \ want_nocaseglob \ DLLTOOL \ sharedlib_from_linklib_cmd \ AR \ AR_FLAGS \ archiver_list_spec \ STRIP \ RANLIB \ CC \ CFLAGS \ compiler \ lt_cv_sys_global_symbol_pipe \ lt_cv_sys_global_symbol_to_cdecl \ lt_cv_sys_global_symbol_to_c_name_address \ lt_cv_sys_global_symbol_to_c_name_address_lib_prefix \ nm_file_list_spec \ lt_prog_compiler_no_builtin_flag \ lt_prog_compiler_pic \ lt_prog_compiler_wl \ lt_prog_compiler_static \ lt_cv_prog_compiler_c_o \ need_locks \ MANIFEST_TOOL \ DSYMUTIL \ NMEDIT \ LIPO \ OTOOL \ OTOOL64 \ shrext_cmds \ export_dynamic_flag_spec \ whole_archive_flag_spec \ compiler_needs_object \ with_gnu_ld \ allow_undefined_flag \ no_undefined_flag \ hardcode_libdir_flag_spec \ hardcode_libdir_separator \ exclude_expsyms \ include_expsyms \ file_list_spec \ variables_saved_for_relink \ libname_spec \ library_names_spec \ soname_spec \ install_override_mode \ finish_eval \ old_striplib \ striplib \ compiler_lib_search_dirs \ predep_objects \ postdep_objects \ predeps \ postdeps \ compiler_lib_search_path \ LD_CXX \ LD_F77 \ reload_flag_CXX \ reload_flag_F77 \ compiler_CXX \ compiler_F77 \ lt_prog_compiler_no_builtin_flag_CXX \ lt_prog_compiler_no_builtin_flag_F77 \ lt_prog_compiler_pic_CXX \ lt_prog_compiler_pic_F77 \ lt_prog_compiler_wl_CXX \ lt_prog_compiler_wl_F77 \ lt_prog_compiler_static_CXX \ lt_prog_compiler_static_F77 \ lt_cv_prog_compiler_c_o_CXX \ lt_cv_prog_compiler_c_o_F77 \ export_dynamic_flag_spec_CXX \ 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then AC_PROG_F77 AC_F77_WRAPPERS fi AC_SEARCH_LIBS(cos, m, , AC_MSG_ERROR([math library not found.])) SINGLE_FFTW2 case $host_os in cygwin* | mingw* | pw32* | cegcc*) AC_CHECK_HEADER(windows.h, :, AC_MSG_ERROR(Windows headers not found)) ;; *) AX_PTHREAD ;; esac CLIPPER_LIBS="-lclipper-core" test "x$enable_contrib" != xno && CLIPPER_LIBS="-lclipper-contrib $CLIPPER_LIBS" test "x$enable_phs" != xno && CLIPPER_LIBS="-lclipper-phs $CLIPPER_LIBS" test "x$enable_cns" != xno && CLIPPER_LIBS="-lclipper-cns $CLIPPER_LIBS" test "x$enable_mmdb" = xyes && CLIPPER_LIBS="-lclipper-mmdb $CLIPPER_LIBS" test "x$enable_minimol" = xyes && CLIPPER_LIBS="-lclipper-minimol $CLIPPER_LIBS" test "x$enable_cif" = xyes && CLIPPER_LIBS="-lclipper-cif $CLIPPER_LIBS" test "x$enable_ccp4" = xyes && CLIPPER_LIBS="-lclipper-ccp4 $CLIPPER_LIBS" #test "x$enable_cctbx" = xyes && CLIPPER_LIBS="-lclipper-cctbx $CLIPPER_LIBS" test "x$enable_fortran" = xyes && CLIPPER_LIBS="-lclipper-fortran $CLIPPER_LIBS" if test "x$enable_mmdb" = "xyes" -o "x$enable_mmdbold" = "xyes" -o \ "x$enable_minimol" = "xyes" -o "x$enable_cif" = "xyes"; then AC_LANG_PUSH(C++) AC_CHECK_LIB(mmdb2, MMDB_CCIF_Init, :, AC_MSG_ERROR(mmdb2 library not found)) AC_CHECK_HEADER(mmdb2/mmdb_manager.h, :, AC_MSG_ERROR(mmdb2 headers not found)) AC_LANG_POP(C++) # CLIPPER_REQUIRES is only for clipper.pc CLIPPER_REQUIRES="mmdb2" fi if test "x$enable_ccp4" = "xyes"; then AC_CHECK_LIB(ccp4c, ccp4_banner, :, AC_MSG_ERROR(ccp4c library not found)) AC_CHECK_HEADER(ccp4/ccp4_general.h, :, AC_MSG_ERROR(libccp4 headers not found)) CLIPPER_REQUIRES="libccp4c $CLIPPER_REQUIRES" fi if test "x$enable_cctbx" = "xyes"; then AC_LANG_PUSH(C++) AC_CHECK_HEADER(cctbx/miller.h, :, AC_MSG_ERROR(cctbx headers not found)) AC_MSG_CHECKING(for cctbx) AC_LINK_IFELSE([AC_LANG_PROGRAM([#include ], [cctbx::Miller::Index a])], AC_MSG_RESULT(yes), [AC_MSG_RESULT(no) AC_MSG_ERROR(cctbx library not found)]) AC_LANG_POP(C++) fi VERSION_INFO="-version-info 2:1" AC_SUBST(VERSION_INFO) AC_SUBST(CLIPPER_LIBS) AC_SUBST(CLIPPER_REQUIRES) AC_OUTPUT([Makefile clipper/Makefile clipper/core/Makefile clipper/contrib/Makefile examples/Makefile clipper.pc]) echo " " echo " " Configuration Summary echo "" ------------------------------ echo core: " " yes echo contrib: " " ${enable_contrib:-yes} echo phs: " " ${enable_phs:-yes} echo cns: " " ${enable_cns:-yes} echo mmdb: " " ${enable_mmdb:-no} echo minimol: " " ${enable_minimol:-no} echo cif: " " ${enable_cif:-no} echo ccp4: " " ${enable_ccp4:-no} echo cctbx: " " ${enable_cctbx:-no} echo fortran: " " ${enable_fortran:-no} echo " " clipper/COPYING000644 000765 000000 00000057505 11766652736 013473 0ustar00ccbwheel000000 000000 GNU LESSER GENERAL PUBLIC LICENSE Version 2.1, February 1999 Copyright (C) 1991, 1999 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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END OF TERMS AND CONDITIONS clipper/dox/000755 000765 000000 00000000000 12057357010 013173 5ustar00ccbwheel000000 000000 clipper/Doxyfile000644 000765 000000 00000076344 11766652736 014150 0ustar00ccbwheel000000 000000 # Doxyfile 1.2.8.1 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # General configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc/ # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Chinese, Croatian, Czech, Danish, Dutch, Finnish, French, # German, Hungarian, Italian, Japanese, Korean, Norwegian, Polish, # Portuguese, Romanian, Russian, Slovak, Slovene, Spanish and Swedish. OUTPUT_LANGUAGE = English # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these class will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. It is allowed to use relative paths in the argument list. STRIP_FROM_PATH = # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a class diagram (in Html and LaTeX) for classes with base or # super classes. Setting the tag to NO turns the diagrams off. CLASS_DIAGRAMS = YES # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower case letters. If set to YES upper case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # users are adviced to set this option to NO. CASE_SENSE_NAMES = YES # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explict @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # reimplements. INHERIT_DOCS = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consist of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. # For instance some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = dox/ clipper/core/ # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = /y/people/cowtan/public_html/clipper/ # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. INPUT_FILTER = "sed 's#^ *//--##'" # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse. FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the Html help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript and frames is required (for instance Netscape 4.0+ # or Internet explorer 4.0+). GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = YES # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = latex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimised for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assigments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_PREDEF_ONLY tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = #--------------------------------------------------------------------------- # Configuration::addtions related to external references #--------------------------------------------------------------------------- # The TAGFILES tag can be used to specify one or more tagfiles. TAGFILES = # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = doxy.core.tag # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found on the path. DOT_PATH = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermedate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::addtions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO # The CGI_NAME tag should be the name of the CGI script that # starts the search engine (doxysearch) with the correct parameters. # A script with this name will be generated by doxygen. CGI_NAME = # The CGI_URL tag should be the absolute URL to the directory where the # cgi binaries are located. See the documentation of your http daemon for # details. CGI_URL = # The DOC_URL tag should be the absolute URL to the directory where the # documentation is located. If left blank the absolute path to the # documentation, with file:// prepended to it, will be used. DOC_URL = # The DOC_ABSPATH tag should be the absolute path to the directory where the # documentation is located. If left blank the directory on the local machine # will be used. DOC_ABSPATH = # The BIN_ABSPATH tag must point to the directory where the doxysearch binary # is installed. BIN_ABSPATH = # The EXT_DOC_PATHS tag can be used to specify one or more paths to # documentation generated for other projects. This allows doxysearch to search # the documentation for these projects as well. EXT_DOC_PATHS = clipper/Doxyfile.ccp4000644 000765 000000 00000143017 11766652736 014770 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_ccp4 # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/ccp4 # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/ccp4 # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/Doxyfile.cctbx000644 000765 000000 00000143022 11766652736 015236 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_cctbx # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/cctbx # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/cctbx # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/Doxyfile.cif000644 000765 000000 00000143014 11766652736 014675 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_cif # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/cif # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/cif # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/Doxyfile.contrib000644 000765 000000 00000143030 11766652736 015572 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_contrib # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/contrib # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/contrib # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/Doxyfile.minimol000644 000765 000000 00000143030 11766652736 015576 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_minimol # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/minimol # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/minimol # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/Doxyfile.mmdb000644 000765 000000 00000076300 11766652736 015056 0ustar00ccbwheel000000 000000 # Doxyfile 1.2.8.1 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # General configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_mmdb # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Chinese, Croatian, Czech, Danish, Dutch, Finnish, French, # German, Hungarian, Italian, Japanese, Korean, Norwegian, Polish, # Portuguese, Romanian, Russian, Slovak, Slovene, Spanish and Swedish. OUTPUT_LANGUAGE = English # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these class will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. It is allowed to use relative paths in the argument list. STRIP_FROM_PATH = # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a class diagram (in Html and LaTeX) for classes with base or # super classes. Setting the tag to NO turns the diagrams off. CLASS_DIAGRAMS = YES # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower case letters. If set to YES upper case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # users are adviced to set this option to NO. CASE_SENSE_NAMES = YES # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explict @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # reimplements. INHERIT_DOCS = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consist of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. # For instance some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/mmdb # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. INPUT_FILTER = "sed 's#^ *//--##'" # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse. FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/mmdb # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the Html help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript and frames is required (for instance Netscape 4.0+ # or Internet explorer 4.0+). GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimised for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assigments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_PREDEF_ONLY tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = #--------------------------------------------------------------------------- # Configuration::addtions related to external references #--------------------------------------------------------------------------- # The TAGFILES tag can be used to specify one or more tagfiles. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found on the path. DOT_PATH = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermedate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::addtions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO # The CGI_NAME tag should be the name of the CGI script that # starts the search engine (doxysearch) with the correct parameters. # A script with this name will be generated by doxygen. CGI_NAME = # The CGI_URL tag should be the absolute URL to the directory where the # cgi binaries are located. See the documentation of your http daemon for # details. CGI_URL = # The DOC_URL tag should be the absolute URL to the directory where the # documentation is located. If left blank the absolute path to the # documentation, with file:// prepended to it, will be used. DOC_URL = # The DOC_ABSPATH tag should be the absolute path to the directory where the # documentation is located. If left blank the directory on the local machine # will be used. DOC_ABSPATH = # The BIN_ABSPATH tag must point to the directory where the doxysearch binary # is installed. BIN_ABSPATH = # The EXT_DOC_PATHS tag can be used to specify one or more paths to # documentation generated for other projects. This allows doxysearch to search # the documentation for these projects as well. EXT_DOC_PATHS = clipper/Doxyfile.mmdbold000644 000765 000000 00000076311 11766652736 015557 0ustar00ccbwheel000000 000000 # Doxyfile 1.2.8.1 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # General configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_mmdbold # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Chinese, Croatian, Czech, Danish, Dutch, Finnish, French, # German, Hungarian, Italian, Japanese, Korean, Norwegian, Polish, # Portuguese, Romanian, Russian, Slovak, Slovene, Spanish and Swedish. OUTPUT_LANGUAGE = English # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these class will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. It is allowed to use relative paths in the argument list. STRIP_FROM_PATH = # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a class diagram (in Html and LaTeX) for classes with base or # super classes. Setting the tag to NO turns the diagrams off. CLASS_DIAGRAMS = YES # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower case letters. If set to YES upper case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # users are adviced to set this option to NO. CASE_SENSE_NAMES = YES # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explict @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # reimplements. INHERIT_DOCS = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consist of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. # For instance some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/mmdbold # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. INPUT_FILTER = "sed 's#^ *//--##'" # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse. FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/mmdbold # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the Html help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript and frames is required (for instance Netscape 4.0+ # or Internet explorer 4.0+). GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimised for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assigments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_PREDEF_ONLY tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = #--------------------------------------------------------------------------- # Configuration::addtions related to external references #--------------------------------------------------------------------------- # The TAGFILES tag can be used to specify one or more tagfiles. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found on the path. DOT_PATH = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermedate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::addtions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO # The CGI_NAME tag should be the name of the CGI script that # starts the search engine (doxysearch) with the correct parameters. # A script with this name will be generated by doxygen. CGI_NAME = # The CGI_URL tag should be the absolute URL to the directory where the # cgi binaries are located. See the documentation of your http daemon for # details. CGI_URL = # The DOC_URL tag should be the absolute URL to the directory where the # documentation is located. If left blank the absolute path to the # documentation, with file:// prepended to it, will be used. DOC_URL = # The DOC_ABSPATH tag should be the absolute path to the directory where the # documentation is located. If left blank the directory on the local machine # will be used. DOC_ABSPATH = # The BIN_ABSPATH tag must point to the directory where the doxysearch binary # is installed. BIN_ABSPATH = # The EXT_DOC_PATHS tag can be used to specify one or more paths to # documentation generated for other projects. This allows doxysearch to search # the documentation for these projects as well. EXT_DOC_PATHS = clipper/Doxyfile.mtz000644 000765 000000 00000076275 11766652736 014764 0ustar00ccbwheel000000 000000 # Doxyfile 1.2.8.1 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # General configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_mtz # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Chinese, Croatian, Czech, Danish, Dutch, Finnish, French, # German, Hungarian, Italian, Japanese, Korean, Norwegian, Polish, # Portuguese, Romanian, Russian, Slovak, Slovene, Spanish and Swedish. OUTPUT_LANGUAGE = English # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these class will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. It is allowed to use relative paths in the argument list. STRIP_FROM_PATH = # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a class diagram (in Html and LaTeX) for classes with base or # super classes. Setting the tag to NO turns the diagrams off. CLASS_DIAGRAMS = YES # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower case letters. If set to YES upper case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # users are adviced to set this option to NO. CASE_SENSE_NAMES = YES # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explict @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # reimplements. INHERIT_DOCS = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consist of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. # For instance some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/mtz # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. INPUT_FILTER = "sed 's#^ *//--##'" # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse. FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/mtz # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the Html help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript and frames is required (for instance Netscape 4.0+ # or Internet explorer 4.0+). GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimised for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assigments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_PREDEF_ONLY tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = #--------------------------------------------------------------------------- # Configuration::addtions related to external references #--------------------------------------------------------------------------- # The TAGFILES tag can be used to specify one or more tagfiles. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found on the path. DOT_PATH = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermedate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::addtions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO # The CGI_NAME tag should be the name of the CGI script that # starts the search engine (doxysearch) with the correct parameters. # A script with this name will be generated by doxygen. CGI_NAME = # The CGI_URL tag should be the absolute URL to the directory where the # cgi binaries are located. See the documentation of your http daemon for # details. CGI_URL = # The DOC_URL tag should be the absolute URL to the directory where the # documentation is located. If left blank the absolute path to the # documentation, with file:// prepended to it, will be used. DOC_URL = # The DOC_ABSPATH tag should be the absolute path to the directory where the # documentation is located. If left blank the directory on the local machine # will be used. DOC_ABSPATH = # The BIN_ABSPATH tag must point to the directory where the doxysearch binary # is installed. BIN_ABSPATH = # The EXT_DOC_PATHS tag can be used to specify one or more paths to # documentation generated for other projects. This allows doxysearch to search # the documentation for these projects as well. EXT_DOC_PATHS = clipper/Doxyfile.phs000644 000765 000000 00000143014 11766652736 014726 0ustar00ccbwheel000000 000000 # Doxyfile 1.4.4 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Clipper_phs # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = NO # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is YES. SHOW_DIRECTORIES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the progam writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = clipper/phs # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.dox \ *.h \ *.cpp # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = NO # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = dox/ # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = "sed 's#^ *//--##'" # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html/phs # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = doxy.core.tag=../ # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = NO # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = NO # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = NO # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO clipper/examples/000755 000765 000000 00000000000 12506727731 014231 5ustar00ccbwheel000000 000000 clipper/INSTALL000644 000765 000000 00000036332 12057357010 013441 0ustar00ccbwheel000000 000000 Installation Instructions ************************* Copyright (C) 1994, 1995, 1996, 1999, 2000, 2001, 2002, 2004, 2005, 2006, 2007, 2008, 2009 Free Software Foundation, Inc. Copying and distribution of this file, with or without modification, are permitted in any medium without royalty provided the copyright notice and this notice are preserved. This file is offered as-is, without warranty of any kind. Basic Installation ================== Briefly, the shell commands `./configure; make; make install' should configure, build, and install this package. The following more-detailed instructions are generic; see the `README' file for instructions specific to this package. Some packages provide this `INSTALL' file but do not implement all of the features documented below. The lack of an optional feature in a given package is not necessarily a bug. More recommendations for GNU packages can be found in *note Makefile Conventions: (standards)Makefile Conventions. The `configure' shell script attempts to guess correct values for various system-dependent variables used during compilation. It uses those values to create a `Makefile' in each directory of the package. It may also create one or more `.h' files containing system-dependent definitions. Finally, it creates a shell script `config.status' that you can run in the future to recreate the current configuration, and a file `config.log' containing compiler output (useful mainly for debugging `configure'). It can also use an optional file (typically called `config.cache' and enabled with `--cache-file=config.cache' or simply `-C') that saves the results of its tests to speed up reconfiguring. Caching is disabled by default to prevent problems with accidental use of stale cache files. If you need to do unusual things to compile the package, please try to figure out how `configure' could check whether to do them, and mail diffs or instructions to the address given in the `README' so they can be considered for the next release. If you are using the cache, and at some point `config.cache' contains results you don't want to keep, you may remove or edit it. The file `configure.ac' (or `configure.in') is used to create `configure' by a program called `autoconf'. You need `configure.ac' if you want to change it or regenerate `configure' using a newer version of `autoconf'. The simplest way to compile this package is: 1. `cd' to the directory containing the package's source code and type `./configure' to configure the package for your system. Running `configure' might take a while. While running, it prints some messages telling which features it is checking for. 2. Type `make' to compile the package. 3. Optionally, type `make check' to run any self-tests that come with the package, generally using the just-built uninstalled binaries. 4. Type `make install' to install the programs and any data files and documentation. When installing into a prefix owned by root, it is recommended that the package be configured and built as a regular user, and only the `make install' phase executed with root privileges. 5. Optionally, type `make installcheck' to repeat any self-tests, but this time using the binaries in their final installed location. This target does not install anything. Running this target as a regular user, particularly if the prior `make install' required root privileges, verifies that the installation completed correctly. 6. You can remove the program binaries and object files from the source code directory by typing `make clean'. To also remove the files that `configure' created (so you can compile the package for a different kind of computer), type `make distclean'. There is also a `make maintainer-clean' target, but that is intended mainly for the package's developers. If you use it, you may have to get all sorts of other programs in order to regenerate files that came with the distribution. 7. Often, you can also type `make uninstall' to remove the installed files again. In practice, not all packages have tested that uninstallation works correctly, even though it is required by the GNU Coding Standards. 8. Some packages, particularly those that use Automake, provide `make distcheck', which can by used by developers to test that all other targets like `make install' and `make uninstall' work correctly. This target is generally not run by end users. Compilers and Options ===================== Some systems require unusual options for compilation or linking that the `configure' script does not know about. Run `./configure --help' for details on some of the pertinent environment variables. You can give `configure' initial values for configuration parameters by setting variables in the command line or in the environment. Here is an example: ./configure CC=c99 CFLAGS=-g LIBS=-lposix *Note Defining Variables::, for more details. Compiling For Multiple Architectures ==================================== You can compile the package for more than one kind of computer at the same time, by placing the object files for each architecture in their own directory. To do this, you can use GNU `make'. `cd' to the directory where you want the object files and executables to go and run the `configure' script. `configure' automatically checks for the source code in the directory that `configure' is in and in `..'. This is known as a "VPATH" build. With a non-GNU `make', it is safer to compile the package for one architecture at a time in the source code directory. After you have installed the package for one architecture, use `make distclean' before reconfiguring for another architecture. On MacOS X 10.5 and later systems, you can create libraries and executables that work on multiple system types--known as "fat" or "universal" binaries--by specifying multiple `-arch' options to the compiler but only a single `-arch' option to the preprocessor. Like this: ./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CXX="g++ -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CPP="gcc -E" CXXCPP="g++ -E" This is not guaranteed to produce working output in all cases, you may have to build one architecture at a time and combine the results using the `lipo' tool if you have problems. Installation Names ================== By default, `make install' installs the package's commands under `/usr/local/bin', include files under `/usr/local/include', etc. You can specify an installation prefix other than `/usr/local' by giving `configure' the option `--prefix=PREFIX', where PREFIX must be an absolute file name. You can specify separate installation prefixes for architecture-specific files and architecture-independent files. If you pass the option `--exec-prefix=PREFIX' to `configure', the package uses PREFIX as the prefix for installing programs and libraries. Documentation and other data files still use the regular prefix. In addition, if you use an unusual directory layout you can give options like `--bindir=DIR' to specify different values for particular kinds of files. Run `configure --help' for a list of the directories you can set and what kinds of files go in them. In general, the default for these options is expressed in terms of `${prefix}', so that specifying just `--prefix' will affect all of the other directory specifications that were not explicitly provided. The most portable way to affect installation locations is to pass the correct locations to `configure'; however, many packages provide one or both of the following shortcuts of passing variable assignments to the `make install' command line to change installation locations without having to reconfigure or recompile. The first method involves providing an override variable for each affected directory. For example, `make install prefix=/alternate/directory' will choose an alternate location for all directory configuration variables that were expressed in terms of `${prefix}'. Any directories that were specified during `configure', but not in terms of `${prefix}', must each be overridden at install time for the entire installation to be relocated. 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For these packages, running `./configure --enable-silent-rules' sets the default to minimal output, which can be overridden with `make V=1'; while running `./configure --disable-silent-rules' sets the default to verbose, which can be overridden with `make V=0'. Particular systems ================== On HP-UX, the default C compiler is not ANSI C compatible. If GNU CC is not installed, it is recommended to use the following options in order to use an ANSI C compiler: ./configure CC="cc -Ae -D_XOPEN_SOURCE=500" and if that doesn't work, install pre-built binaries of GCC for HP-UX. On OSF/1 a.k.a. Tru64, some versions of the default C compiler cannot parse its `' header file. The option `-nodtk' can be used as a workaround. If GNU CC is not installed, it is therefore recommended to try ./configure CC="cc" and if that doesn't work, try ./configure CC="cc -nodtk" On Solaris, don't put `/usr/ucb' early in your `PATH'. This directory contains several dysfunctional programs; working variants of these programs are available in `/usr/bin'. So, if you need `/usr/ucb' in your `PATH', put it _after_ `/usr/bin'. On Haiku, software installed for all users goes in `/boot/common', not `/usr/local'. It is recommended to use the following options: ./configure --prefix=/boot/common Specifying the System Type ========================== There may be some features `configure' cannot figure out automatically, but needs to determine by the type of machine the package will run on. Usually, assuming the package is built to be run on the _same_ architectures, `configure' can figure that out, but if it prints a message saying it cannot guess the machine type, give it the `--build=TYPE' option. 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For example: ./configure CC=/usr/local2/bin/gcc causes the specified `gcc' to be used as the C compiler (unless it is overridden in the site shell script). Unfortunately, this technique does not work for `CONFIG_SHELL' due to an Autoconf bug. Until the bug is fixed you can use this workaround: CONFIG_SHELL=/bin/bash /bin/bash ./configure CONFIG_SHELL=/bin/bash `configure' Invocation ====================== `configure' recognizes the following options to control how it operates. `--help' `-h' Print a summary of all of the options to `configure', and exit. `--help=short' `--help=recursive' Print a summary of the options unique to this package's `configure', and exit. 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The libraries are designed as a framework for new crystallographic software, which will allow the full power of modern programming techniques to be exploited by the developer. This will lead to greater functionality from simpler code which will be easier to develop and debug. For installation instructions and documentation see: http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html clipper/wrappers/000755 000765 000000 00000000000 12543245351 014250 5ustar00ccbwheel000000 000000 clipper/wrappers/clipper.i000755 000765 000000 00000072231 12543245351 016070 0ustar00ccbwheel000000 000000 %module clipper %include "std_vector.i" %include "std_string.i" %include "exception.i" %include "std_except.i" //%rename(clipper_Range) clipper::Range; //%rename(clipper_Batch) clipper::datatypes::Batch; %rename(MMonomer_TYPE) clipper::MMonomer::TYPE; %rename(MMDBManager_TYPE) clipper::MMDBManager::TYPE; %ignore clipper::CCP4MTZfile::assigned_paths; %ignore clipper::MMDBManager::write_file(const String&); %{ #include #include "../clipper/core/clipper_types.h" #include "../clipper/core/hkl_lookup.h" #include "../clipper/core/hkl_info.h" #include "../clipper/core/xmap.h" #include "../clipper/core/coords.h" #include "../clipper/ccp4/ccp4_map_io.h" #include "../clipper/ccp4/ccp4_mtz_io.h" #include "../clipper/ccp4/ccp4_mtz_types.h" /* #include "../clipper/cns/cns_map_io.h" #include "../clipper/cns/cns_hkl_io.h" */ #include "../clipper/core/atomsf.h" #include "../clipper/minimol/minimol_seq.h" #include "../clipper/minimol/minimol.h" #include "../clipper/minimol/minimol_io.h" #include "../clipper/minimol/minimol_utils.h" #include "../clipper/ccp4/ccp4_utils.h" #include "../clipper/core/map_utils.h" #include "../clipper/core/clipper_stats.h" #include "../clipper/mmdb/clipper_mmdb.h" #include "../clipper/core/hkl_datatypes.h" #include "../clipper/core/hkl_data.h" #include "../clipper/core/hkl_compute.h" #include "../clipper/cif/cif_data_io.h" #include "../clipper/contrib/sfcalc_obs.h" #include "../clipper/contrib/sfweight.h" #include "../clipper/contrib/sfcalc.h" #include "../clipper/contrib/edcalc.h" #include "../clipper/core/nxmap_operator.h" #include "../clipper/contrib/convolution_search.h" #include "../clipper/contrib/mapfilter.h" #include "../clipper/contrib/originmatch.h" namespace clipper { static int myErr = 0; // flag to save error state } using namespace clipper; %} %inline %{ namespace clipper { typedef ftype64 ftype; typedef ftype64 xtype; typedef float ftype32; typedef double ftype64; } std::string ClipperStringAsString(const clipper::String &a) { return (std::string)(a); } %} namespace std { %template(UnsignedIntVector) vector; %template(IntVector) vector; %template(IntIntVector) vector >; %template(DoubleVector) vector; %template(DoubleDoubleVector) vector >; %template(ClipperStringVector) vector; %template(StringVector) vector; } %apply std::string { clipper::String } %apply std::string& { clipper::String& } // FIXME - this one breaks compile, but it is necessary //%apply const std::string& { const clipper::String& } %apply std::string { String } %apply std::string& { String& } //%apply const std::string& { const String& } %typemap(in) (const clipper::String&) { std::string ss = PyString_AsString($input); clipper::String s(ss); $1 = &(s); } %include "../clipper/core/clipper_types.h" %include "../clipper/core/clipper_util.h" namespace clipper { %rename(is_nan_float) Util::is_nan(const ftype32); %rename(is_nan_double) Util::is_nan(const ftype64); %rename(is_nan_float_slow) Util::isnan(ftype32); %rename(is_nan_double_slow) Util::isnan(ftype64); %rename(set_null_float) Util::set_null(ftype32); %rename(set_null_double) Util::set_null(ftype64); %rename(is_null_float) Util::is_null(ftype32); %rename(is_null_double) Util::is_null(ftype64); } //%template(vec3_int) clipper::Vec3< int >; //%template(vec3_float) clipper::Vec3< ftype32 >; //%template(vec3_double) clipper::Vec3< ftype64 >; %ignore Util::Vec3<>; %include "../clipper/core/spacegroup.h" namespace clipper { //! Metric tensor /*! The metric tensor is used to determine a distance in real or reciprocal space using fraction coordinates or Miller indices. It is symmetrical, so only the upper triangle is stored with the off-diagonal elements doubled. */ class Metric_tensor { public: //! null constructor inline Metric_tensor() {} //!< Null constructor //! constructor: takes parameters of normal or inverse cell Metric_tensor( const ftype& a, const ftype& b, const ftype& c, const ftype& alph, const ftype& beta, const ftype& gamm ); //! apply metric to vector inline ftype lengthsq( const Vec3<>& v ) const { return ( v[0]*(v[0]*m00 + v[1]*m01 + v[2]*m02) + v[1]*(v[1]*m11 + v[2]*m12) + v[2]*(v[2]*m22) ); } //! apply metric to int vector inline ftype lengthsq( const Vec3& v ) const { ftype h = ftype(v[0]); ftype k = ftype(v[1]); ftype l = ftype(v[2]); return h*(h*m00 + k*m01 + l*m02) + k*(k*m11 + l*m12) + l*(l*m22); } String format() const; //!< return formatted String representation }; //! cell description (automatically converts to radians) /*! The cell description is a compact description of a cell, containing just the cell parameters. It is usually used to construct a full Cell object, which provides the expected functionality. */ class Cell_descr { public: inline Cell_descr() {} //!< null constructor //! constructor: from cell parameters Cell_descr( const ftype& a, const ftype& b, const ftype& c, const ftype& alpha=90.0f, const ftype& beta=90.0f, const ftype& gamma=90.0f ); inline const ftype& a() const { return a_; } //!< get a inline const ftype& b() const { return b_; } //!< get b inline const ftype& c() const { return c_; } //!< get c inline const ftype& alpha() const { return alpha_; } //!< get alpha inline const ftype& beta() const { return beta_; } //!< get beta inline const ftype& gamma() const { return gamma_; } //!< get gamma ftype alpha_deg() const; //!< get alpha in degrees ftype beta_deg() const; //!< get alpha in degrees ftype gamma_deg() const; //!< get gamma in degrees String format() const; //!< return formatted String representation }; //! Cell object /*! The Cell class is the fully functional description of the unit cell. In addition to the cell parameters, it stores derived information including the cell volume, orthogonalising and fractionalising matrices, and the metric tensors. */ class Cell : public Cell_descr { public: //! null constructor: must initialise later inline Cell() { vol = 0.0; } //! constructor: takes a Cell descriptor explicit Cell( const Cell_descr& cell_ ) { init( cell_ ); } //! initialiser void init( const Cell_descr& cell_ ); //! test if object has been initialised bool is_null() const; ftype a_star() const; //!< get a* ftype b_star() const; //!< get b* ftype c_star() const; //!< get c* ftype alpha_star() const; //!< get alpha* ftype beta_star() const; //!< get beta* ftype gamma_star() const; //!< get gamma* // inherited functions listed for documentation purposes //-- const ftype& a() const; //-- const ftype& b() const; //-- const ftype& c() const; //-- const ftype& alpha() const; //-- const ftype& beta() const; //-- const ftype& gamma() const; //-- ftype alpha_deg() const; //-- ftype beta_deg() const; //-- ftype gamma_deg() const; //-- String format() const; //! return cell dimensions //inline const Cell_descr& descr() const { return (*this); } //! return cell volume inline const ftype& volume() const { return vol; } //! test equality with another cell bool equals( const Cell& other, const ftype tol=1.0 ) const; //! return orthogonalisation matrix inline const Mat33<>& matrix_orth() const { return orthmat; } //! return fractionalisation matrix inline const Mat33<>& matrix_frac() const { return fracmat; } //! return real space metric tensor inline const Metric_tensor& metric_real() const { return realmetric; } //! return reciprocal space metric tensor inline const Metric_tensor& metric_reci() const { return recimetric; } void debug() const; }; } // namespace clipper %typemap(in) (const clipper::String&) { std::string ss = PyString_AsString($input); clipper::String s(ss); $1 = &(s); } %include "../clipper/core/coords.h" %include "../clipper/core/hkl_info.h" %include "../clipper/core/hkl_data.h" namespace clipper { class HKL_reference_base { public: const HKL_info& base_hkl_info() const; const int& index() const; ftype invresolsq( const HKL_data_base& hkldata ) const; ftype invresolsq() const; bool last() const; }; class HKL_reference_index : public HKL_reference_base { public: HKL_reference_index(); HKL_reference_index( const HKL_info& hklinfo_, const int& index ); const HKL& hkl() const; const HKL_class& hkl_class() const; HKL_reference_index& next(); }; } %{ namespace clipper { typedef HKL_info::HKL_reference_base HKL_reference_base; typedef HKL_info::HKL_reference_index HKL_reference_index; } %} %include "../clipper/core/xmap.h" %include "../clipper/core/nxmap.h" %include "../clipper/mmdb/clipper_mmdb.h" %include "../clipper/minimol/minimol.h" %include "../clipper/minimol/minimol_io.h" namespace clipper { %extend Xmap { void fft_from_float(const clipper::HKL_data &fb){ ($self)->fft_from( fb ); } } %extend Xmap { void fft_from_double(const clipper::HKL_data &fb){ ($self)->fft_from( fb ); } } %template(Xmap_float) Xmap; %template(Xmap_double) Xmap; %template(Xmap_int) Xmap; %template(NXmap_float) NXmap; %template(NXmap_double) NXmap; %template(NXmap_int) NXmap; } %include "../clipper/ccp4/ccp4_map_io.h" namespace clipper { %extend CCP4MAPfile { %template(import_xmap_float) import_xmap; %template(import_xmap_double) import_xmap; %template(export_xmap_float) export_xmap; %template(export_xmap_double) export_xmap; %template(import_nxmap_float) import_nxmap; %template(import_nxmap_double) import_nxmap; %template(export_nxmap_float) export_nxmap; %template(export_nxmap_double) export_nxmap; }; } %include "../clipper/ccp4/ccp4_mtz_io.h" %include "../clipper/ccp4/ccp4_mtz_types.h" %include "../clipper/ccp4/ccp4_utils.h" /* %include "../clipper/cns/cns_map_io.h" %include "../clipper/cns/cns_hkl_io.h" namespace clipper { %extend CNSMAPfile { %template(import_xmap_float) import_xmap; %template(import_xmap_double) import_xmap; %template(export_xmap_float) export_xmap; %template(export_xmap_double) export_xmap; %template(import_nxmap_float) import_nxmap; %template(import_nxmap_double) import_nxmap; %template(export_nxmap_float) export_nxmap; %template(export_nxmap_double) export_nxmap; }; } */ %include "../clipper/core/clipper_stats.h" namespace clipper { %template(Range_float) Range; %template(Range_double) Range; } %include "../clipper/core/map_utils.h" //FIXME - We do not really want to be producing new objects. Wrapping constructor properly would be preferred. // But SWIG does not let me. namespace clipper { %extend Map_stats { Map_stats(const Xmap &m){ return new Map_stats(m); }; Map_stats(const Xmap &m){ return new Map_stats(m); }; Range range_double() { return ($self)->range(); } Range range_float() { return ($self)->range(); } }; } namespace clipper { %extend HKL { HKL __add__(const HKL &h2){ HKL ret; ret = *($self)+h2; return ret; } HKL __sub__(const HKL &h2){ HKL ret; ret = *($self)-h2; return ret; } HKL __neg__(){ HKL ret; ret = -*($self); return ret; } } %extend Coord_orth { Coord_orth __add__(const Coord_orth &h2){ Coord_orth ret; ret = *($self)+h2; return ret; } Coord_orth __sub__(const Coord_orth &h2){ Coord_orth ret; ret = *($self)-h2; return ret; } Coord_orth __neg__(){ Coord_orth ret; ret = -*($self); return ret; } } %extend Coord_frac { Coord_frac __add__(const Coord_frac &h2){ Coord_frac ret; ret = *($self)+h2; return ret; } Coord_frac __sub__(const Coord_frac &h2){ Coord_frac ret; ret = *($self)-h2; return ret; } Coord_frac __neg__(){ Coord_frac ret; ret = -*($self); return ret; } } %exception Atom_list::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend Atom_list { Atom __getitem__(size_t i) { if (i >= $self->size()) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { return ($self)->size(); } } %exception MModel::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend MModel { MPolymer __getitem__(size_t i) { if (i >= $self->size()) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { return ($self)->size(); } } %exception MPolymer::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend MPolymer { MMonomer __getitem__(size_t i) { if (i >= $self->size()) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { return ($self)->size(); } } %exception MMonomer::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend MMonomer { Atom __getitem__(size_t i) { if (i >= $self->size()) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { return ($self)->size(); } } } %include "../clipper/core/hkl_datatypes.h" namespace clipper { namespace data64 { %extend Flag { int get_flag() { int theFlag = ($self)->flag(); return theFlag; } void set_flag(int theFlag) { ($self)->flag() = theFlag; } } } namespace data32 { %extend Flag { int get_flag() { int theFlag = ($self)->flag(); return theFlag; } void set_flag(int theFlag) { ($self)->flag() = theFlag; } } } namespace datatypes { %extend Flag { int get_flag() { int theFlag = ($self)->flag(); return theFlag; } void set_flag(int theFlag) { ($self)->flag() = theFlag; } } } } namespace clipper { %template(F_sigF_float) clipper::datatypes::F_sigF; %template(F_sigF_double) clipper::datatypes::F_sigF; %template(HKL_data_F_sigF_float) HKL_data< clipper::data32::F_sigF >; %template(HKL_data_F_sigF_double) HKL_data< clipper::data64::F_sigF >; %template(F_sigF_ano_float) clipper::datatypes::F_sigF_ano; %template(F_sigF_ano_double) clipper::datatypes::F_sigF_ano; %template(HKL_data_F_sigF_ano_float) HKL_data< clipper::data32::F_sigF_ano >; %template(HKL_data_F_sigF_ano_double) HKL_data< clipper::data64::F_sigF_ano >; %template(I_sigI_float) clipper::datatypes::I_sigI; %template(I_sigI_double) clipper::datatypes::I_sigI; %template(HKL_data_I_sigI_float) HKL_data< clipper::data32::I_sigI >; %template(HKL_data_I_sigI_double) HKL_data< clipper::data64::I_sigI >; %template(E_sigE_float) clipper::datatypes::E_sigE; %template(E_sigE_double) clipper::datatypes::E_sigE; %template(HKL_data_E_sigE_float) HKL_data< clipper::data32::E_sigE >; %template(HKL_data_E_sigE_double) HKL_data< clipper::data64::E_sigE >; %template(ABCD_float) clipper::datatypes::ABCD; %template(ABCD_double) clipper::datatypes::ABCD; %template(HKL_data_ABCD_float) HKL_data< clipper::data32::ABCD >; %template(HKL_data_ABCD_double) HKL_data< clipper::data64::ABCD >; %template(Phi_fom_float) clipper::datatypes::Phi_fom; %template(Phi_fom_double) clipper::datatypes::Phi_fom; %template(HKL_data_Phi_fom_float) HKL_data< clipper::data32::Phi_fom >; %template(HKL_data_Phi_fom_double) HKL_data< clipper::data64::Phi_fom >; %template(F_phi_float) clipper::datatypes::F_phi; %template(F_phi_double) clipper::datatypes::F_phi; %template(HKL_data_F_phi_float) HKL_data< clipper::data32::F_phi >; %template(HKL_data_F_phi_double) HKL_data< clipper::data64::F_phi >; %template(HKL_data_Flag) HKL_data< clipper::data32::Flag>; %exception HKL_data_Flag::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend HKL_data { void compute_from_phi_fom(const HKL_data< clipper::datatypes::Phi_fom > &phiw){ ($self)->compute( phiw, clipper::data32::Compute_abcd_from_phifom() ); } void compute_add_abcd(const HKL_data< clipper::datatypes::ABCD > &abcd1, const HKL_data< clipper::datatypes::ABCD > &abcd2) { ($self)->compute( abcd1, abcd2, clipper::data32::Compute_add_abcd() ); } } %extend HKL_data { void compute_from_abcd(const HKL_data< clipper::datatypes::ABCD > &abcd) { ($self)->compute( abcd, clipper::data32::Compute_phifom_from_abcd() ); } } %extend HKL_data { void compute_mean_from_fano(const HKL_data< clipper::datatypes::F_sigF_ano > &fano) { ($self)->compute( fano, clipper::data32::Compute_mean_fsigf_from_fsigfano() ); } void compute_diff_from_fano(const HKL_data< clipper::datatypes::F_sigF_ano > &fano) { ($self)->compute( fano, clipper::data32::Compute_diff_fsigf_from_fsigfano() ); } void compute_scale_u_iso_fsigf(float scale, float u_value, const HKL_data< clipper::datatypes::F_sigF > &fsigf ) { ($self)->compute( fsigf, clipper::data32::Compute_scale_u_iso_fsigf(scale, u_value) ); } void compute_scale_u_aniso_fsigf(float scale, clipper::U_aniso_orth u_value, const HKL_data< clipper::datatypes::F_sigF > &fsigf ) { ($self)->compute( fsigf, clipper::data32::Compute_scale_u_aniso_fsigf(scale, u_value) ); } } %extend HKL_data { void compute_scale_u_iso_fsigfano(float scale, float u_value, const HKL_data< clipper::datatypes::F_sigF_ano > &fsigfano ) { ($self)->compute( fsigfano, clipper::data32::Compute_scale_u_iso_fsigfano(scale, u_value) ); } void compute_scale_u_aniso_fsigfano(float scale, clipper::U_aniso_orth u_value, const HKL_data< clipper::datatypes::F_sigF_ano > &fsigfano ) { ($self)->compute( fsigfano, clipper::data32::Compute_scale_u_aniso_fsigfano(scale, u_value) ); } } %extend HKL_data { void compute_scale_u_iso_isigi(float scale, float u_value, const HKL_data< clipper::datatypes::I_sigI > &isigi ) { ($self)->compute( isigi, clipper::data32::Compute_scale_u_iso_isigi(scale, u_value) ); } void compute_scale_u_aniso_isigi(float scale, clipper::U_aniso_orth u_value, const HKL_data< clipper::datatypes::I_sigI > &isigi ) { ($self)->compute( isigi, clipper::data32::Compute_scale_u_aniso_isigi(scale, u_value) ); } } %extend HKL_data { void compute_neg(const HKL_data< clipper::datatypes::F_phi > &fphi ) { ($self)->compute( fphi, clipper::data32::Compute_neg_fphi() ); } void compute_add_fphi(const HKL_data< clipper::datatypes::F_phi > &fphi1, const HKL_data< clipper::datatypes::F_phi > &fphi2) { ($self)->compute( fphi1, fphi2, clipper::data32::Compute_add_fphi() ); } void compute_sub_fphi(const HKL_data< clipper::datatypes::F_phi > &fphi1, const HKL_data< clipper::datatypes::F_phi > &fphi2) { ($self)->compute( fphi1, fphi2, clipper::data32::Compute_sub_fphi() ); } void compute_from_fsigf_phifom(const HKL_data< clipper::datatypes::F_sigF > &fsigf, const HKL_data< clipper::datatypes::Phi_fom > &phifom ) { ($self)->compute( fsigf, phifom, clipper::data32::Compute_fphi_from_fsigf_phifom() ); } void compute_scale_u_iso_fphi(float scale, float u_value, const HKL_data< clipper::datatypes::F_phi > &fphi ) { ($self)->compute( fphi, clipper::data32::Compute_scale_u_iso_fphi(scale, u_value) ); } void compute_scale_u_aniso_fphi(float scale, clipper::U_aniso_orth u_value, const HKL_data< clipper::datatypes::F_phi > &fphi ) { ($self)->compute( fphi, clipper::data32::Compute_scale_u_aniso_fphi(scale, u_value) ); } } %extend HKL_data { void compute_from_fsigf(const HKL_data< clipper::datatypes::F_sigF > &fsigf ) { ($self)->compute( fsigf, clipper::data32::Compute_EsigE_from_FsigF() ); } } %extend HKL_data { clipper::datatypes::Flag __getitem__(size_t i) { size_t sz=0; for ( clipper::HKL_data_base::HKL_reference_index ih = ($self)->first(); !ih.last(); ih.next() ){ sz++; } if (i >= sz) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { size_t sz=0; for ( clipper::HKL_data_base::HKL_reference_index ih = ($self)->first(); !ih.last(); ih.next() ){ sz++; } return sz; } } %exception HKL_data< clipper::datatypes::F_sigF >::__getitem__ { assert(!myErr); $action if (myErr) { myErr = 0; // clear flag for next time SWIG_exception(SWIG_IndexError, "Index out of bounds"); } } %extend HKL_data< clipper::datatypes::F_sigF > { clipper::datatypes::F_sigF __getitem__(size_t i) { size_t sz=0; for ( clipper::HKL_data_base::HKL_reference_index ih = ($self)->first(); !ih.last(); ih.next() ){ sz++; } if (i >= sz) { myErr = 1; return (*($self))[0]; } return (*($self))[i]; fail: return (*($self))[0]; } size_t __len__() { size_t sz=0; for ( clipper::HKL_data_base::HKL_reference_index ih = ($self)->first(); !ih.last(); ih.next() ){ sz++; } return sz; } } } %include "../clipper/cif/cif_data_io.h" %include "../clipper/contrib/sfcalc_obs.h" %include "../clipper/core/hkl_compute.h" namespace clipper { %template(SFcalc_obs_bulk_float) SFcalc_obs_bulk; } %include "../clipper/contrib/function_object_bases.h" namespace clipper { %template(SFweight_base_float) SFweight_base; %template(SFcalc_base_float) SFcalc_base; %template(EDcalc_base_float) EDcalc_base; %template(SFcalc_obs_base_float) SFcalc_obs_base; %template(SFscale_base_float) SFscale_base; %template(MapFilter_base_float) MapFilter_base; %template(Convolution_search_base_float) Convolution_search_base; %template(FFFear_base_float) FFFear_base; %template(Skeleton_base_float) Skeleton_base; %template(OriginMatch_base_float) OriginMatch_base; } %include "../clipper/contrib/sfweight.h" namespace clipper { %template(SFweight_spline_float) SFweight_spline; } %include "../clipper/contrib/sfcalc.h" namespace clipper { %template(SFcalc_iso_sum_float) SFcalc_iso_sum; %template(SFcalc_aniso_sum_float) SFcalc_aniso_sum; %template(SFcalc_iso_fft_float) SFcalc_iso_fft; %template(SFcalc_aniso_fft_float) SFcalc_aniso_fft; } %{ void SetFlagBoth(clipper::HKL_data &flag){ typedef clipper::HKL_data_base::HKL_reference_index HRI; for ( HRI ih = flag.first(); !ih.last(); ih.next() ) flag[ih].flag() = clipper::SFweight_spline::BOTH; } void SetFlagBothIfMissing(clipper::HKL_data &flag, const clipper::HKL_data< clipper::datatypes::F_sigF > &myfsigf, const clipper::HKL_data< clipper::datatypes::Flag > &status, int freeflag){ typedef clipper::HKL_data_base::HKL_reference_index HRI; for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( !myfsigf[ih].missing() && (status[ih].missing()||status[ih].flag()==freeflag) ) flag[ih].flag() = clipper::SFweight_spline::BOTH; else flag[ih].flag() = clipper::SFweight_spline::NONE; } %} void SetFlagBoth(clipper::HKL_data &flag); void SetFlagBothIfMissing(clipper::HKL_data &flag, const clipper::HKL_data< clipper::datatypes::F_sigF > &myfsigf, const clipper::HKL_data< clipper::datatypes::Flag > &status, int freeflag); %include "../clipper/contrib/edcalc.h" namespace clipper { %template(EDcalc_mask_float) EDcalc_mask; %template(EDcalc_iso_float) EDcalc_iso; %template(EDcalc_aniso_float) EDcalc_aniso; %extend EDcalc_mask{ bool compute( Xmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } bool compute( NXmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } } %extend EDcalc_iso{ bool compute( Xmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } bool compute( NXmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } } %extend EDcalc_aniso{ bool compute( Xmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } bool compute( NXmap& xmap, const Atom_list& atoms ) const { return (*($self))( xmap, atoms ); } } } %include "../clipper/core/nxmap_operator.h" namespace clipper { %template(NXmap_operator_float) NXmap_operator; } %include "../clipper/contrib/convolution_search.h" namespace clipper { %template(Convolution_search_slow_float_T) Convolution_search_slow; %template(Convolution_search_fft_float_T) Convolution_search_fft; } %{ namespace clipper { Convolution_search_slow Convolution_search_slow_float(const Xmap& xmap) { Convolution_search_slow a(xmap); return a; } Convolution_search_slow Convolution_search_slow_float( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ){ Convolution_search_slow a(result, srchval, xmap, nxop); return a; } Convolution_search_fft Convolution_search_fft_float(const Xmap& xmap) { Convolution_search_fft a(xmap); return a; } Convolution_search_fft Convolution_search_fft_float( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ){ Convolution_search_fft a(result, srchval, xmap, nxop); return a; } } %} namespace clipper { Convolution_search_slow Convolution_search_slow_float(const Xmap& xmap) ; Convolution_search_slow Convolution_search_slow_float( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ); Convolution_search_fft Convolution_search_fft_float(const Xmap& xmap) ; Convolution_search_fft Convolution_search_fft_float( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ); } namespace clipper { %extend Convolution_search_slow { bool compute( Xmap& res, const NXmap& srchval, const NX_operator& nxop ) const { return (*($self))( res, srchval, nxop ); } } %extend Convolution_search_fft { bool compute( Xmap& res, const NXmap& srchval, const NX_operator& nxop ) const { return (*($self))( res, srchval, nxop ); } } } %include "../clipper/contrib/mapfilter.h" namespace clipper { %template(MapFilter_slow_float) MapFilter_slow; %template(MapFilter_fft_float) MapFilter_fft; } %apply bool *OUTPUT {bool &invert}; %include "../clipper/contrib/originmatch.h" // FIXME - need a typemap or something for invert return value namespace clipper { %template(OriginMatch_float) OriginMatch; } clipper/wrappers/CMakeLists.txt000644 000765 000000 00000001747 12543245351 017021 0ustar00ccbwheel000000 000000 # This is a CMake example for Python cmake_minimum_required(VERSION 2.8.8) project(clipper-wrapper C CXX) FIND_PACKAGE(SWIG REQUIRED) INCLUDE(${SWIG_USE_FILE}) FIND_PACKAGE(PythonLibs) INCLUDE_DIRECTORIES(${PYTHON_INCLUDE_PATH}) INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}) SET(CMAKE_SWIG_FLAGS "") find_package(CCP4 REQUIRED mmdb2 clipper-core clipper-mmdb clipper-ccp4 clipper-cif clipper-minimol clipper-contrib ccp4c) include_directories(${CCP4_INCLUDE_DIRS} "${CCP4_INCLUDE_DIRS}/clipper" "${CCP4_INCLUDE_DIRS}/clipper/core" "${CMAKE_SOURCE_DIR}") SET_SOURCE_FILES_PROPERTIES(clipper.i PROPERTIES CPLUSPLUS ON) SWIG_ADD_MODULE(clipper python clipper.i ) SWIG_LINK_LIBRARIES(clipper ${PYTHON_LIBRARIES} ${CLIPPER-MMDB_LIBRARY} ${CLIPPER-CIF_LIBRARY} ${CLIPPER-CCP4_LIBRARY} ${CLIPPER-CONTRIB_LIBRARY} ${CLIPPER-CORE_LIBRARIES} ${CLIPPER-MINIMOL_LIBRARY} ${MMDB2_LIBRARY} ${CCP4C_LIBRARY} m) clipper/wrappers/test_clipper.py000644 000765 000000 00000007365 12543245351 017332 0ustar00ccbwheel000000 000000 import sys import clipper i = clipper.HKL_reference_index() xmap = clipper.Xmap_float() f = clipper.CCP4MAPfile() f.open_read(sys.argv[1]) f.import_xmap_float(xmap) f.close_read() sg,samp,cell = f.spacegroup(),f.grid_sampling(), f.cell() print sg.symbol_laue() print sg.symbol_hall() print cell print cell.a(),cell.b(),cell.c(),cell.alpha(),cell.beta(),cell.gamma() print samp.nu(),samp.nv(),samp.nw() at = clipper.Atom() at.set_element("H") # Do not know why this is necessary. print clipper.ClipperStringAsString(at.element()) stats = clipper.Map_stats(xmap) print stats.mean(), stats.min(),stats.max(),stats.std_dev() # Range is unwrapped memory leak, but Range and Range are OK, but require specialized methods. # There may be a better way, but this works! print stats.range_double().max() print stats.range_double().min() print stats.range_double().contains(0) print stats.range_double().contains(100) c1 = clipper.Coord_orth(1,2,3) c2 = clipper.Coord_orth(10,10,10) c = c1+c2 cm = -c print c.x(), c.y(), c.z() print cm.x(), cm.y(), cm.z() cif = clipper.CIFfile() mydata = clipper.HKL_info() if len(sys.argv)>2: cif.open_read (sys.argv[2]) cif.import_hkl_info(mydata) print dir(mydata) sg,cell = mydata.spacegroup(), mydata.cell() print sg.symbol_laue() print sg.symbol_hall() print cell print cell.a(),cell.b(),cell.c(),cell.alpha(),cell.beta(),cell.gamma() myfsigf = clipper.HKL_data_F_sigF_float(mydata) status = clipper.HKL_data_Flag(mydata) cif.import_hkl_data(myfsigf) cif.import_hkl_data(status) cif.close_read() print mydata.num_reflections() cxtl = clipper.MTZcrystal() fm = clipper.MMDBfile() fm.read_file(sys.argv[3]) mmol = clipper.MiniMol () fm.import_minimol ( mmol ) atoms = mmol.atom_list() print len(atoms) fc = clipper.HKL_data_F_phi_float( mydata, cxtl ) sfcb = clipper.SFcalc_obs_bulk_float() print (fc, myfsigf, atoms) sfcb(fc, myfsigf, atoms) bulkfrc = sfcb.bulk_frac(); bulkscl = sfcb.bulk_scale(); print "Calculated structure factors ",bulkfrc,bulkscl fb = clipper.HKL_data_F_phi_float(mydata, cxtl) fd = clipper.HKL_data_F_phi_float(mydata, cxtl) phiw = clipper.HKL_data_Phi_fom_float(mydata, cxtl) flag = clipper.HKL_data_Flag(mydata, cxtl) freeflag = 1 print flag,dir(flag), flag.num_obs(),flag.data_size() # Unfortunately, this is horribly slow. A much better way is required. """ for ih in range(len(flag)): if ( not myfsigf[ih].missing()) and (status[ih].missing() or status[ih].flag()==freeflag): flag[ih].set_flag(clipper.SFweight_spline_float.BOTH) else: flag[ih].set_flag(clipper.SFweight_spline_float.NONE) """ # Cheat(?) by putting some C++ into clipper.i clipper.SetFlagBothIfMissing(flag,myfsigf,status,freeflag) n_refln = 1000; n_param = 20; sfw = clipper.SFweight_spline_float( n_refln, n_param ); fl = sfw( fb, fd, phiw, myfsigf, fc, flag ); print "Done sigmaa calc" abcd = clipper.HKL_data_ABCD_float( mydata ); print dir(abcd) abcd.compute_from_phi_fom( phiw ); print "Done ABCD calc..." phiw.compute_from_abcd ( abcd ); print "...and back to Phi_fom" xmap2 = clipper.Xmap_float() rate = 1.33333 gs = clipper.Grid_sampling(mydata.spacegroup(), mydata.cell(), mydata.resolution(), rate) xmap2.init(mydata.spacegroup(), mydata.cell(), gs); print dir(xmap2) xmap2.fft_from_float( fb ); stats2 = clipper.Map_stats(xmap2) print stats2.mean(), stats2.min(),stats2.max(),stats2.std_dev() if len(sys.argv)>4: fout = clipper.CCP4MAPfile() fout.open_write(sys.argv[4]) fout.export_xmap_float(xmap2) fout.close_write() print "Do origin match" shift = clipper.Coord_frac() om = clipper.OriginMatch_float() invert = om(shift,fb,fd) print invert print shift.u(), shift.v(), shift.w() clipper/wrappers/test_minimol.py000644 000765 000000 00000001162 12543245351 017325 0ustar00ccbwheel000000 000000 import clipper f = clipper.MMDBfile() f.read_file ( "test.pdb") mmol = clipper.MiniMol () print mmol f.import_minimol ( mmol ) f.write_file("silly.pdb",0) f.write_file("silly.cif",clipper.MMDBManager.CIF) print dir(f) print dir(mmol) atoms = mmol.atom_list() print dir(atoms) print atoms[0].coord_orth().x() print len(atoms) for i in range(len(atoms)): print atoms[i] for at in atoms: c = at.coord_orth() print c.x(), c.y(), c.z() mod = mmol.model() for poly in mod: for mono in poly: for atom in mono: print atom.coord_orth().x(), atom.coord_orth().y(), atom.coord_orth().z() print mmol[0][0][0] clipper/m4/ax_pthread.m4000644 000765 000000 00000031755 12057357010 015315 0ustar00ccbwheel000000 000000 # MODIFIED: List order of ax_pthread_flags below has been changed. # Background: one of the problems caused by libtool's peculiar way of # linking shared libraries is that -pthread flag is ignored. # http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=468555 # The original purpose of this macro was linking programs. Using it for # libraries is not well supported. If it doesn't work for some platforms # drop me a line: wojdyr@gmail.com. # The change in the order is the same as in: # https://svn.apache.org/repos/asf/xerces/c/trunk/m4/acx_pthread.m4 # Another option to try is common/acx_pthread.m4 from Avahi. # =========================================================================== # http://www.gnu.org/software/autoconf-archive/ax_pthread.html # =========================================================================== # # SYNOPSIS # # AX_PTHREAD([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]]) # # DESCRIPTION # # This macro figures out how to build C programs using POSIX threads. It # sets the PTHREAD_LIBS output variable to the threads library and linker # flags, and the PTHREAD_CFLAGS output variable to any special C compiler # flags that are needed. (The user can also force certain compiler # flags/libs to be tested by setting these environment variables.) # # Also sets PTHREAD_CC to any special C compiler that is needed for # multi-threaded programs (defaults to the value of CC otherwise). (This # is necessary on AIX to use the special cc_r compiler alias.) # # NOTE: You are assumed to not only compile your program with these flags, # but also link it with them as well. e.g. you should link with # $PTHREAD_CC $CFLAGS $PTHREAD_CFLAGS $LDFLAGS ... $PTHREAD_LIBS $LIBS # # If you are only building threads programs, you may wish to use these # variables in your default LIBS, CFLAGS, and CC: # # LIBS="$PTHREAD_LIBS $LIBS" # CFLAGS="$CFLAGS $PTHREAD_CFLAGS" # CC="$PTHREAD_CC" # # In addition, if the PTHREAD_CREATE_JOINABLE thread-attribute constant # has a nonstandard name, defines PTHREAD_CREATE_JOINABLE to that name # (e.g. PTHREAD_CREATE_UNDETACHED on AIX). # # Also HAVE_PTHREAD_PRIO_INHERIT is defined if pthread is found and the # PTHREAD_PRIO_INHERIT symbol is defined when compiling with # PTHREAD_CFLAGS. # # ACTION-IF-FOUND is a list of shell commands to run if a threads library # is found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it # is not found. If ACTION-IF-FOUND is not specified, the default action # will define HAVE_PTHREAD. # # Please let the authors know if this macro fails on any platform, or if # you have any other suggestions or comments. This macro was based on work # by SGJ on autoconf scripts for FFTW (http://www.fftw.org/) (with help # from M. Frigo), as well as ac_pthread and hb_pthread macros posted by # Alejandro Forero Cuervo to the autoconf macro repository. We are also # grateful for the helpful feedback of numerous users. # # Updated for Autoconf 2.68 by Daniel Richard G. # # LICENSE # # Copyright (c) 2008 Steven G. Johnson # Copyright (c) 2011 Daniel Richard G. # # This program is free software: you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by the # Free Software Foundation, either version 3 of the License, or (at your # option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General # Public License for more details. # # You should have received a copy of the GNU General Public License along # with this program. If not, see . # # As a special exception, the respective Autoconf Macro's copyright owner # gives unlimited permission to copy, distribute and modify the configure # scripts that are the output of Autoconf when processing the Macro. You # need not follow the terms of the GNU General Public License when using # or distributing such scripts, even though portions of the text of the # Macro appear in them. The GNU General Public License (GPL) does govern # all other use of the material that constitutes the Autoconf Macro. # # This special exception to the GPL applies to versions of the Autoconf # Macro released by the Autoconf Archive. When you make and distribute a # modified version of the Autoconf Macro, you may extend this special # exception to the GPL to apply to your modified version as well. #serial 18 AU_ALIAS([ACX_PTHREAD], [AX_PTHREAD]) AC_DEFUN([AX_PTHREAD], [ AC_REQUIRE([AC_CANONICAL_HOST]) AC_LANG_PUSH([C]) ax_pthread_ok=no # We used to check for pthread.h first, but this fails if pthread.h # requires special compiler flags (e.g. on True64 or Sequent). # It gets checked for in the link test anyway. # First of all, check if the user has set any of the PTHREAD_LIBS, # etcetera environment variables, and if threads linking works using # them: if test x"$PTHREAD_LIBS$PTHREAD_CFLAGS" != x; then save_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS $PTHREAD_CFLAGS" save_LIBS="$LIBS" LIBS="$PTHREAD_LIBS $LIBS" AC_MSG_CHECKING([for pthread_join in LIBS=$PTHREAD_LIBS with CFLAGS=$PTHREAD_CFLAGS]) AC_TRY_LINK_FUNC(pthread_join, ax_pthread_ok=yes) AC_MSG_RESULT($ax_pthread_ok) if test x"$ax_pthread_ok" = xno; then PTHREAD_LIBS="" PTHREAD_CFLAGS="" fi LIBS="$save_LIBS" CFLAGS="$save_CFLAGS" fi # We must check for the threads library under a number of different # names; the ordering is very important because some systems # (e.g. DEC) have both -lpthread and -lpthreads, where one of the # libraries is broken (non-POSIX). # Create a list of thread flags to try. Items starting with a "-" are # C compiler flags, and other items are library names, except for "none" # which indicates that we try without any flags at all, and "pthread-config" # which is a program returning the flags for the Pth emulation library. #ax_pthread_flags="pthreads none -Kthread -kthread lthread -pthread -pthreads -mthreads pthread --thread-safe -mt pthread-config" ax_pthread_flags="pthreads pthread none -Kthread -kthread lthread -pthread -pthreads -mthreads --thread-safe -mt pthread-config" # The ordering *is* (sometimes) important. Some notes on the # individual items follow: # pthreads: AIX (must check this before -lpthread) # none: in case threads are in libc; should be tried before -Kthread and # other compiler flags to prevent continual compiler warnings # -Kthread: Sequent (threads in libc, but -Kthread needed for pthread.h) # -kthread: FreeBSD kernel threads (preferred to -pthread since SMP-able) # lthread: LinuxThreads port on FreeBSD (also preferred to -pthread) # -pthread: Linux/gcc (kernel threads), BSD/gcc (userland threads) # -pthreads: Solaris/gcc # -mthreads: Mingw32/gcc, Lynx/gcc # -mt: Sun Workshop C (may only link SunOS threads [-lthread], but it # doesn't hurt to check since this sometimes defines pthreads too; # also defines -D_REENTRANT) # ... -mt is also the pthreads flag for HP/aCC # pthread: Linux, etcetera # --thread-safe: KAI C++ # pthread-config: use pthread-config program (for GNU Pth library) case ${host_os} in solaris*) # On Solaris (at least, for some versions), libc contains stubbed # (non-functional) versions of the pthreads routines, so link-based # tests will erroneously succeed. (We need to link with -pthreads/-mt/ # -lpthread.) (The stubs are missing pthread_cleanup_push, or rather # a function called by this macro, so we could check for that, but # who knows whether they'll stub that too in a future libc.) 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(On the Sequent, we # need a special flag -Kthread to make this header compile.) # We check for pthread_join because it is in -lpthread on IRIX # while pthread_create is in libc. We check for pthread_attr_init # due to DEC craziness with -lpthreads. We check for # pthread_cleanup_push because it is one of the few pthread # functions on Solaris that doesn't have a non-functional libc stub. # We try pthread_create on general principles. 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Used it for # including headers: # #ifdef FFTW2_PREFIX_S # # include # #else # # include # #endif # # Example: # AC_SEARCH_LIBS(cos, m, , AC_MSG_ERROR([math library not found.])) # SINGLE_FFTW2 # LIBS="$FFTW2_LIBS $LIBS" # # LICENSE # # Public Domain # AC_DEFUN([SINGLE_FFTW2], [ saved_LIBS="$LIBS" AC_LANG_PUSH(C++) AC_MSG_CHECKING([for prefixed single-precision FFTW2 (sfftw.h)]) FFTW2_LIBS="-lsrfftw -lsfftw" LIBS="$FFTW2_LIBS $saved_LIBS" # FFTW2 uses sincos() from libm but is not linked with -lm. # Which is nothing unusual, at the times of FFTW2 underlinking was common. # But this causes problems with some linker configurations, e.g. Ubuntu 12.04. # To make sure that -lm (that should be already in $LIBS) is not discarded # by the linker as not needed we put a math function into the test below. AC_TRY_LINK([#include #include ], [float a; fftw_real *p = &a; return (int)sin(*fftw_version)], have_fftw=yes, have_fftw=no) AC_MSG_RESULT($have_fftw) if test $have_fftw = yes; then AC_DEFINE(FFTW2_PREFIX_S, 1, [Define if FFTW2 is prefixed.]) else AC_MSG_CHECKING([for not prefixed single-precision FFTW2 (fftw.h)]) FFTW2_LIBS="-lrfftw -lfftw" LIBS="$FFTW2_LIBS $saved_LIBS" AC_TRY_LINK([#include #include ], [float a; fftw_real *p = &a; return (int)sin(*fftw_version)], [AC_MSG_RESULT(yes)], [AC_MSG_RESULT(no) AC_MSG_ERROR([single-precision FFTW 2 library not found.])]) fi AC_LANG_POP(C++) LIBS="$saved_LIBS" AC_SUBST(FFTW2_LIBS) ]) clipper/m4/libtool.m4000644 000765 000000 00001057432 12057357010 014643 0ustar00ccbwheel000000 000000 # libtool.m4 - Configure libtool for the host system. -*-Autoconf-*- # # Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2003, 2004, 2005, # 2006, 2007, 2008, 2009, 2010, 2011 Free Software # Foundation, Inc. # Written by Gordon Matzigkeit, 1996 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. m4_define([_LT_COPYING], [dnl # Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2003, 2004, 2005, # 2006, 2007, 2008, 2009, 2010, 2011 Free Software # Foundation, Inc. # Written by Gordon Matzigkeit, 1996 # # This file is part of GNU Libtool. # # GNU Libtool is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License as # published by the Free Software Foundation; either version 2 of # the License, or (at your option) any later version. # # As a special exception to the GNU General Public License, # if you distribute this file as part of a program or library that # is built using GNU Libtool, you may include this file under the # same distribution terms that you use for the rest of that program. # # GNU Libtool is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with GNU Libtool; see the file COPYING. If not, a copy # can be downloaded from http://www.gnu.org/licenses/gpl.html, or # obtained by writing to the Free Software Foundation, Inc., # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. ]) # serial 57 LT_INIT # LT_PREREQ(VERSION) # ------------------ # Complain and exit if this libtool version is less that VERSION. m4_defun([LT_PREREQ], [m4_if(m4_version_compare(m4_defn([LT_PACKAGE_VERSION]), [$1]), -1, [m4_default([$3], [m4_fatal([Libtool version $1 or higher is required], 63)])], [$2])]) # _LT_CHECK_BUILDDIR # ------------------ # Complain if the absolute build directory name contains unusual characters m4_defun([_LT_CHECK_BUILDDIR], [case `pwd` in *\ * | *\ *) AC_MSG_WARN([Libtool does not cope well with whitespace in `pwd`]) ;; esac ]) # LT_INIT([OPTIONS]) # ------------------ AC_DEFUN([LT_INIT], [AC_PREREQ([2.58])dnl We use AC_INCLUDES_DEFAULT AC_REQUIRE([AC_CONFIG_AUX_DIR_DEFAULT])dnl AC_BEFORE([$0], [LT_LANG])dnl AC_BEFORE([$0], [LT_OUTPUT])dnl AC_BEFORE([$0], [LTDL_INIT])dnl m4_require([_LT_CHECK_BUILDDIR])dnl dnl Autoconf doesn't catch unexpanded LT_ macros by default: m4_pattern_forbid([^_?LT_[A-Z_]+$])dnl m4_pattern_allow([^(_LT_EOF|LT_DLGLOBAL|LT_DLLAZY_OR_NOW|LT_MULTI_MODULE)$])dnl dnl aclocal doesn't pull ltoptions.m4, ltsugar.m4, or ltversion.m4 dnl unless we require an AC_DEFUNed macro: AC_REQUIRE([LTOPTIONS_VERSION])dnl AC_REQUIRE([LTSUGAR_VERSION])dnl AC_REQUIRE([LTVERSION_VERSION])dnl AC_REQUIRE([LTOBSOLETE_VERSION])dnl m4_require([_LT_PROG_LTMAIN])dnl _LT_SHELL_INIT([SHELL=${CONFIG_SHELL-/bin/sh}]) dnl Parse OPTIONS _LT_SET_OPTIONS([$0], [$1]) # This can be used to rebuild libtool when needed LIBTOOL_DEPS="$ltmain" # Always use our own libtool. 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#endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; }] _LT_EOF if AC_TRY_EVAL(ac_link) && test -s conftest${ac_exeext} 2>/dev/null; then (./conftest; exit; ) >&AS_MESSAGE_LOG_FD 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) $1 ;; x$lt_dlneed_uscore) $2 ;; x$lt_dlunknown|x*) $3 ;; esac else : # compilation failed $3 fi fi rm -fr conftest* ])# _LT_TRY_DLOPEN_SELF # LT_SYS_DLOPEN_SELF # ------------------ AC_DEFUN([LT_SYS_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test "x$enable_dlopen" != xyes; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen="load_add_on" lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; 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esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[[3-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test "$lt_cv_prog_gnu_ld" = yes; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH AC_CACHE_VAL([lt_cv_shlibpath_overrides_runpath], [lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; 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esac else shlibpath_overrides_runpath=yes fi ;; os2*) libname_spec='$name' shrext_cmds=".dll" need_lib_prefix=no library_names_spec='$libname${shared_ext} $libname.a' dynamic_linker='OS/2 ld.exe' shlibpath_var=LIBPATH ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec" ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; 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hppa*64*) [lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]'] lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|PA-RISC[[0-9]]\.[[0-9]]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[[3-9]]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (shared object|dynamic lib) M[[0-9]][[0-9]]* Version [[0-9]]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac ]) file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[[\1]]\/[[\1]]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown _LT_DECL([], [deplibs_check_method], [1], [Method to check whether dependent libraries are shared objects]) _LT_DECL([], [file_magic_cmd], [1], [Command to use when deplibs_check_method = "file_magic"]) _LT_DECL([], [file_magic_glob], [1], [How to find potential files when deplibs_check_method = "file_magic"]) _LT_DECL([], [want_nocaseglob], [1], [Find potential files using nocaseglob when deplibs_check_method = "file_magic"]) ])# _LT_CHECK_MAGIC_METHOD # LT_PATH_NM # ---------- # find the pathname to a BSD- or MS-compatible name lister AC_DEFUN([LT_PATH_NM], [AC_REQUIRE([AC_PROG_CC])dnl AC_CACHE_CHECK([for BSD- or MS-compatible name lister (nm)], lt_cv_path_NM, [if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM="$NM" else lt_nm_to_check="${ac_tool_prefix}nm" if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS="$lt_save_ifs" test -z "$ac_dir" && ac_dir=. tmp_nm="$ac_dir/$lt_tmp_nm" if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext" ; then # Check to see if the nm accepts a BSD-compat flag. # Adding the `sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file case `"$tmp_nm" -B /dev/null 2>&1 | sed '1q'` in */dev/null* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS="$lt_save_ifs" done : ${lt_cv_path_NM=no} fi]) if test "$lt_cv_path_NM" != "no"; then NM="$lt_cv_path_NM" else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else AC_CHECK_TOOLS(DUMPBIN, [dumpbin "link -dump"], :) case `$DUMPBIN -symbols /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols" ;; *) DUMPBIN=: ;; esac fi AC_SUBST([DUMPBIN]) if test "$DUMPBIN" != ":"; then NM="$DUMPBIN" fi fi test -z "$NM" && NM=nm AC_SUBST([NM]) _LT_DECL([], [NM], [1], [A BSD- or MS-compatible name lister])dnl AC_CACHE_CHECK([the name lister ($NM) interface], [lt_cv_nm_interface], [lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&AS_MESSAGE_LOG_FD) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: output\"" >&AS_MESSAGE_LOG_FD) cat conftest.out >&AS_MESSAGE_LOG_FD if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest*]) ])# LT_PATH_NM # Old names: AU_ALIAS([AM_PROG_NM], [LT_PATH_NM]) AU_ALIAS([AC_PROG_NM], [LT_PATH_NM]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_PROG_NM], []) dnl AC_DEFUN([AC_PROG_NM], []) # _LT_CHECK_SHAREDLIB_FROM_LINKLIB # -------------------------------- # how to determine the name of the shared library # associated with a specific link library. # -- PORTME fill in with the dynamic library characteristics m4_defun([_LT_CHECK_SHAREDLIB_FROM_LINKLIB], [m4_require([_LT_DECL_EGREP]) m4_require([_LT_DECL_OBJDUMP]) m4_require([_LT_DECL_DLLTOOL]) AC_CACHE_CHECK([how to associate runtime and link libraries], lt_cv_sharedlib_from_linklib_cmd, [lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh # decide which to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd="$ECHO" ;; esac ]) sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO _LT_DECL([], [sharedlib_from_linklib_cmd], [1], [Command to associate shared and link libraries]) ])# _LT_CHECK_SHAREDLIB_FROM_LINKLIB # _LT_PATH_MANIFEST_TOOL # ---------------------- # locate the manifest tool m4_defun([_LT_PATH_MANIFEST_TOOL], [AC_CHECK_TOOL(MANIFEST_TOOL, mt, :) test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt AC_CACHE_CHECK([if $MANIFEST_TOOL is a manifest tool], [lt_cv_path_mainfest_tool], [lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&AS_MESSAGE_LOG_FD $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&AS_MESSAGE_LOG_FD if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest*]) if test "x$lt_cv_path_mainfest_tool" != xyes; then MANIFEST_TOOL=: fi _LT_DECL([], [MANIFEST_TOOL], [1], [Manifest tool])dnl ])# _LT_PATH_MANIFEST_TOOL # LT_LIB_M # -------- # check for math library AC_DEFUN([LT_LIB_M], [AC_REQUIRE([AC_CANONICAL_HOST])dnl LIBM= case $host in *-*-beos* | *-*-cegcc* | *-*-cygwin* | *-*-haiku* | *-*-pw32* | *-*-darwin*) # These system don't have libm, or don't need it ;; *-ncr-sysv4.3*) AC_CHECK_LIB(mw, _mwvalidcheckl, LIBM="-lmw") AC_CHECK_LIB(m, cos, LIBM="$LIBM -lm") ;; *) AC_CHECK_LIB(m, cos, LIBM="-lm") ;; esac AC_SUBST([LIBM]) ])# LT_LIB_M # Old name: AU_ALIAS([AC_CHECK_LIBM], [LT_LIB_M]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_CHECK_LIBM], []) # _LT_COMPILER_NO_RTTI([TAGNAME]) # ------------------------------- m4_defun([_LT_COMPILER_NO_RTTI], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)= if test "$GCC" = yes; then case $cc_basename in nvcc*) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -Xcompiler -fno-builtin' ;; *) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin' ;; esac _LT_COMPILER_OPTION([if $compiler supports -fno-rtti -fno-exceptions], lt_cv_prog_compiler_rtti_exceptions, [-fno-rtti -fno-exceptions], [], [_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)="$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1) -fno-rtti -fno-exceptions"]) fi _LT_TAGDECL([no_builtin_flag], [lt_prog_compiler_no_builtin_flag], [1], [Compiler flag to turn off builtin functions]) ])# _LT_COMPILER_NO_RTTI # _LT_CMD_GLOBAL_SYMBOLS # ---------------------- m4_defun([_LT_CMD_GLOBAL_SYMBOLS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([AC_PROG_AWK])dnl AC_REQUIRE([LT_PATH_NM])dnl AC_REQUIRE([LT_PATH_LD])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_TAG_COMPILER])dnl # Check for command to grab the raw symbol name followed by C symbol from nm. AC_MSG_CHECKING([command to parse $NM output from $compiler object]) AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe], [ # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[[BCDEGRST]]' # Regexp to match symbols that can be accessed directly from C. sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[[BCDT]]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[[ABCDGISTW]]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[[ABCDEGRST]]' fi ;; irix* | nonstopux*) symcode='[[BCDEGRST]]' ;; osf*) symcode='[[BCDEGQRST]]' ;; solaris*) symcode='[[BDRT]]' ;; sco3.2v5*) symcode='[[DT]]' ;; sysv4.2uw2*) symcode='[[DT]]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[[ABDT]]' ;; sysv4) symcode='[[DFNSTU]]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[[ABCDGIRSTW]]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([[^ ]]*\)[[ ]]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([[^ ]]*\)[[ ]]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \(lib[[^ ]]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK ['"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx]" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ ]]\($symcode$symcode*\)[[ ]][[ ]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT@&t@_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT@&t@_DLSYM_CONST #else # define LT@&t@_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT@&t@_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[[]] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)" if AC_TRY_EVAL(ac_link) && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done ]) if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then AC_MSG_RESULT(failed) else AC_MSG_RESULT(ok) fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[[@]]FILE' >/dev/null; then nm_file_list_spec='@' fi _LT_DECL([global_symbol_pipe], [lt_cv_sys_global_symbol_pipe], [1], [Take the output of nm and produce a listing of raw symbols and C names]) _LT_DECL([global_symbol_to_cdecl], [lt_cv_sys_global_symbol_to_cdecl], [1], [Transform the output of nm in a proper C declaration]) _LT_DECL([global_symbol_to_c_name_address], [lt_cv_sys_global_symbol_to_c_name_address], [1], [Transform the output of nm in a C name address pair]) _LT_DECL([global_symbol_to_c_name_address_lib_prefix], [lt_cv_sys_global_symbol_to_c_name_address_lib_prefix], [1], [Transform the output of nm in a C name address pair when lib prefix is needed]) _LT_DECL([], [nm_file_list_spec], [1], [Specify filename containing input files for $NM]) ]) # _LT_CMD_GLOBAL_SYMBOLS # _LT_COMPILER_PIC([TAGNAME]) # --------------------------- m4_defun([_LT_COMPILER_PIC], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_wl, $1)= _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)= m4_if([$1], [CXX], [ # C++ specific cases for pic, static, wl, etc. if test "$GXX" = yes; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the `-m68020' flag to GCC prevents building anything better, # like `-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; *djgpp*) # DJGPP does not support shared libraries at all _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac else case $host_os in aix[[4-9]]*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; chorus*) case $cc_basename in cxch68*) # Green Hills C++ Compiler # _LT_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a" ;; esac ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; dgux*) case $cc_basename in ec++*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; ghcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; freebsd* | dragonfly*) # FreeBSD uses GNU C++ ;; hpux9* | hpux10* | hpux11*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' if test "$host_cpu" != ia64; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' fi ;; aCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac ;; *) ;; esac ;; interix*) # This is c89, which is MS Visual C++ (no shared libs) # Anyone wants to do a port? ;; irix5* | irix6* | nonstopux*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' # CC pic flag -KPIC is the default. ;; *) ;; esac ;; linux* | k*bsd*-gnu | kopensolaris*-gnu) case $cc_basename in KCC*) # KAI C++ Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; ecpc* ) # old Intel C++ for x86_64 which still supported -KPIC. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; icpc* ) # Intel C++, used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgCC* | pgcpp*) # Portland Group C++ compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; cxx*) # Compaq C++ # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xlc* | xlC* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL 8.0, 9.0 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; esac ;; esac ;; lynxos*) ;; m88k*) ;; mvs*) case $cc_basename in cxx*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall' ;; *) ;; esac ;; netbsd*) ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) case $cc_basename in KCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' ;; RCC*) # Rational C++ 2.4.1 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; cxx*) # Digital/Compaq C++ _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; *) ;; esac ;; psos*) ;; solaris*) case $cc_basename in CC* | sunCC*) # Sun C++ 4.2, 5.x and Centerline C++ _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; gcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' ;; *) ;; esac ;; sunos4*) case $cc_basename in CC*) # Sun C++ 4.x _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; lcc*) # Lucid _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; tandem*) case $cc_basename in NCC*) # NonStop-UX NCC 3.20 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; *) ;; esac ;; vxworks*) ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ], [ if test "$GCC" = yes; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the `-m68020' flag to GCC prevents building anything better, # like `-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac case $cc_basename in nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Xlinker ' if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)="-Xcompiler $_LT_TAGVAR(lt_prog_compiler_pic, $1)" fi ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; hpux9* | hpux10* | hpux11*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC (with -KPIC) is the default. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; linux* | k*bsd*-gnu | kopensolaris*-gnu) case $cc_basename in # old Intel for x86_64 which still supported -KPIC. ecc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # Lahey Fortran 8.1. lf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='--shared' _LT_TAGVAR(lt_prog_compiler_static, $1)='--static' ;; nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; ccc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All Alpha code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xl* | bgxl* | bgf* | mpixl*) # IBM XL C 8.0/Fortran 10.1, 11.1 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ Ceres\ Fortran* | *Sun*Fortran*\ [[1-7]].* | *Sun*Fortran*\ 8.[[0-3]]*) # Sun Fortran 8.3 passes all unrecognized flags to the linker _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='' ;; *Sun\ F* | *Sun*Fortran*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' ;; *Intel*\ [[CF]]*Compiler*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; *Portland\ Group*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; esac ;; newsos6) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All OSF/1 code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; rdos*) _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; solaris*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' case $cc_basename in f77* | f90* | f95* | sunf77* | sunf90* | sunf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ';; *) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,';; esac ;; sunos4*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4 | sysv4.2uw2* | sysv4.3*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4*MP*) if test -d /usr/nec ;then _LT_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; unicos*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; uts4*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ]) case $host_os in # For platforms which do not support PIC, -DPIC is meaningless: *djgpp*) _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])" ;; esac AC_CACHE_CHECK([for $compiler option to produce PIC], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_prog_compiler_pic, $1)]) _LT_TAGVAR(lt_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_cv_prog_compiler_pic, $1) # # Check to make sure the PIC flag actually works. # if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_COMPILER_OPTION([if $compiler PIC flag $_LT_TAGVAR(lt_prog_compiler_pic, $1) works], [_LT_TAGVAR(lt_cv_prog_compiler_pic_works, $1)], [$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])], [], [case $_LT_TAGVAR(lt_prog_compiler_pic, $1) in "" | " "*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)=" $_LT_TAGVAR(lt_prog_compiler_pic, $1)" ;; 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osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then _LT_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $pic_flag $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; solaris*) _LT_TAGVAR(no_undefined_flag, $1)=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' _LT_TAGVAR(archive_cmds, $1)='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' _LT_TAGVAR(archive_cmds, $1)='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; 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GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then _LT_TAGVAR(whole_archive_flag_spec, $1)='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else _LT_TAGVAR(whole_archive_flag_spec, $1)='-z allextract$convenience -z defaultextract' fi ;; esac _LT_TAGVAR(link_all_deplibs, $1)=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. _LT_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4) case $host_vendor in sni) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. _LT_TAGVAR(archive_cmds, $1)='$LD -G -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(reload_cmds, $1)='$CC -r -o $output$reload_objs' _LT_TAGVAR(hardcode_direct, $1)=no ;; motorola) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4.3*) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no _LT_TAGVAR(export_dynamic_flag_spec, $1)='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes _LT_TAGVAR(ld_shlibs, $1)=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[[01]].[[10]]* | unixware7* | sco3.2v5.0.[[024]]*) _LT_TAGVAR(no_undefined_flag, $1)='${wl}-z,text' _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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(KAI) C++ Compiler # KCC will only create a shared library if the output file # ends with ".so" (or ".sl" for HP-UX), so rename the library # to its proper name (with version) after linking. _LT_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib ${wl}-retain-symbols-file,$export_symbols; mv \$templib $lib' # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | $GREP "ld"`; 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|| _lt_function_replace_fail=: else # Save a `func_append' function call even when '+=' is not available sed -e 's%func_append \([[a-zA-Z_]]\{1,\}\) "%\1="$\1%g' $cfgfile > $cfgfile.tmp \ && mv -f "$cfgfile.tmp" "$cfgfile" \ || (rm -f "$cfgfile" && cp "$cfgfile.tmp" "$cfgfile" && rm -f "$cfgfile.tmp") test 0 -eq $? || _lt_function_replace_fail=: fi if test x"$_lt_function_replace_fail" = x":"; then AC_MSG_WARN([Unable to substitute extended shell functions in $ofile]) fi ]) # _LT_PATH_CONVERSION_FUNCTIONS # ----------------------------- # Determine which file name conversion functions should be used by # func_to_host_file (and, implicitly, by func_to_host_path). These are needed # for certain cross-compile configurations and native mingw. m4_defun([_LT_PATH_CONVERSION_FUNCTIONS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_CANONICAL_BUILD])dnl AC_MSG_CHECKING([how to convert $build file names to $host format]) AC_CACHE_VAL(lt_cv_to_host_file_cmd, [case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac ]) to_host_file_cmd=$lt_cv_to_host_file_cmd AC_MSG_RESULT([$lt_cv_to_host_file_cmd]) _LT_DECL([to_host_file_cmd], [lt_cv_to_host_file_cmd], [0], [convert $build file names to $host format])dnl AC_MSG_CHECKING([how to convert $build file names to toolchain format]) AC_CACHE_VAL(lt_cv_to_tool_file_cmd, [#assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac ]) to_tool_file_cmd=$lt_cv_to_tool_file_cmd AC_MSG_RESULT([$lt_cv_to_tool_file_cmd]) _LT_DECL([to_tool_file_cmd], [lt_cv_to_tool_file_cmd], [0], [convert $build files to toolchain format])dnl ])# _LT_PATH_CONVERSION_FUNCTIONS clipper/m4/ltoptions.m4000644 000765 000000 00000030073 12057357010 015221 0ustar00ccbwheel000000 000000 # Helper functions for option handling. -*- Autoconf -*- # # Copyright (C) 2004, 2005, 2007, 2008, 2009 Free Software Foundation, # Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 7 ltoptions.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])]) # _LT_MANGLE_OPTION(MACRO-NAME, OPTION-NAME) # ------------------------------------------ m4_define([_LT_MANGLE_OPTION], [[_LT_OPTION_]m4_bpatsubst($1__$2, [[^a-zA-Z0-9_]], [_])]) # _LT_SET_OPTION(MACRO-NAME, OPTION-NAME) # --------------------------------------- # Set option OPTION-NAME for macro MACRO-NAME, and if there is a # matching handler defined, dispatch to it. Other OPTION-NAMEs are # saved as a flag. m4_define([_LT_SET_OPTION], [m4_define(_LT_MANGLE_OPTION([$1], [$2]))dnl m4_ifdef(_LT_MANGLE_DEFUN([$1], [$2]), _LT_MANGLE_DEFUN([$1], [$2]), [m4_warning([Unknown $1 option `$2'])])[]dnl ]) # _LT_IF_OPTION(MACRO-NAME, OPTION-NAME, IF-SET, [IF-NOT-SET]) # ------------------------------------------------------------ # Execute IF-SET if OPTION is set, IF-NOT-SET otherwise. m4_define([_LT_IF_OPTION], [m4_ifdef(_LT_MANGLE_OPTION([$1], [$2]), [$3], [$4])]) # _LT_UNLESS_OPTIONS(MACRO-NAME, OPTION-LIST, IF-NOT-SET) # ------------------------------------------------------- # Execute IF-NOT-SET unless all options in OPTION-LIST for MACRO-NAME # are set. m4_define([_LT_UNLESS_OPTIONS], [m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [m4_ifdef(_LT_MANGLE_OPTION([$1], _LT_Option), [m4_define([$0_found])])])[]dnl m4_ifdef([$0_found], [m4_undefine([$0_found])], [$3 ])[]dnl ]) # _LT_SET_OPTIONS(MACRO-NAME, OPTION-LIST) # ---------------------------------------- # OPTION-LIST is a space-separated list of Libtool options associated # with MACRO-NAME. If any OPTION has a matching handler declared with # LT_OPTION_DEFINE, dispatch to that macro; otherwise complain about # the unknown option and exit. m4_defun([_LT_SET_OPTIONS], [# Set options m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [_LT_SET_OPTION([$1], _LT_Option)]) m4_if([$1],[LT_INIT],[ dnl dnl Simply set some default values (i.e off) if boolean options were not dnl specified: _LT_UNLESS_OPTIONS([LT_INIT], [dlopen], [enable_dlopen=no ]) _LT_UNLESS_OPTIONS([LT_INIT], [win32-dll], [enable_win32_dll=no ]) dnl dnl If no reference was made to various pairs of opposing options, then dnl we run the default mode handler for the pair. For example, if neither dnl `shared' nor `disable-shared' was passed, we enable building of shared dnl archives by default: _LT_UNLESS_OPTIONS([LT_INIT], [shared disable-shared], [_LT_ENABLE_SHARED]) _LT_UNLESS_OPTIONS([LT_INIT], [static disable-static], [_LT_ENABLE_STATIC]) _LT_UNLESS_OPTIONS([LT_INIT], [pic-only no-pic], [_LT_WITH_PIC]) _LT_UNLESS_OPTIONS([LT_INIT], [fast-install disable-fast-install], [_LT_ENABLE_FAST_INSTALL]) ]) ])# _LT_SET_OPTIONS ## --------------------------------- ## ## Macros to handle LT_INIT options. ## ## --------------------------------- ## # _LT_MANGLE_DEFUN(MACRO-NAME, OPTION-NAME) # ----------------------------------------- m4_define([_LT_MANGLE_DEFUN], [[_LT_OPTION_DEFUN_]m4_bpatsubst(m4_toupper([$1__$2]), [[^A-Z0-9_]], [_])]) # LT_OPTION_DEFINE(MACRO-NAME, OPTION-NAME, CODE) # ----------------------------------------------- m4_define([LT_OPTION_DEFINE], [m4_define(_LT_MANGLE_DEFUN([$1], [$2]), [$3])[]dnl ])# LT_OPTION_DEFINE # dlopen # ------ LT_OPTION_DEFINE([LT_INIT], [dlopen], [enable_dlopen=yes ]) AU_DEFUN([AC_LIBTOOL_DLOPEN], [_LT_SET_OPTION([LT_INIT], [dlopen]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `dlopen' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN], []) # win32-dll # --------- # Declare package support for building win32 dll's. LT_OPTION_DEFINE([LT_INIT], [win32-dll], [enable_win32_dll=yes case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-cegcc*) AC_CHECK_TOOL(AS, as, false) AC_CHECK_TOOL(DLLTOOL, dlltool, false) AC_CHECK_TOOL(OBJDUMP, objdump, false) ;; esac test -z "$AS" && AS=as _LT_DECL([], [AS], [1], [Assembler program])dnl test -z "$DLLTOOL" && DLLTOOL=dlltool _LT_DECL([], [DLLTOOL], [1], [DLL creation program])dnl test -z "$OBJDUMP" && OBJDUMP=objdump _LT_DECL([], [OBJDUMP], [1], [Object dumper program])dnl ])# win32-dll AU_DEFUN([AC_LIBTOOL_WIN32_DLL], [AC_REQUIRE([AC_CANONICAL_HOST])dnl _LT_SET_OPTION([LT_INIT], [win32-dll]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `win32-dll' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_WIN32_DLL], []) # _LT_ENABLE_SHARED([DEFAULT]) # ---------------------------- # implement the --enable-shared flag, and supports the `shared' and # `disable-shared' LT_INIT options. # DEFAULT is either `yes' or `no'. If omitted, it defaults to `yes'. m4_define([_LT_ENABLE_SHARED], [m4_define([_LT_ENABLE_SHARED_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([shared], [AS_HELP_STRING([--enable-shared@<:@=PKGS@:>@], [build shared libraries @<:@default=]_LT_ENABLE_SHARED_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_shared=yes ;; no) enable_shared=no ;; *) enable_shared=no # Look at the argument we got. We use all the common list separators. lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR," for pkg in $enableval; do IFS="$lt_save_ifs" if test "X$pkg" = "X$p"; then enable_shared=yes fi done IFS="$lt_save_ifs" ;; esac], [enable_shared=]_LT_ENABLE_SHARED_DEFAULT) _LT_DECL([build_libtool_libs], [enable_shared], [0], [Whether or not to build shared libraries]) ])# _LT_ENABLE_SHARED LT_OPTION_DEFINE([LT_INIT], [shared], [_LT_ENABLE_SHARED([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-shared], [_LT_ENABLE_SHARED([no])]) # Old names: AC_DEFUN([AC_ENABLE_SHARED], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[shared]) ]) AC_DEFUN([AC_DISABLE_SHARED], [_LT_SET_OPTION([LT_INIT], [disable-shared]) ]) AU_DEFUN([AM_ENABLE_SHARED], [AC_ENABLE_SHARED($@)]) AU_DEFUN([AM_DISABLE_SHARED], [AC_DISABLE_SHARED($@)]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_ENABLE_SHARED], []) dnl AC_DEFUN([AM_DISABLE_SHARED], []) # _LT_ENABLE_STATIC([DEFAULT]) # ---------------------------- # implement the --enable-static flag, and support the `static' and # `disable-static' LT_INIT options. # DEFAULT is either `yes' or `no'. If omitted, it defaults to `yes'. m4_define([_LT_ENABLE_STATIC], [m4_define([_LT_ENABLE_STATIC_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([static], [AS_HELP_STRING([--enable-static@<:@=PKGS@:>@], [build static libraries @<:@default=]_LT_ENABLE_STATIC_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_static=yes ;; no) enable_static=no ;; *) enable_static=no # Look at the argument we got. We use all the common list separators. lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR," for pkg in $enableval; do IFS="$lt_save_ifs" if test "X$pkg" = "X$p"; then enable_static=yes fi done IFS="$lt_save_ifs" ;; esac], [enable_static=]_LT_ENABLE_STATIC_DEFAULT) _LT_DECL([build_old_libs], [enable_static], [0], [Whether or not to build static libraries]) ])# _LT_ENABLE_STATIC LT_OPTION_DEFINE([LT_INIT], [static], [_LT_ENABLE_STATIC([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-static], [_LT_ENABLE_STATIC([no])]) # Old names: AC_DEFUN([AC_ENABLE_STATIC], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[static]) ]) AC_DEFUN([AC_DISABLE_STATIC], [_LT_SET_OPTION([LT_INIT], [disable-static]) ]) AU_DEFUN([AM_ENABLE_STATIC], [AC_ENABLE_STATIC($@)]) AU_DEFUN([AM_DISABLE_STATIC], [AC_DISABLE_STATIC($@)]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_ENABLE_STATIC], []) dnl AC_DEFUN([AM_DISABLE_STATIC], []) # _LT_ENABLE_FAST_INSTALL([DEFAULT]) # ---------------------------------- # implement the --enable-fast-install flag, and support the `fast-install' # and `disable-fast-install' LT_INIT options. # DEFAULT is either `yes' or `no'. If omitted, it defaults to `yes'. m4_define([_LT_ENABLE_FAST_INSTALL], [m4_define([_LT_ENABLE_FAST_INSTALL_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([fast-install], [AS_HELP_STRING([--enable-fast-install@<:@=PKGS@:>@], [optimize for fast installation @<:@default=]_LT_ENABLE_FAST_INSTALL_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_fast_install=yes ;; no) enable_fast_install=no ;; *) enable_fast_install=no # Look at the argument we got. We use all the common list separators. lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR," for pkg in $enableval; do IFS="$lt_save_ifs" if test "X$pkg" = "X$p"; then enable_fast_install=yes fi done IFS="$lt_save_ifs" ;; esac], [enable_fast_install=]_LT_ENABLE_FAST_INSTALL_DEFAULT) _LT_DECL([fast_install], [enable_fast_install], [0], [Whether or not to optimize for fast installation])dnl ])# _LT_ENABLE_FAST_INSTALL LT_OPTION_DEFINE([LT_INIT], [fast-install], [_LT_ENABLE_FAST_INSTALL([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-fast-install], [_LT_ENABLE_FAST_INSTALL([no])]) # Old names: AU_DEFUN([AC_ENABLE_FAST_INSTALL], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[fast-install]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `fast-install' option into LT_INIT's first parameter.]) ]) AU_DEFUN([AC_DISABLE_FAST_INSTALL], [_LT_SET_OPTION([LT_INIT], [disable-fast-install]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `disable-fast-install' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_ENABLE_FAST_INSTALL], []) dnl AC_DEFUN([AM_DISABLE_FAST_INSTALL], []) # _LT_WITH_PIC([MODE]) # -------------------- # implement the --with-pic flag, and support the `pic-only' and `no-pic' # LT_INIT options. # MODE is either `yes' or `no'. If omitted, it defaults to `both'. m4_define([_LT_WITH_PIC], [AC_ARG_WITH([pic], [AS_HELP_STRING([--with-pic@<:@=PKGS@:>@], [try to use only PIC/non-PIC objects @<:@default=use both@:>@])], [lt_p=${PACKAGE-default} case $withval in yes|no) pic_mode=$withval ;; *) pic_mode=default # Look at the argument we got. We use all the common list separators. lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR," for lt_pkg in $withval; do IFS="$lt_save_ifs" if test "X$lt_pkg" = "X$lt_p"; then pic_mode=yes fi done IFS="$lt_save_ifs" ;; esac], [pic_mode=default]) test -z "$pic_mode" && pic_mode=m4_default([$1], [default]) _LT_DECL([], [pic_mode], [0], [What type of objects to build])dnl ])# _LT_WITH_PIC LT_OPTION_DEFINE([LT_INIT], [pic-only], [_LT_WITH_PIC([yes])]) LT_OPTION_DEFINE([LT_INIT], [no-pic], [_LT_WITH_PIC([no])]) # Old name: AU_DEFUN([AC_LIBTOOL_PICMODE], [_LT_SET_OPTION([LT_INIT], [pic-only]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `pic-only' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_PICMODE], []) ## ----------------- ## ## LTDL_INIT Options ## ## ----------------- ## m4_define([_LTDL_MODE], []) LT_OPTION_DEFINE([LTDL_INIT], [nonrecursive], [m4_define([_LTDL_MODE], [nonrecursive])]) LT_OPTION_DEFINE([LTDL_INIT], [recursive], [m4_define([_LTDL_MODE], [recursive])]) LT_OPTION_DEFINE([LTDL_INIT], [subproject], [m4_define([_LTDL_MODE], [subproject])]) m4_define([_LTDL_TYPE], []) LT_OPTION_DEFINE([LTDL_INIT], [installable], [m4_define([_LTDL_TYPE], [installable])]) LT_OPTION_DEFINE([LTDL_INIT], [convenience], [m4_define([_LTDL_TYPE], [convenience])]) clipper/m4/ltsugar.m4000644 000765 000000 00000010424 11767567425 014671 0ustar00ccbwheel000000 000000 # ltsugar.m4 -- libtool m4 base layer. -*-Autoconf-*- # # Copyright (C) 2004, 2005, 2007, 2008 Free Software Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 6 ltsugar.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTSUGAR_VERSION], [m4_if([0.1])]) # lt_join(SEP, ARG1, [ARG2...]) # ----------------------------- # Produce ARG1SEPARG2...SEPARGn, omitting [] arguments and their # associated separator. # Needed until we can rely on m4_join from Autoconf 2.62, since all earlier # versions in m4sugar had bugs. m4_define([lt_join], [m4_if([$#], [1], [], [$#], [2], [[$2]], [m4_if([$2], [], [], [[$2]_])$0([$1], m4_shift(m4_shift($@)))])]) m4_define([_lt_join], [m4_if([$#$2], [2], [], [m4_if([$2], [], [], [[$1$2]])$0([$1], m4_shift(m4_shift($@)))])]) # lt_car(LIST) # lt_cdr(LIST) # ------------ # Manipulate m4 lists. # These macros are necessary as long as will still need to support # Autoconf-2.59 which quotes differently. m4_define([lt_car], [[$1]]) m4_define([lt_cdr], [m4_if([$#], 0, [m4_fatal([$0: cannot be called without arguments])], [$#], 1, [], [m4_dquote(m4_shift($@))])]) m4_define([lt_unquote], $1) # lt_append(MACRO-NAME, STRING, [SEPARATOR]) # ------------------------------------------ # Redefine MACRO-NAME to hold its former content plus `SEPARATOR'`STRING'. # Note that neither SEPARATOR nor STRING are expanded; they are appended # to MACRO-NAME as is (leaving the expansion for when MACRO-NAME is invoked). # No SEPARATOR is output if MACRO-NAME was previously undefined (different # than defined and empty). # # This macro is needed until we can rely on Autoconf 2.62, since earlier # versions of m4sugar mistakenly expanded SEPARATOR but not STRING. m4_define([lt_append], [m4_define([$1], m4_ifdef([$1], [m4_defn([$1])[$3]])[$2])]) # lt_combine(SEP, PREFIX-LIST, INFIX, SUFFIX1, [SUFFIX2...]) # ---------------------------------------------------------- # Produce a SEP delimited list of all paired combinations of elements of # PREFIX-LIST with SUFFIX1 through SUFFIXn. Each element of the list # has the form PREFIXmINFIXSUFFIXn. # Needed until we can rely on m4_combine added in Autoconf 2.62. m4_define([lt_combine], [m4_if(m4_eval([$# > 3]), [1], [m4_pushdef([_Lt_sep], [m4_define([_Lt_sep], m4_defn([lt_car]))])]]dnl [[m4_foreach([_Lt_prefix], [$2], [m4_foreach([_Lt_suffix], ]m4_dquote(m4_dquote(m4_shift(m4_shift(m4_shift($@)))))[, [_Lt_sep([$1])[]m4_defn([_Lt_prefix])[$3]m4_defn([_Lt_suffix])])])])]) # lt_if_append_uniq(MACRO-NAME, VARNAME, [SEPARATOR], [UNIQ], [NOT-UNIQ]) # ----------------------------------------------------------------------- # Iff MACRO-NAME does not yet contain VARNAME, then append it (delimited # by SEPARATOR if supplied) and expand UNIQ, else NOT-UNIQ. m4_define([lt_if_append_uniq], [m4_ifdef([$1], [m4_if(m4_index([$3]m4_defn([$1])[$3], [$3$2$3]), [-1], [lt_append([$1], [$2], [$3])$4], [$5])], [lt_append([$1], [$2], [$3])$4])]) # lt_dict_add(DICT, KEY, VALUE) # ----------------------------- m4_define([lt_dict_add], [m4_define([$1($2)], [$3])]) # lt_dict_add_subkey(DICT, KEY, SUBKEY, VALUE) # -------------------------------------------- m4_define([lt_dict_add_subkey], [m4_define([$1($2:$3)], [$4])]) # lt_dict_fetch(DICT, KEY, [SUBKEY]) # ---------------------------------- m4_define([lt_dict_fetch], [m4_ifval([$3], m4_ifdef([$1($2:$3)], [m4_defn([$1($2:$3)])]), m4_ifdef([$1($2)], [m4_defn([$1($2)])]))]) # lt_if_dict_fetch(DICT, KEY, [SUBKEY], VALUE, IF-TRUE, [IF-FALSE]) # ----------------------------------------------------------------- m4_define([lt_if_dict_fetch], [m4_if(lt_dict_fetch([$1], [$2], [$3]), [$4], [$5], [$6])]) # lt_dict_filter(DICT, [SUBKEY], VALUE, [SEPARATOR], KEY, [...]) # -------------------------------------------------------------- m4_define([lt_dict_filter], [m4_if([$5], [], [], [lt_join(m4_quote(m4_default([$4], [[, ]])), lt_unquote(m4_split(m4_normalize(m4_foreach(_Lt_key, lt_car([m4_shiftn(4, $@)]), [lt_if_dict_fetch([$1], _Lt_key, [$2], [$3], [_Lt_key ])])))))])[]dnl ]) clipper/m4/ltversion.m4000644 000765 000000 00000001262 12057357010 015211 0ustar00ccbwheel000000 000000 # ltversion.m4 -- version numbers -*- Autoconf -*- # # Copyright (C) 2004 Free Software Foundation, Inc. # Written by Scott James Remnant, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # @configure_input@ # serial 3337 ltversion.m4 # This file is part of GNU Libtool m4_define([LT_PACKAGE_VERSION], [2.4.2]) m4_define([LT_PACKAGE_REVISION], [1.3337]) AC_DEFUN([LTVERSION_VERSION], [macro_version='2.4.2' macro_revision='1.3337' _LT_DECL(, macro_version, 0, [Which release of libtool.m4 was used?]) _LT_DECL(, macro_revision, 0) ]) clipper/m4/lt~obsolete.m4000644 000765 000000 00000013756 12057357010 015551 0ustar00ccbwheel000000 000000 # lt~obsolete.m4 -- aclocal satisfying obsolete definitions. -*-Autoconf-*- # # Copyright (C) 2004, 2005, 2007, 2009 Free Software Foundation, Inc. # Written by Scott James Remnant, 2004. # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 5 lt~obsolete.m4 # These exist entirely to fool aclocal when bootstrapping libtool. # # In the past libtool.m4 has provided macros via AC_DEFUN (or AU_DEFUN) # which have later been changed to m4_define as they aren't part of the # exported API, or moved to Autoconf or Automake where they belong. # # The trouble is, aclocal is a bit thick. It'll see the old AC_DEFUN # in /usr/share/aclocal/libtool.m4 and remember it, then when it sees us # using a macro with the same name in our local m4/libtool.m4 it'll # pull the old libtool.m4 in (it doesn't see our shiny new m4_define # and doesn't know about Autoconf macros at all.) # # So we provide this file, which has a silly filename so it's always # included after everything else. This provides aclocal with the # AC_DEFUNs it wants, but when m4 processes it, it doesn't do anything # because those macros already exist, or will be overwritten later. # We use AC_DEFUN over AU_DEFUN for compatibility with aclocal-1.6. # # Anytime we withdraw an AC_DEFUN or AU_DEFUN, remember to add it here. # Yes, that means every name once taken will need to remain here until # we give up compatibility with versions before 1.7, at which point # we need to keep only those names which we still refer to. # This is to help aclocal find these macros, as it can't see m4_define. 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mtzin.open_read( "my.mtz" ); // open new file clipper::Spacegroup spgr = mtzin.spacegroup(); clipper::Cell cell = mtzin.cell(); clipper::Resolution reso = mtzin.resolution(); clipper::HKL_info myhkl( spgr, cell, reso, true ); // init hkls clipper::HKL_data fphidata( myhkl ); mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" ); mtzin.close_read(); clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid clipper::Xmap mymap( spgr, cell, mygrid ); // define map mymap.fft_from( fphidata ); // generate map clipper::CCP4MAPfile mapout; mapout.open_write( "1.map" ); // write map mapout.export_xmap( mymap ); mapout.close_write(); } void c2() { clipper::CCP4MTZfile mtzin; mtzin.open_read( "my.mtz" ); // open new file clipper::Spacegroup spgr = mtzin.spacegroup(); clipper::Cell cell = mtzin.cell(); clipper::Resolution reso = mtzin.resolution(); clipper::HKL_sampling samp = mtzin.hkl_sampling(); clipper::HKL_data fphidata( spgr, cell, samp ); mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" ); mtzin.close_read(); clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid clipper::Xmap mymap( spgr, cell, mygrid ); // define map mymap.fft_from( fphidata ); // generate map clipper::CCP4MAPfile mapout; mapout.open_write( "2.map" ); // write map mapout.export_xmap( mymap ); mapout.close_write(); } void c3() { clipper::CCP4MTZfile mtzin; mtzin.open_read( "my.mtz" ); // open new file clipper::HKL_data fphidata; mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" ); mtzin.close_read(); clipper::Spacegroup spgr = fphidata.spacegroup(); clipper::Cell cell = fphidata.cell(); clipper::Resolution reso = fphidata.hkl_info().resolution(); clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid clipper::Xmap mymap( spgr, cell, mygrid ); // define map mymap.fft_from( fphidata ); // generate map clipper::CCP4MAPfile mapout; mapout.open_write( "3.map" ); // write map mapout.export_xmap( mymap ); mapout.close_write(); } int main() { clipper::data::HDcache.set_mode( clipper::ObjectCache::MINMEM ); std::cout << "1\n"; clipper::data::HDcache.debug(); c1(); std::cout << "2\n"; clipper::data::HDcache.debug(); c2(); std::cout << "3\n"; clipper::data::HDcache.debug(); c3(); std::cout << "4\n"; clipper::data::HDcache.debug(); } clipper/examples/ccad.cpp000644 000765 000000 00000012046 12057357010 015620 0ustar00ccbwheel000000 000000 // Clipper-cad utility. /* (C) 2000 Kevin Cowtan */ // This is more of a demo application than a serious version /* Documetation: This will read several mtz's and combine them into one. It will also flip reflections about reciprocal space, or generate an hkl list onto which data from files can be imported. It will do some spacegroup manipulations, but will not expand from a higher order symmetry to a lower at this point. (Later). The application is run by a very simple parser, with operations being performed in the order commands are entered. There is almost no error checking at this point. COMMANDS: cell Sets the base crystal cell. If this is omitted, it will be taken from the first inputfile. spacegroup Sets the base crystal spacegroup. If this is omitted, it will be taken from the first inputfile. resolution Set the resolution limit for import or generation of HKLs. makehkls Generates a list of HKLs to the current resolution limit. If this is omitted, the list will be read from the first inputfile. inputfile Open an mtz file for reading. import Import the mtz columns or column group given by to a hkl_data of type . can be one of: I_sigI, F_sigF, F_sigF_ano, F_phi, Phi_fom, ABCD, Flag is of the form: ///[,,...] or /// Automatic identification of column group types will be implemented in the future. move More or rename any hkl_data, dataset or crystal outputfile Write all the accumulated data to an output mtz file EXAMPLES: ./ccad << eof inputfile testfile.mtz import /unnamed_crystal1/native/[FP,SIGFP] F_sigF outputfile junk.mtz eof */ #include #include #include #include using namespace clipper; using namespace clipper::data32; int main() { Message::set_message_level(1); CSpacegroup spgr( "spgr" ); CCell cell( spgr, "cell" ); CResolution reso( cell, "reso" ); CHKL_info rfl( reso, "ccad" ); CCP4MTZfile mtzfile; bool have_file = false; bool make_hkls = false; String line = ""; // read and parse input lines while ( std::getline( std::cin, line ), !std::cin.eof() ) { std::vector tokens = line.split(" "); // set cell if ( tokens[0] == "cell" ) { cell.init( Cell( Cell_descr( tokens[1].f(), tokens[2].f(), tokens[3].f(), tokens[4].f(), tokens[5].f(), tokens[6].f() ) ) ); } // set spacegroup if ( tokens[0] == "spacegroup" ) { spgr.init( Spacegroup( Spgr_descr( tokens[1] ) ) ); } // set resolution if ( tokens[0] == "resolution" ) { reso.init( Resolution( ftype(tokens[1].f()) ) ); } // generate hkls if ( tokens[0] == "makehkls" ) { make_hkls = true; } // new input file if ( tokens[0] == "inputfile" ) { if ( have_file ) { mtzfile.close_read(); // close old file } else { mtzfile.open_read( tokens[1] ); // open new file if ( spgr.is_null() ) spgr.init( mtzfile.spacegroup() ); if ( cell.is_null() ) cell.init( mtzfile.cell() ); if ( reso.is_null() ) reso.init( mtzfile.resolution() ); mtzfile.import_hkl_info( rfl, make_hkls ); // read hkls have_file = true; } } // import a column list else if ( tokens[0] == "import" ) { if ( !have_file ) exit(1); // read the data into a known hkl_data type Container* hkldata; if ( tokens[2] == "I_sigI" ) hkldata = new CHKL_data( rfl ); else if ( tokens[2] == "F_sigF" ) hkldata = new CHKL_data( rfl ); else if (tokens[2]=="F_sigF_ano") hkldata = new CHKL_data( rfl ); else if ( tokens[2] == "F_phi" ) hkldata = new CHKL_data( rfl ); else if ( tokens[2] == "Phi_fom") hkldata = new CHKL_data( rfl ); else if ( tokens[2] == "ABCD" ) hkldata = new CHKL_data( rfl ); else if ( tokens[2] == "Flag" ) hkldata = new CHKL_data( rfl ); hkldata->set_destroyed_with_parent(); mtzfile.import_chkl_data( *hkldata, tokens[1] ); } // move stuff about the tree else if ( tokens[0] == "move" ) { rfl.find_path_ptr( tokens[1] )->move( tokens[2] ); } // write the data else if ( tokens[0] == "outputfile" ) { if ( have_file ) mtzfile.close_read(); // close old file mtzfile.open_write( tokens[1] ); mtzfile.export_hkl_info( rfl ); // search over crystals, datasets, and lists for ( int i = 0; i < rfl.num_children(); i++ ) for ( int j = 0; j < rfl.child(i).num_children(); j++ ) for ( int k = 0; k < rfl.child(i).child(j).num_children(); k++ ) mtzfile.export_chkl_data( rfl.child(i).child(j).child(k), rfl.child(i).child(j).child(k).path() ); mtzfile.close_write(); } for (int i=0; i #include #include //#include #include using namespace clipper; int main() { const char* hallsymbols[] = { // the 530 tabulated settings "P 1", "-P 1", "P 2y", "P 2", "P 2x", "P 2yb", "P 2c", "P 2xa", "C 2y", "A 2y", "I 2y", "A 2", "B 2", "I 2", "B 2x", "C 2x", "I 2x", "P -2y", "P -2", "P -2x", "P -2yc", "P -2yac", "P -2ya", "P -2a", "P -2ab", "P -2b", "P -2xb", "P -2xbc", "P -2xc", "C -2y", "A -2y", "I -2y", "A -2", "B -2", "I -2", "B -2x", "C -2x", "I -2x", "C -2yc", "A -2yac", "I -2ya", "A -2ya", "C -2ybc", "I -2yc", "A -2a", "B -2bc", "I -2b", "B -2b", "A -2ac", "I -2a", "B -2xb", "C -2xbc", "I -2xc", "C -2xc", "B -2xbc", "I -2xb", "-P 2y", "-P 2", "-P 2x", "-P 2yb", "-P 2c", "-P 2xa", "-C 2y", 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-2ab 2ab", "P -2 2ac", "P -2 -2bc", "P -2ab -2", "P 2 -2ab", "P -2bc 2", "P -2ac -2ac", "P 2c -2n", "P 2c -2ab", "P -2bc 2a", "P -2n 2a", "P -2n -2ac", "P -2ac -2n", "P 2 -2n", "P -2n 2", "P -2n -2n", "C 2 -2", "A -2 2", "B -2 -2", "C 2c -2", "C 2c -2c", "A -2a 2a", "A -2 2a", "B -2 -2b", "B -2b -2", "C 2 -2c", "A -2a 2", "B -2b -2b", "A 2 -2", "B 2 -2", "B -2 2", "C -2 2", "C -2 -2", "A -2 -2", "A 2 -2c", "B 2 -2c", "B -2c 2", "C -2b 2", "C -2b -2b", "A -2c -2c", "A 2 -2a", "B 2 -2b", "B -2b 2", "C -2c 2", "C -2c -2c", "A -2a -2a", "A 2 -2ac", "B 2 -2bc", "B -2bc 2", "C -2bc 2", "C -2bc -2bc", "A -2ac -2ac", "F 2 -2", "F -2 2", "F -2 -2", "F 2 -2d", "F -2d 2", "F -2d -2d", "I 2 -2", "I -2 2", "I -2 -2", "I 2 -2c", "I -2a 2", "I -2b -2b", "I 2 -2a", "I 2 -2b", "I -2b 2", "I -2c 2", "I -2c -2c", "I -2a -2a", "-P 2 2", "P 2 2 -1n", "-P 2ab 2bc", "-P 2 2c", "-P 2a 2", "-P 2b 2b", "P 2 2 -1ab", "-P 2ab 2b", "P 2 2 -1bc", "-P 2b 2bc", "P 2 2 -1ac", "-P 2a 2c", "-P 2a 2a", "-P 2b 2", "-P 2 2b", "-P 2c 2c", "-P 2c 2", "-P 2 2a", "-P 2a 2bc", "-P 2b 2n", "-P 2n 2b", "-P 2ab 2c", "-P 2ab 2n", "-P 2n 2bc", "-P 2ac 2", "-P 2bc 2bc", "-P 2ab 2ab", "-P 2 2ac", "-P 2 2bc", "-P 2ab 2", "-P 2a 2ac", "-P 2b 2c", "-P 2a 2b", "-P 2ac 2c", "-P 2bc 2b", "-P 2b 2ab", "-P 2 2ab", "-P 2bc 2", "-P 2ac 2ac", "-P 2ab 2ac", "-P 2ac 2bc", "-P 2bc 2ab", "-P 2c 2b", "-P 2c 2ac", "-P 2ac 2a", "-P 2b 2a", "-P 2a 2ab", "-P 2bc 2c", "-P 2 2n", "-P 2n 2", "-P 2n 2n", "P 2 2ab -1ab", "-P 2ab 2a", "P 2bc 2 -1bc", "-P 2c 2bc", "P 2ac 2ac -1ac", "-P 2c 2a", "-P 2n 2ab", "-P 2n 2c", "-P 2a 2n", "-P 2bc 2n", "-P 2ac 2b", "-P 2b 2ac", "-P 2ac 2ab", "-P 2bc 2ac", "-P 2ac 2n", "-P 2bc 2a", "-P 2c 2ab", "-P 2n 2ac", "-P 2n 2a", "-P 2c 2n", "-C 2c 2", "-C 2c 2c", "-A 2a 2a", "-A 2 2a", "-B 2 2b", "-B 2b 2", "-C 2bc 2", "-C 2bc 2bc", "-A 2ac 2ac", "-A 2 2ac", "-B 2 2bc", "-B 2bc 2", "-C 2 2", "-A 2 2", "-B 2 2", "-C 2 2c", "-A 2a 2", "-B 2b 2b", "-C 2b 2", "-C 2b 2b", "-A 2c 2c", "-A 2 2c", "-B 2 2c", "-B 2c 2", "C 2 2 -1bc", "-C 2b 2bc", "C 2 2 -1bc", "-C 2b 2c", "A 2 2 -1ac", "-A 2a 2c", "A 2 2 -1ac", "-A 2ac 2c", "B 2 2 -1bc", "-B 2bc 2b", "B 2 2 -1bc", "-B 2b 2bc", "-F 2 2", "F 2 2 -1d", "-F 2uv 2vw", "-I 2 2", "-I 2 2c", "-I 2a 2", "-I 2b 2b", "-I 2b 2c", "-I 2a 2b", "-I 2b 2", "-I 2a 2a", "-I 2c 2c", "-I 2 2b", "-I 2 2a", "-I 2c 2", "P 4", "P 4w", "P 4c", "P 4cw", "I 4", "I 4bw", "P -4", "I -4", "-P 4", "-P 4c", "P 4ab -1ab", "-P 4a", "P 4n -1n", "-P 4bc", "-I 4", "I 4bw -1bw", "-I 4ad", "P 4 2", "P 4ab 2ab", "P 4w 2c", "P 4abw 2nw", "P 4c 2", "P 4n 2n", "P 4cw 2c", "P 4nw 2abw", "I 4 2", "I 4bw 2bw", "P 4 -2", "P 4 -2ab", "P 4c -2c", "P 4n -2n", "P 4 -2c", "P 4 -2n", "P 4c -2", "P 4c -2ab", "I 4 -2", "I 4 -2c", "I 4bw -2", "I 4bw -2c", "P -4 2", "P -4 2c", "P -4 2ab", "P -4 2n", "P -4 -2", "P -4 -2c", "P -4 -2ab", "P -4 -2n", "I -4 -2", "I -4 -2c", "I -4 2", "I -4 2bw", "-P 4 2", "-P 4 2c", "P 4 2 -1ab", "-P 4a 2b", "P 4 2 -1n", "-P 4a 2bc", "-P 4 2ab", "-P 4 2n", "P 4ab 2ab -1ab", "-P 4a 2a", "P 4ab 2n -1ab", "-P 4a 2ac", "-P 4c 2", "-P 4c 2c", "P 4n 2c -1n", "-P 4ac 2b", "P 4n 2 -1n", "-P 4ac 2bc", "-P 4c 2ab", "-P 4n 2n", "P 4n 2n -1n", "-P 4ac 2a", "P 4n 2ab -1n", "-P 4ac 2ac", "-I 4 2", "-I 4 2c", "I 4bw 2bw -1bw", "-I 4bd 2", "I 4bw 2aw -1bw", "-I 4bd 2c", "P 3", "P 31", "P 32", "R 3", "P 3*", "-P 3", "-R 3", "-P 3*", "P 3 2", "P 3 2\"", "P 31 2c (0 0 1)", "P 31 2\"", "P 32 2c (0 0 -1)", "P 32 2\"", "R 3 2\"", "P 3* 2", "P 3 -2\"", "P 3 -2", "P 3 -2\"c", "P 3 -2c", "R 3 -2\"", "P 3* -2", "R 3 -2\"c", "P 3* -2n", "-P 3 2", "-P 3 2c", "-P 3 2\"", "-P 3 2\"c", "-R 3 2\"", "-P 3* 2", "-R 3 2\"c", "-P 3* 2n", "P 6", "P 61", "P 65", "P 62", "P 64", "P 6c", "P -6", "-P 6", "-P 6c", "P 6 2", "P 61 2 (0 0 -1)", "P 65 2 (0 0 1)", "P 62 2c (0 0 1)", "P 64 2c (0 0 -1)", "P 6c 2c", "P 6 -2", "P 6 -2c", "P 6c -2", "P 6c -2c", "P -6 2", "P -6c 2", "P -6 -2", "P -6c -2c", "-P 6 2", "-P 6 2c", "-P 6c 2", "-P 6c 2c", "P 2 2 3", "F 2 2 3", "I 2 2 3", "P 2ac 2ab 3", "I 2b 2c 3", "-P 2 2 3", "P 2 2 3 -1n", "-P 2ab 2bc 3", "-F 2 2 3", "F 2 2 3 -1d", "-F 2uv 2vw 3", "-I 2 2 3", "-P 2ac 2ab 3", "-I 2b 2c 3", "P 4 2 3", "P 4n 2 3", "F 4 2 3", "F 4d 2 3", "I 4 2 3", "P 4acd 2ab 3", "P 4bd 2ab 3", "I 4bd 2c 3", "P -4 2 3", "F -4 2 3", "I -4 2 3", "P -4n 2 3", "F -4c 2 3", "I -4bd 2c 3", "-P 4 2 3", "P 4 2 3 -1n", "-P 4a 2bc 3", "-P 4n 2 3", "P 4n 2 3 -1n", "-P 4bc 2bc 3", "-F 4 2 3", "-F 4c 2 3", "F 4d 2 3 -1d", "-F 4vw 2vw 3", "F 4d 2 3 -1cd", "-F 4cvw 2vw 3", "-I 4 2 3", "-I 4bd 2c 3", // the 51 pathological point groups "-P 1", "-P 2", "-P 2y", "-P 2x", "-P 2\"", "-P 2y\"", "-P 2x\"", "-P 2'", "-P 2y'", "-P 2x'", "-P 2 2", "-P 2 2\"", "-P 2 2\"(y,z,x)", "-P 2 2\"(z,x,y)", "-P 3", "-P 3 (y,z,x)", "-P 3 (z,x,y)", "-P 3 (-x,y,z)", "-P 3 (y,z,-x)", "-P 3 (z,-x,y)", "-P 3*", "-P 3* (-x,y,z)", "-P 3* (x,-y,z)", "-P 3* (x,y,-z)", "-P 3 2", "-P 3 2 (y,z,x)", "-P 3 2 (z,x,y)", "-P 3* 2", "-P 3* 2 (-x,y,z)", "-P 3* 2 (x,-y,z)", "-P 3* 2 (-x,-y,z)", "-P 3 2\"", "-P 3 2\"(z,x,y)", "-P 3 2\"(y,z,x)", "-P 3 2\"(-x,y,z)", "-P 3 2\"(z,-x,y)", "-P 3 2\"(y,z,-x)", "-P 4", "-P 4 (y,z,x)", "-P 4 (z,x,y)", "-P 4 2", "-P 4 2 (y,z,x)", "-P 4 2 (z,x,y)", "-P 6", "-P 6 (y,z,x)", "-P 6 (z,x,y)", "-P 6 2", "-P 6 2 (y,z,x)", "-P 6 2 (z,x,y)", "-P 2 2 3", "-P 4 2 3", }; // check cells Cell c( Cell_descr( 11, 12, 13, 70, 80, 90 ) ); std::cout << c.format() << "\n" << CCTBX::cell(CCTBX::cell(c)).format() << "\n"; // check hkls HKL hkl( 3, 4, 5 ); std::cout << hkl.format() << "\t" << CCTBX::hkl(CCTBX::Hkl(hkl)).format() << "\n"; std::cout << hkl.format() << "\t" << CCTBX::Hkl(CCTBX::hkl(hkl)).format() << "\n"; // test fft in each spacegroup Cell cellc( Cell_descr( 37, 37, 37 ) ); Cell cellha( Cell_descr( 37, 37, 37, 120, 90, 90 ) ); Cell cellhb( Cell_descr( 37, 37, 37, 90, 120, 90 ) ); Cell cellhc( Cell_descr( 37, 37, 37, 90, 90, 120 ) ); Cell cellha1( Cell_descr( 37, 37, 37, 60, 90, 90 ) ); Cell cellhb1( Cell_descr( 37, 37, 37, 90, 60, 90 ) ); Cell cellhc1( Cell_descr( 37, 37, 37, 90, 90, 60 ) ); Cell cell; for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) { // get spacegroup String symbol = hallsymbols[s]; cctbx::sgtbx::SpaceGroup sgops(hallsymbols[s]); Spacegroup s1( Spgr_descr( symbol, Spgr_descr::Hall ) ); Spacegroup s2 = CCTBX::spacegroup( sgops ); Spacegroup s3 = CCTBX::spacegroup( CCTBX::spacegroup( s2 ) ); // identify trigonal/hexagonal groups cell = cellc; for ( int sym = 1; sym < s1.num_symops(); sym++ ) { if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == -1 ) || ( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == -1 ) ) cell = cellha; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == -1 ) || ( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == -1 ) ) cell = cellhb; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == -1 ) || ( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == -1 ) ) cell = cellhc; if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == 1 ) || ( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == 1 ) ) cell = cellha1; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == 1 ) || ( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == 1 ) ) cell = cellhb1; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == 1 ) || ( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == 1 ) ) cell = cellhc1; } // build model Atom_list atoms; Atom atom = Atom::null(); atom.set_occupancy( 1.0 ); atom.set_u_iso( 0.5 ); atom.set_element( "C" ); atom.set_coord_orth( Coord_orth( 12, 8, 5 ) ); atoms.push_back( atom ); atom.set_element( "N" ); atom.set_coord_orth( Coord_orth( 11, 6, 4 ) ); atoms.push_back( atom ); atom.set_element( "O" ); atom.set_coord_orth( Coord_orth( 13, 5, 4 ) ); atoms.push_back( atom ); /* // build mmdb MMDB mmdb( s1, cell ); clipper::NDBModel model; clipper::NDBChain chain; clipper::NDBResidue residue; clipper::NDBAtom atom; model.set_id("A"); chain.set_id("A"); residue.set_type("GLY"); atom = clipper::NDBAtom::null(); atom.set_occupancy(1.0); atom.set_u_iso(0.5); clipper::DBModel m1 = mmdb.add_model( model ); clipper::DBChain c1 = m1.add_chain( chain ); clipper::DBResidue r1 = c1.add_residue( residue ); atom.set_element( "C" ); atom.set_coord_orth( Coord_orth( 12, 8, 5 ) ); r1.add_atom( atom ); atom.set_element( "N" ); atom.set_coord_orth( Coord_orth( 11, 6, 4 ) ); r1.add_atom( atom ); atom.set_element( "O" ); atom.set_coord_orth( Coord_orth( 13, 5, 4 ) ); r1.add_atom( atom ); mmdb.finalise_edit(); clipper::DBAtom_selection atoms = mmdb.select_atoms_serial( 0, 0 ); */ // calc structure factors by slow fft HKL_info hkl_info( s1, cell, Resolution( 3.0 ), true ); HKL_data f_phi1( hkl_info ); HKL_data f_phi2( hkl_info ); SFcalc_iso_sum( f_phi1, atoms ); SFcalc_iso_fft( f_phi2, atoms ); Grid_sampling grid( s1, cell, Resolution( 3.0 ) ); Xmap xmap( s1, cell, grid ); FFTmap fftmap( s1, cell, grid ); xmap.fft_from( f_phi2, Xmap_base::Normal ); xmap.fft_to( f_phi2, Xmap_base::Sparse ); fftmap.fft_rfl_to_map( f_phi2, xmap ); xmap.fft_to( f_phi2, Xmap_base::Normal ); xmap.fft_from( f_phi2, Xmap_base::Sparse ); fftmap.fft_map_to_rfl( xmap, f_phi2 ); int nerr = 0; for (int h=-2; h<=2; h++) for (int k=-2; k<=2; k++) for (int l=-2; l<=2; l++) { HKL rfl(h,k,l); if ( !HKL_class( s1, rfl ).sys_abs() ) if ( std::abs( std::complex(fftmap.get_recip_data(rfl) ) - std::complex(f_phi2[rfl]) ) > 1.0e-3 ) { nerr++; std::cout << rfl.format() << "\t: " << fftmap.get_recip_data(rfl).f() << "\t" << fftmap.get_recip_data(rfl).phi() << "\t: " << f_phi2[rfl].f() << "\t" << f_phi2[rfl].phi() << "\t" << f_phi2[rfl].missing() << ":" << HKL_class( s1, rfl ).sys_abs() << "\n"; } if ( HKL_class( s1, rfl ).sys_abs() != f_phi2[rfl].missing() ) { nerr++; int sym; bool friedel; int ih = hkl_info.index_of( hkl_info.find_sym( rfl, sym, friedel) ); std::cout << rfl.format() << ih << " " << sym << " " << friedel << "\t" << hkl_info.hkl_of( ih ).format() << "\t" << f_phi2[rfl].missing() << ":" << HKL_class( s1, rfl ).sys_abs() << "\n"; } } HKL_info::HKL_reference_index ih; float tol = 0.002 * f_phi1[ HKL( 0, 0, 0 ) ].f(); for ( ih = hkl_info.first(); !ih.last(); ih.next() ) if ( std::abs( std::complex(f_phi1[ih]) - std::complex(f_phi2[ih]) ) > tol ) { nerr++; std::cout << ih.hkl().format() << "\t: " << f_phi1[ih].f() << "\t" << f_phi1[ih].phi() << "\t: " << f_phi2[ih].f() << "\t" << f_phi2[ih].phi() << "\n"; } // diagnostics if ( s1.hash() != s2.hash() || s1.hash() != s3.hash() || nerr > 1 ) std::cout << "Fail "; else std::cout << "OK "; String name = symbol + " "; std::cout << name.substr(0,17) << cell.alpha_deg() << " " << cell.beta_deg() << " " << cell.gamma_deg() << "\t" << s1.asu_max().format() << " " << nerr << "\n"; } } clipper/examples/ciftophs.cpp000644 000765 000000 00000001244 11766652736 016566 0ustar00ccbwheel000000 000000 // Clipper test application /* (C) 2003 Kevin Cowtan */ #include #include #include using clipper::data32::F_sigF; int main(int argc, char** argv) { clipper::CIFfile ciffile; clipper::PHSfile phsfile; // make data objects clipper::HKL_info wrk_hkl; clipper::HKL_data wrk_fo( wrk_hkl ); // read data ciffile.open_read( argv[1] ); ciffile.import_hkl_info( wrk_hkl ); ciffile.import_hkl_data( wrk_fo ); ciffile.close_read(); // write data phsfile.open_write( argv[2] ); phsfile.export_hkl_info( wrk_hkl ); phsfile.import_hkl_data( wrk_fo ); phsfile.close_read(); } clipper/examples/cmaplocal.cpp000644 000765 000000 00000004340 12057357010 016657 0ustar00ccbwheel000000 000000 // Clipper app to calc local map moments /* Copyright 2003-2004 Kevin Cowtan & University of York all rights reserved */ #include #include #include #include int main( int argc, char** argv ) { CCP4Program prog( "cmaplocal", "0.1", "$Date: 2004/05/01" ); // defaults clipper::String ipfile = "NONE"; clipper::String opfile1 = "NONE"; clipper::String opfile2 = "NONE"; double statsrad = -1.0; // command input CCP4CommandInput args( argc, argv, true ); int arg = 0; while ( ++arg < args.size() ) { if ( args[arg] == "-mapin" ) { if ( ++arg < args.size() ) ipfile = args[arg]; } else if ( args[arg] == "-mapout-1" ) { if ( ++arg < args.size() ) opfile1 = args[arg]; } else if ( args[arg] == "-mapout-2" ) { if ( ++arg < args.size() ) opfile2 = args[arg]; } else if ( args[arg] == "-radius" ) { if ( ++arg < args.size() ) statsrad = clipper::String(args[arg]).f(); } else { std::cout << "Unrecognized:\t" << args[arg] << "\n"; args.clear(); } } if ( args.size() <= 1 ) { std::cout << "Usage: cmaplocal\n\t-mapin \n\t-mapout-1 \n\t-mapout-2 \n\t-radius \n"; exit(1); } clipper::CCP4MAPfile file; clipper::Xmap xmap; file.open_read( ipfile ); file.import_xmap( xmap ); file.close_read(); // make squared map clipper::Xmap lmom1( xmap ); clipper::Xmap lmom2( xmap ); for ( clipper::Xmap::Map_reference_index ix = lmom2.first(); !ix.last(); ix.next() ) lmom2[ix] = clipper::Util::sqr( lmom2[ix] ); // now calculate local mom1, local mom1 squared clipper::MapFilterFn_step fn( statsrad ); clipper::MapFilter_fft fltr( fn, 1.0, clipper::MapFilter_fft::Relative ); fltr( lmom1, lmom1 ); fltr( lmom2, lmom2 ); // calculate std deviation for ( clipper::Xmap::Map_reference_index ix = lmom1.first(); !ix.last(); ix.next() ) lmom2[ix] = sqrt( lmom2[ix] - clipper::Util::sqr( lmom1[ix] ) ); // output map file.open_write( opfile1 ); file.export_xmap( lmom1 ); file.close_write(); file.open_write( opfile2 ); file.export_xmap( lmom2 ); file.close_write(); } clipper/examples/cns2mtz.cpp000644 000765 000000 00000036635 11766652736 016363 0ustar00ccbwheel000000 000000 // clipper CNS->MTZ utility /* (C) 2007 Kevin Cowtan */ #include #include #include #include #include "cns2mtz.h" int main( int argc, char** argv ) { CCP4Program prog( "cns2mtz", "0.2", "$Date: 2004/14/01" ); // defaults clipper::String title; clipper::String ipfile = "NONE"; clipper::String opfile = "NONE"; clipper::String ccell = "NONE"; clipper::String cspgr = "NONE"; clipper::String ipfilepdb = "NONE"; bool complete = true; int verbose = 0; // command input CCP4CommandInput args( argc, argv, true ); int arg = 0; while ( ++arg < args.size() ) { if ( args[arg] == "-title" ) { if ( ++arg < args.size() ) title = args[arg]; } else if ( args[arg] == "-cnsin" ) { if ( ++arg < args.size() ) ipfile = args[arg]; } else if ( args[arg] == "-mtzout" ) { if ( ++arg < args.size() ) opfile = args[arg]; } else if ( args[arg] == "-cell" ) { if ( ++arg < args.size() ) ccell = args[arg]; } else if ( args[arg] == "-spacegroup" ) { if ( ++arg < args.size() ) cspgr = args[arg]; } else if ( args[arg] == "-pdbin" ) { if ( ++arg < args.size() ) ipfilepdb = args[arg]; } else if ( args[arg] == "-no-complete" ) { complete = false; } else if ( args[arg] == "-verbose" ) { if ( ++arg < args.size() ) verbose = clipper::String(args[arg]).i(); } else { std::cout << "Unrecognized:\t" << args[arg] << "\n"; args.clear(); } } if ( args.size() <= 1 ) { std::cout << "Usage: cns2mtz\n\t-cnsin [COMPULSORY]\n\t-mtzout \n\t-cell a,b,c,a,b,g\n\t-spacegroup \n\t-pdbin \n\t-no-complete\nConvert CNS reflection file to MTZ.\nCell and spacegroup may be specified directly or by providing a PDB file.\n"; exit(1); } if ( ipfilepdb == "NONE" && ccell == "NONE" ) { std::cout << "Missing cell."; exit(1); } if ( ipfilepdb == "NONE" && cspgr == "NONE" ) { std::cout << "Missing spacegroup."; exit(1); } // set defaults if ( opfile == "NONE" ) opfile = ipfile + ".mtz"; // set crystal info clipper::Cell cell; clipper::Spacegroup spgr; clipper::Resolution reso; if ( ipfilepdb != "NONE" ) { clipper::MMDBManager mmdb; mmdb.ReadCoorFile( (char*)ipfilepdb.c_str() ); spgr = mmdb.spacegroup(); cell = mmdb.cell(); } else { double cd[] = { 100.0, 100.0, 100.0, 90.0, 90.0, 90.0 }; std::vector cellx = ccell.split( ", " ); for ( int i = 0; i < cellx.size(); i++ ) cd[i] = cellx[i].f(); clipper::Cell_descr celld( cd[0], cd[1], cd[2], cd[3], cd[4], cd[5] ); clipper::Spgr_descr spgrd( cspgr ); cell = clipper::Cell( celld ); spgr = clipper::Spacegroup( spgrd ); } // read input file std::vector words; std::ifstream file( ipfile.c_str() ); int lvl = 0; std::string word; while ( file.good() ) { char c; file.get( c ); if ( c == '{' ) lvl++; if ( lvl == 0 ) { if ( isspace(c) || c == '=' ) { if ( word.length() != 0 ) { words.push_back( word ); word = ""; } } else { word = word + c; } } if ( c == '}' ) lvl--; } file.close(); // file info int nref = 0; bool anom = false; std::vector cols, typs; std::vector > > grps; cols.push_back( "H" ); cols.push_back( "K" ); cols.push_back( "L" ); typs.push_back( "H" ); typs.push_back( "H" ); typs.push_back( "H" ); std::vector vals; // loop over words int pos = 0; // header section while ( pos < words.size() ) { if ( words[pos].substr(0,4) == "NREF" ) { if ( ++pos < words.size() ) nref = clipper::String(words[pos]).i(); } else if ( words[pos].substr(0,4) == "ANOM" ) { if ( ++pos < words.size() ) anom = ( words[pos][0] == 'T' ); } else if ( words[pos].substr(0,4) == "HERM" ) { if ( ++pos < words.size() ) anom = ( words[pos][0] == 'F' ); } else if ( words[pos].substr(0,4) == "DECL" ) { // COLUMN DECLARATIONS ++pos; std::string col, dom, typ; while ( pos < words.size() ) { if ( words[pos] == "END" ) { if ( dom.substr(0,4) == "RECI" ) { if ( typ.substr(0,4) == "INTE" ) { cols.push_back( col ); typs.push_back( "I" ); } else if ( typ.substr(0,4) == "REAL" ) { cols.push_back( col ); typs.push_back( "R" ); } else if ( typ.substr(0,4) == "COMP" ) { cols.push_back( col ); typs.push_back( "F" ); cols.push_back( col+".phase" ); typs.push_back( "P" ); } } break; } else if ( words[pos].substr(0,4) == "NAME" ) { if ( ++pos < words.size() ) col = words[pos]; } else if ( words[pos].substr(0,4) == "DOMA" ) { if ( ++pos < words.size() ) dom = words[pos]; } else if ( words[pos].substr(0,4) == "TYPE" ) { if ( ++pos < words.size() ) typ = words[pos]; } ++pos; } } else if ( words[pos].substr(0,4) == "GROU" ) { // GROUP DECLARATIONS ++pos; std::string gtyp; std::vector gcol; while ( pos < words.size() ) { if ( words[pos] == "END" ) { grps.push_back( std::pair >( gtyp, gcol ) ); break; } else if ( words[pos].substr(0,4) == "TYPE" ) { if ( ++pos < words.size() ) gtyp = words[pos]; } else if ( words[pos].substr(0,4) == "OBJE" ) { if ( ++pos < words.size() ) gcol.push_back( words[pos] ); } ++pos; } } else { if ( words[pos].find_first_not_of("0123456789.-") == std::string::npos ) { vals.push_back( clipper::String(words[pos]).f() ); } } ++pos; } // Now do group assignments char hls[][2] = {"A","B","C","D"}; for ( int g = 0; g < grps.size(); g++ ) { if ( grps[g].first == "HL" ) { for ( int c = 0; c < grps[g].second.size(); c++ ) { for ( int i = 0; i < cols.size(); i++ ) { if ( cols[i] == grps[g].second[c] ) typs[i] = std::string(hls[c]); } } } } // column assignment heuristics int ncol = cols.size(); for ( int i = 3; i < ncol; i++ ) { if ( typs[i] == "R" ) { if ( cols[i].find("SIG") != std::string::npos ) typs[i] = "Q"; else if ( cols[i].find("FOM") != std::string::npos ) typs[i] = "W"; else if ( toupper( cols[i][0] ) == 'F' ) typs[i] = "F"; else if ( toupper( cols[i][0] ) == 'E' ) typs[i] = "E"; else if ( toupper( cols[i][0] ) == 'I' ) typs[i] = "J"; else if ( toupper( cols[i][0] ) == 'P' ) typs[i] = "P"; else if ( toupper( cols[i][0] ) == 'S' ) typs[i] = "Q"; else if ( toupper( cols[i][0] ) == 'W' ) typs[i] = "W"; else if ( toupper( cols[i][0] ) == 'M' ) typs[i] = "W"; } } // post-assignment diagnostics std::cout << std::endl << "Columns found:" << std::endl; for ( int i = 0; i < cols.size(); i++ ) { std::cout << i << " " << cols[i] << " " << typs[i] << "\n"; } std::cout << std::endl; // check data length if ( ncol*nref != vals.size() ) { std::cout << "Error: data length does not match number of reflections.\n"; exit(1); } // get reflections std::set hkl_set; for ( int i = 0; i < nref; i++ ) { clipper::HKL hkl( Util::intr(vals[i*ncol ]), Util::intr(vals[i*ncol+1]), Util::intr(vals[i*ncol+2]) ); clipper::HKL asu( 0, 0, 0 ); for ( int s = 0; s < spgr.num_primops(); s++ ) { asu = hkl.transform( spgr.symop(s) ); if ( spgr.recip_asu( asu ) ) break; asu = -asu; if ( spgr.recip_asu( asu ) ) break; } hkl_set.insert( asu ); } std::vector hkl_list( hkl_set.begin(), hkl_set.end() ); // get resolution double smax = 0.0; for ( int i = 0; i < hkl_list.size(); i++ ) { double s = hkl_list[i].invresolsq( cell ); if ( s > smax ) smax = s; } reso = clipper::Resolution( 1.0/sqrt(smax) ); // prepare data arrays clipper::HKL_info hkls( spgr, cell, reso ); if ( complete ) hkls.generate_hkl_list(); else hkls.add_hkl_list( hkl_list ); std::vector > datai; std::vector > dataf; std::vector > datae; std::vector > datasig; std::vector > dataphi; std::vector > datafom; std::vector > dataabcd; std::vector > dataflag; std::vector > dataiano; std::vector > datafano; std::vector > datasigiano; std::vector > datasigfano; clipper::HKL_data datafree(hkls); // fill data arrays and export clipper::CCP4MTZfile mtzout; mtzout.open_write( opfile ); mtzout.export_hkl_info( hkls ); // loop over the columns bool friedel; int isym; for ( int col = 3; col < ncol; col++ ) { // I or Iano if ( typs[col] == "J" ) { if ( !anom ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataI dat( vals[ref*ncol+col] ); data.set_data( hkl, dat ); } datai.push_back( data ); mtzout.export_hkl_data( datai.back(), "/*/*/["+cols[col]+"]" ); } else { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); clipper::HKL hkl1 = hkls.find_sym( hkl, isym, friedel ); int index = hkls.index_of( hkl1 ); float v = vals[ref*ncol+col]; if ( friedel ) data[index] = dataIano( data[index].I_pl(), v ); else data[index] = dataIano( v, data[index].I_mi() ); } dataiano.push_back( data ); mtzout.export_hkl_data( dataiano.back(), "/*/*/["+cols[col]+"+,"+cols[col]+"-]" ); } } // F or Fano if ( typs[col] == "F" ) { if ( !anom ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataF dat( vals[ref*ncol+col] ); data.set_data( hkl, dat ); } dataf.push_back( data ); mtzout.export_hkl_data( dataf.back(), "/*/*/["+cols[col]+"]" ); } else { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); clipper::HKL hkl1 = hkls.find_sym( hkl, isym, friedel ); int index = hkls.index_of( hkl1 ); float v = vals[ref*ncol+col]; if ( friedel ) data[index] = dataFano( data[index].F_pl(), v ); else data[index] = dataFano( v, data[index].F_mi() ); } datafano.push_back( data ); mtzout.export_hkl_data( datafano.back(), "/*/*/["+cols[col]+"+,"+cols[col]+"-]" ); } } // sigF or sigFano if ( typs[col] == "Q" ) { if ( !anom ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataSig dat( vals[ref*ncol+col] ); data.set_data( hkl, dat ); } datasig.push_back( data ); mtzout.export_hkl_data( datasig.back(), "/*/*/["+cols[col]+"]" ); } else { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); clipper::HKL hkl1 = hkls.find_sym( hkl, isym, friedel ); int index = hkls.index_of( hkl1 ); float v = vals[ref*ncol+col]; if ( friedel ) data[index] = dataSigFano( data[index].sigF_pl(), v ); else data[index] = dataSigFano( v, data[index].sigF_mi() ); } datasigfano.push_back( data ); mtzout.export_hkl_data( datasigfano.back(), "/*/*/["+cols[col]+"+,"+cols[col]+"-]" ); } } // Phase if ( typs[col] == "P" ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataPhi dat( Util::d2rad(vals[ref*ncol+col]) ); data.set_data( hkl, dat ); } dataphi.push_back( data ); mtzout.export_hkl_data( dataphi.back(), "/*/*/["+cols[col]+"]" ); } // FOM if ( typs[col] == "W" ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataFom dat( vals[ref*ncol+col] ); data.set_data( hkl, dat ); } datafom.push_back( data ); mtzout.export_hkl_data( datafom.back(), "/*/*/["+cols[col]+"]" ); } // Flag if ( typs[col] == "I" ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataFlag dat( Util::intr(vals[ref*ncol+col]) ); data.set_data( hkl, dat ); } dataflag.push_back( data ); mtzout.export_hkl_data( dataflag.back(), "/*/*/["+cols[col]+"]" ); } // HL coeffs if ( typs[col] == "A" && col < ncol-3 ) { clipper::HKL_data data( hkls ); for ( int ref = 0; ref < nref; ref++ ) { clipper::HKL hkl( Util::intr(vals[ref*ncol ]), Util::intr(vals[ref*ncol+1]), Util::intr(vals[ref*ncol+2]) ); dataABCD dat( vals[ref*ncol+col ], vals[ref*ncol+col+1], vals[ref*ncol+col+2], vals[ref*ncol+col+3] ); data.set_data( hkl, dat ); } dataabcd.push_back( data ); mtzout.export_hkl_data( dataabcd.back(), "/*/*/["+cols[col]+","+cols[col+1]+","+cols[col+2]+","+cols[col+3]+"]" ); col += 3; } } // Free-R flag conversion typedef clipper::HKL_info::HKL_reference_index HRI; if ( dataflag.size() > 0 ) { int n, n0, n1, fl, nfl; n = n0 = n1 = 0; for ( HRI ih = dataflag[0].first(); !ih.last(); ih.next() ) { if ( dataflag[0][ih].flag() >= 0 ) n++; if ( dataflag[0][ih].flag() == 0 ) n0++; if ( dataflag[0][ih].flag() == 1 ) n1++; } fl = 1; nfl = n1; // conventional CNS flag definition if ( n0 < n1/2 ) { fl = 0; nfl = n0; } // check for inverted CNS flags // generate CCP4 free flags int nfree = Util::intr( double(n) / double(nfl) ); for ( HRI ih = dataflag[0].first(); !ih.last(); ih.next() ) if ( dataflag[0][ih].flag() == fl ) // free: add to free set datafree[ih] = dataFlag( 0 ); else // missing or work: pick a working set datafree[ih] = dataFlag( random()%(nfree-1) + 1 ); } else { int nfree = nref / 1000; if ( nfree < 10 ) nfree = 10; if ( nfree > 20 ) nfree = 20; for ( HRI ih = datafree.first(); !ih.last(); ih.next() ) datafree[ih] = dataFlag( random()%nfree ); } mtzout.export_hkl_data( datafree, "/*/*/[FreeF_flag]" ); mtzout.close_write(); std::cout << ( anom ? "Merging HKL and -HKL" : "Not merging HKL and -HKL" ) << std::endl; std::cout << ( complete ? "Inserting missing reflections" : "Not inserting missing reflections" ) << std::endl; std::cout << "Number of reflections input : " << nref << std::endl; std::cout << "Number of reflections output: " << hkls.num_reflections() << std::endl; } clipper/examples/cns2mtz.h000644 000765 000000 00000026225 11766652736 016022 0ustar00ccbwheel000000 000000 // clipper CNS->MTZ utility /* (C) 2007 Kevin Cowtan */ #include #include #include using clipper::ftype; using clipper::xtype; using clipper::String; using clipper::Datatype_base; using clipper::Util; //! Reflection data type: I class dataI : private Datatype_base { public: dataI() { Util::set_null(i_); } dataI( const float& i ) : i_(i) {} void set_null() { Util::set_null(i_); } static String type() { return ""; } void friedel() {} void shift_phase(const ftype& dphi) {} bool missing() const { return (Util::is_nan(i_)); } static int data_size() { return 1; } static String data_names() { return "I"; } void data_export( xtype array[] ) const { array[0] = I(); } void data_import( const xtype array[] ) { I() = array[0]; } void scale(const ftype& s) { i_ *= s*s; } // accessors const float& I() const { return i_; } // #include #include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { CCP4MTZfile file; // import an mtz HKL_info mydata; HKL_data myfsig( mydata ); HKL_data myphwt( mydata ); MTZcrystal xtl; MTZdataset set; file.open_read( argv[1] ); file.import_hkl_info( mydata, false ); file.import_hkl_data( myfsig, set, xtl, "*/*/[FP SIGFP]" ); file.import_hkl_data( myphwt, set, xtl, "*/*/[PHIB FOM]" ); file.close_read(); CNS_HKLfile cns; cns.open_write( "1.hkl" ); cns.export_hkl_info( mydata ); cns.export_hkl_data( myfsig ); cns.export_hkl_data( myphwt ); cns.close_write(); HKL_info mydata2( mydata.spacegroup(), mydata.cell(), mydata.resolution() ); HKL_data myfsig2( mydata2 ); HKL_data myphwt2( mydata2 ); cns.open_read( "1.hkl" ); cns.import_hkl_info( mydata2 ); cns.import_hkl_data( myfsig2 ); cns.import_hkl_data( myphwt2 ); cns.close_read(); cns.open_write( "2.hkl" ); cns.export_hkl_info( mydata2 ); cns.export_hkl_data( myfsig2 ); cns.export_hkl_data( myphwt2 ); cns.close_write(); HKL_data fphi( mydata ); fphi.compute( myfsig, myphwt, data32::Compute_fphi_from_fsigf_phifom() ); Grid_sampling grid( mydata.spacegroup(), mydata.cell(), Resolution(8.0) ); Xmap xmap1( mydata.spacegroup(), mydata.cell(), grid ); Xmap xmap2; xmap1.fft_from( fphi ); CNSMAPfile map( mydata.spacegroup() ); map.open_write( "1.map" ); map.export_xmap( xmap1 ); map.close_write(); map.open_read( "1.map" ); map.import_xmap( xmap2 ); map.close_read(); map.open_write( "2.map" ); map.export_xmap( xmap2 ); map.close_write(); std::cout << xmap1.spacegroup().symbol_hall() << "\t" << xmap1.grid_sampling().format() << "\n"; std::cout << xmap2.spacegroup().symbol_hall() << "\t" << xmap2.grid_sampling().format() << "\n"; Xmap::Map_reference_index ix; for ( ix = xmap1.first(); !ix.last(); ix.next() ) if ( fabs( xmap1[ix] - xmap2[ix] ) > 0.0001 ) std::cout << ix.coord().format() << "\t" << xmap1[ix] << "\t" << xmap2[ix] << "\n"; // now check cns vs ccp4 files: get the test files from the EDS /* Xmap x1, x2; CCP4MAPfile f1; f1.open_read( "1ajr.ccp4" ); f1.import_xmap( x1 ); f1.close_read(); CNSMAPfile f2( x1.spacegroup() ); f2.open_read( "1ajr.cns" ); f2.import_xmap( x2 ); f2.close_read(); std::cout << x1.spacegroup().symbol_hall() << "\t" << x1.grid_sampling().format() << "\n"; std::cout << x2.spacegroup().symbol_hall() << "\t" << x2.grid_sampling().format() << "\n"; for ( ix = x1.first(); !ix.last(); ix.next() ) if ( fabs( x1[ix] - x2[ix] ) > 0.0001 ) std::cout << ix.coord().format() << "\t" << x1[ix] << "\t" << x2[ix] << "\n"; */ } clipper/examples/COPYING000644 000765 000000 00000057505 11766652736 015311 0ustar00ccbwheel000000 000000 GNU LESSER GENERAL PUBLIC LICENSE Version 2.1, February 1999 Copyright (C) 1991, 1999 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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END OF TERMS AND CONDITIONS clipper/examples/diffmap.cpp000644 000765 000000 00000004210 11766652736 016351 0ustar00ccbwheel000000 000000 // Clipper test application /* (C) 2003 Kevin Cowtan */ #include #include using clipper::data32::F_sigF; using clipper::data32::F_phi; int main(int argc, char** argv) { const int n_scl_param = 6; clipper::CCP4MTZfile mtzfile; clipper::MTZcrystal xtal; clipper::MTZdataset dset; // make data objects clipper::HKL_info wrk_hkl; clipper::HKL_data wrk_fo( wrk_hkl ); clipper::HKL_data wrk_fc( wrk_hkl ); // read data mtzfile.open_read( argv[1] ); mtzfile.import_hkl_info( wrk_hkl ); mtzfile.import_hkl_data( wrk_fo, dset, xtal, argv[2] ); mtzfile.import_hkl_data( wrk_fc, dset, xtal, argv[3] ); for ( int i = 0; i < mtzfile.column_labels().size(); i++ ) std::cout << i << mtzfile.column_labels()[i] << "\n"; mtzfile.close_read(); mtzfile.spacegroup().debug(); std::cout << mtzfile.cell().format() << "\n"; std::cout << mtzfile.resolution().limit() << "\n"; wrk_hkl.debug(); for ( clipper::HKL_info::HKL_reference_index ih = wrk_hkl.first(); !ih.last(); ih.next() ) std::cout << ih.hkl().format() << "\t" << wrk_fo[ih].f() << "\t" << wrk_fo[ih].sigf() << "\t" << wrk_fc[ih].f() << "\t" << wrk_fc[ih].phi() << "\n"; // scale and difference data std::vector params( n_scl_param, 1.0 ); clipper::BasisFn_spline wrk_basis( wrk_hkl, n_scl_param, 2.0 ); clipper::TargetFn_scaleF1F2 wrk_target( wrk_fc, wrk_fo ); clipper::ResolutionFn wrk_scale( wrk_hkl, wrk_basis, wrk_target, params ); clipper::HKL_info::HKL_reference_index ih; for ( ih = wrk_hkl.first(); !ih.last(); ih.next() ) if ( !wrk_fc[ih].missing() ) { wrk_fc[ih].scale( sqrt( wrk_scale.f(ih) ) ); // scale wrk_fc[ih].f() -= wrk_fo[ih].f(); // difference } // calculate map clipper::Grid_sampling wrk_grid( wrk_hkl.spacegroup(), wrk_hkl.cell(), wrk_hkl.resolution() ); clipper::Xmap wrk_map( wrk_hkl.spacegroup(), wrk_hkl.cell(), wrk_grid ); wrk_map.fft_from( wrk_fc ); // output the map clipper::CCP4MAPfile mapfile; mapfile.open_write( "diff.map" ); mapfile.export_xmap( wrk_map ); mapfile.close_write(); } clipper/examples/ffttest.cpp000644 000765 000000 00000016173 11766652736 016435 0ustar00ccbwheel000000 000000 // Clipper-fft utility. /* (C) 2000 Kevin Cowtan */ // This is more of a demo application than a serious version #include #include #include #include extern "C" { #include } using namespace clipper; using namespace clipper::data32; int main() { String filename, cmapname( "out.map" ); String dataname; double rlim = 0.0; Grid_sampling grid(24,24,24); String line = ""; // read and parse input lines while ( std::getline( std::cin, line ), !std::cin.eof() ) { std::vector tokens = line.split(" "); // input file if ( tokens[0] == "inputfile" ) { filename = tokens[1]; } // output file if ( tokens[0] == "outputfile" ) { cmapname = tokens[1]; } // import a column list else if ( tokens[0] == "F_phi" ) { dataname = tokens[1]; } // resolution else if ( tokens[0] == "resolution" ) { rlim = tokens[1].f(); } // grid else if ( tokens[0] == "grid" ) { grid = Grid_sampling( tokens[1].i(), tokens[2].i(), tokens[3].i() ); } } std::cout << filename << "\n" << cmapname << "\n" << dataname << "\n" << rlim << "\n"; // Make data objects: Need spacegroup, cell, hkls, and data CSpacegroup spgr( "base spgr" ); CCell cell( spgr, "base cell" ); CResolution reso( cell, "base reso" ); CHKL_info rfl( reso, "cfft" ); CHKL_data fphidata( rfl, "" ); CCP4MTZfile mtzin; mtzin.open_read( filename ); // open new file spgr.init( mtzin.spacegroup() ); // get info from file cell.init( mtzin.cell() ); reso.init( Resolution( Util::max( rlim, mtzin.resolution().limit() ) ) ); rfl.generate_hkl_list(); mtzin.import_chkl_data( fphidata, dataname ); // read data mtzin.close_read(); std::cout << "Number of reflections: " << rfl.num_reflections() << "\n"; // make map Xmap xmap( rfl.spacegroup(), rfl.cell(), grid ); Xmap xmap1( rfl.spacegroup(), rfl.cell(), grid ); Xmap xmap2( rfl.spacegroup(), rfl.cell(), grid ); // fft xmap.fft_from( fphidata ); // write map CCP4MAPfile mapout; mapout.open_write( cmapname ); mapout.export_xmap( xmap ); mapout.close_write(); // now bench the fft methods int t0 = time( NULL ); for ( int i = 0; i < 20; i++ ) xmap1.fft_from( fphidata, Xmap_base::Normal ); int t1 = time( NULL ); for ( int i = 0; i < 20; i++ ) xmap2.fft_from( fphidata, Xmap_base::Sparse ); int t2 = time( NULL ); std::cout << "Times: " << t2-t1 << "\t" << t1-t0 << "\n"; Xmap::Map_reference_index ix; for ( ix = xmap1.first(); !ix.last(); ix.next() ) if ( ix.index() % 100 == 0 ) std::cout << ix.coord().format() << "\t" << xmap1[ix] << "\t" << xmap2[ix] << "\n"; // do some diagnostics Coord_grid c; for ( c.w() = 0; c.w() < 2; c.w()++ ) { for ( c.v() = 0; c.v() < 24; c.v()++ ) { for ( c.u() = 0; c.u() < 24; c.u()++ ) { std::cout.width(5); std::cout << rint(1000*xmap.get_data(c)) << " "; } std::cout << "\n"; } std::cout << c.w() << "\n"; } std::cout << "at 012 " << xmap.get_data( Coord_grid( 0, 1, 2 ) ) << "\n"; std::cout << "at 112 " << xmap.get_data( Coord_grid( 1, 1, 2 ) ) << "\n"; std::cout << "at 212 " << xmap.get_data( Coord_grid( 2, 1, 2 ) ) << "\n"; for ( ftype u = 0; u < 2.01; u+=0.1 ) { Coord_frac f( u/24.0, 1.0/24.0, 2.0/24.0 ); float v1; Grad_frac g1; float v2; Grad_frac g2; xmap.interp_grad(f,v1,g1); xmap.interp_grad(f,v2,g2); std::cout.precision(5); std::cout << u << " " << xmap.interp(f) << " " << v1 << " " << xmap.interp(f) << " " << g1[0]/24 << " " << g2[0]/24 << " " << g1[2]/24 << " " << g2[2]/24 << "\n"; } std::cout << "---\n"; for ( ftype u = 0; u < 2.01; u+=0.1 ) { Coord_frac f( u/24.0, 1.0+u/36.0, 2.0+u/48.0 ); float v1; Grad_frac g1; float v2; Grad_frac g2; Curv_frac c2; xmap.interp_grad(f,v1,g1); xmap.interp_curv(f,v2,g2,c2); Grad_orth go = g2.grad_orth(cell); std::cout.precision(5); float v; Interp_linear::interp(xmap,f.coord_map(grid),v); std::cout << u << " " << v << " " << v1 << " " << v2 << " " << g1[0]/24 << " " << g2[0]/24 << " " << g1[1]/24 << " " << g2[1]/24 << "\n"; } // test interpolation Coord_map m0( 1.1, 2.2, 3.3 ), m1( 1.11, 2.2, 3.3 ), m2( 1.1, 2.21, 3.3 ), m3( 1.1, 2.2, 3.31 ); float v0; Grad_map g0, g1, g2, g3; Curv_map c0; Interp_cubic::interp_curv( xmap, m0, v0, g0, c0 ); Interp_cubic::interp_grad( xmap, m1, v0, g1 ); Interp_cubic::interp_grad( xmap, m2, v0, g2 ); Interp_cubic::interp_grad( xmap, m3, v0, g3 ); std:: cout << "Interp curv\n" << c0.format() << "\n" << (100.0f*(g1-g0)).format() << "\n" << (100.0f*(g2-g0)).format() << "\n"<< (100.0f*(g3-g0)).format() << "\n"; // benchmark the interpolators //for ( ftype u = 0; u < 20.01; u+=0.00001 ) { for ( ftype u = 0; u < 20.01; u+=0.01 ) { Coord_frac f( u/24.0, 1.0+u/36.0, 2.0+u/48.0 ); //Coord_map g = grid.to_map(f); ftype x = xmap.interp(f); //ftype x = Interp_linear::interp(xmap,g); //ftype y = Interp_linear >::interp(xmap,g); ftype y = xmap.interp(f); if ( fabs( x-y ) > 1.0e-6 ) std::cout << u << " " << x << " " << y << "\n"; } // now try making some grids Spacegroup sg(Spgr_descr(76)); for ( ftype x = 30; x < 66; x+=5 ) { Cell c(Cell_descr(x,33,33)); Grid_sampling g( sg, c, Resolution(2.0), 1.0 ); std::cout << x << " " << g.format() << "\n"; } // now test the fffear objects Xmap r1( Spacegroup::p1(), xmap.cell(), xmap.grid_sampling() ); Xmap r2( Spacegroup::p1(), xmap.cell(), xmap.grid_sampling() ); int irad = 2; clipper::Grid_range tg( clipper::Coord_grid(-irad,-irad,-irad), clipper::Coord_grid(irad,irad,irad) ); NXmap target( xmap.cell(), xmap.grid_sampling(), tg ); NXmap weight( xmap.cell(), xmap.grid_sampling(), tg ); target = weight = 0.0; for ( Coord_grid c = tg.min(); !c.last(tg); c.next(tg) ) { if ( c*c <= 2 ) { target.set_data(c-tg.min(),xmap.get_data(c)); weight.set_data(c-tg.min(),1.0); } } //FFFear_slow_basic srch1( xmap ); //FFFear_fft_basic srch2( xmap ); FFFear_slow srch1( xmap ); FFFear_fft srch2( xmap ); srch1( r1, target, weight ); srch2( r2, target, weight ); for ( ix = r1.first(); !ix.last(); ix.next() ) if ( fabs(r1[ix] - r2[ix]) > 0.001 ) std::cout << ix.coord().format() << " \t" << r1[ix] << " \t" << r2[ix] << "\n"; MapFilterFn_step step( 2.5 ); MapFilter_slow fltr1( step, 1.0, MapFilter_slow::Relative ); MapFilter_fft fltr2( step, 1.0, MapFilter_fft::Relative ); Xmap f1, f2; fltr1( f1, xmap ); fltr2( f2, xmap ); for ( ix = xmap.first(); !ix.last(); ix.next() ) if ( fabs(f1[ix] - f2[ix]) > 0.001 ) std::cout << ix.coord().format() << " \t" << f1[ix] << " \t" << f2[ix] << " \t" << xmap[ix] << "\n"; // test SFweight_spline sfw; sfw.debug(); } clipper/examples/fomvar.cpp000644 000765 000000 00000003623 11766652736 016244 0ustar00ccbwheel000000 000000 #include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { CCP4MTZfile file; clipper::HKL_data_base::HKL_reference_index ih; double mfom[40][20], nfom[40][20]; for ( int i = 0; i < 40; i++ ) for ( int j = 0; j < 20; j++ ) mfom[i][j] = nfom[i][j] = 0.0; HKL_info hkls; file.open_read(argv[1]); file.import_hkl_info( hkls, true ); file.close_read(); Resolution_ordinal resord; resord.init( hkls, 1.0 ); HKL_data abcd(hkls); HKL_data fom(hkls); HKL_data fom1(hkls); HKL_data fom2(hkls); for ( ih = hkls.first(); !ih.last(); ih.next() ) { fom1[ih].phi() = fom2[ih].phi() = 0.0; fom1[ih].fom() = fom2[ih].fom() = 0.0; } double n = 0.0; for ( int i = 1; i < argc; i++ ) { file.open_read( argv[i] ); file.import_hkl_data( abcd, "/*/*/sigmaa" ); file.close_read(); fom.compute( abcd, clipper::data32::Compute_phifom_from_abcd() ); for ( ih = hkls.first(); !ih.last(); ih.next() ) if ( !fom[ih].missing() ) { fom1[ih].fom() += fom[ih].fom(); fom2[ih].fom() += fom[ih].fom()*fom[ih].fom(); int bin = int( 39.999*resord.ordinal( ih.invresolsq() ) ); mfom[bin][i] += fom[ih].fom(); nfom[bin][i] += 1.0; } n += 1.0; } double s0 = 0.0, s1 = 0.0; for ( ih = hkls.first(); !ih.last(); ih.next() ) if ( !fom1[ih].missing() ) { fom1[ih].fom() /= n; fom2[ih].fom() /= n; fom2[ih].fom() = sqrt( Util::max( fom2[ih].fom() - fom1[ih].fom()*fom1[ih].fom(), 0.0f ) ); s0 += 1.0; s1 += fom2[ih].fom(); } std::cout << s1/s0 << "\n"; resord.invert(); for ( int i = 0; i < 40; i++ ) { std::cout << resord.ordinal(double(i)/40.0) << " \t"; for ( int j = 0; j < 20; j++ ) if ( nfom[i][j] > 0.0 ) std::cout << mfom[i][j]/nfom[i][j] << " \t"; std::cout << "\n"; } } clipper/examples/ftndemo.f000644 000765 000000 00000002676 11766652736 016060 0ustar00ccbwheel000000 000000 program ftndemo C crystal definitions integer nspgr real cell(6) real resolution C atom data definitions integer natoms real x(10),y(10),z(10),occ(10),b(10) integer atno(10) C reflection data definitions integer nrefls integer h(100000),k(100000),l(100000) real f(100000),phi(100000) integer h0, k0, l0 C crystal data data nspgr/19/ data cell/30.0,40.0,50.0,90.0,90.0,90.0/ C atom data data natoms/10/ data x/12.0,13.0,14.0,15.0,16.0,17.0,18.0,19.0,20.0,21.0/ data y/1.0,2.0,3.0,1.0,2.0,3.0,1.0,2.0,3.0,1.0/ data z/6.0,8.0,7.0,9.0,6.0,8.0,7.0,9.0,6.0,8.0/ data occ/1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0/ data b/20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0/ data atno/6,7,6,8,6,7,6,8,6,7/ c make a crude list of reflections nrefls = 0 do h0 = 0,10 do k0 = 0,10 do l0 = 0,10 if ( h0*h0+k0*k0+l0*l0 .lt. 100 ) then nrefls = nrefls + 1 h(nrefls) = h0 k(nrefls) = k0 l(nrefls) = l0 endif enddo enddo enddo c do structure factor calc call sfcalc( nspgr, cell, + natoms, x, y, z, occ, b, atno, + nrefls, h, k, l, f, phi ) c output results do i = 1, nrefls write (*,*)h(i),k(i),l(i),f(i),phi(i) enddo stop end clipper/examples/ftndemo_lib.cpp000644 000765 000000 00000005014 11766652736 017230 0ustar00ccbwheel000000 000000 #include #include extern "C" { /* Input to this function is spacegroup, cell, atom list, and a list of HKLs for which structure factors are to be calculated. Output is the F's and phi's for those HKLs. */ void sfcalc_( const int* fspgr, const float* fcell, const int* natom, const float* x, const float* y, const float* z, const float* occ, const float* b, const int* atno, const int* nref, const int* h, const int* k, const int* l, float* fc, float* phic ) { char atmnames[][4] = { "H" ,"He","Li","Be","B" ,"C" ,"N" ,"O" ,"F" ,"Ne","Na","Mg","Al","Si","P" ,"S" ,"Cl","Ar","K" ,"Ca","Sc","Ti","V" ,"Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y" ,"Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I" ,"Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W" ,"Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U" ,"Np","Pu","Am","Cm","Bk","Cf" }; // make crystal info clipper::Spacegroup spgr = clipper::Spacegroup( clipper::Spgr_descr( *fspgr ) ); clipper::Cell cell = clipper::Cell( clipper::Cell_descr( fcell[0], fcell[1], fcell[2], fcell[3], fcell[4], fcell[5] ) ); double slim = 0.0; for ( int i = 0; i < *nref; i++ ) slim = clipper::Util::max(slim,clipper::HKL(h[i],k[i],l[i]).invresolsq(cell)); clipper::Resolution reso( 0.999/sqrt(slim) ); std::cout << " Spacegroup " << spgr.symbol_hall() << " \t " << spgr.symbol_hm() << "\n"; std::cout << cell.format() << "\n"; std::cout << " Resolution " << reso.limit() << " A \n"; // make atom list std::vector atomvec; for ( int i = 0; i < *natom; i++ ) { clipper::Atom atm; atm.set_coord_orth( clipper::Coord_orth( x[i], y[i], z[i] ) ); atm.set_occupancy( occ[i] ); atm.set_u_iso( clipper::Util::b2u( b[i] ) ); atm.set_element( clipper::String( atmnames[ atno[i] ] ) ); atomvec.push_back( atm ); } clipper::Atom_list atoms( atomvec ); // make reflection list clipper::HKL_info hkls( spgr, cell, reso, true ); clipper::HKL_data fphi( hkls ); // do structure factor calculation clipper::SFcalc_iso_fft sfc; sfc( fphi, atoms ); // extract the results for ( int i = 0; i < *nref; i++ ) { clipper::HKL hkl( h[i], k[i], l[i] ); clipper::data32::F_phi dat = fphi[hkl]; if ( !dat.missing() ) { fc[i] = dat.f(); phic[i] = dat.phi(); } else { fc[i] = phic[i] = 0.0; } } } } clipper/examples/junk.mtz000644 000765 000000 00012500064 11766652736 015755 0ustar00ccbwheel000000 000000 MTZ 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 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: MTZDUMP            version 5.0       : 23/01/04##
 ###############################################################
 User: cowtan  Run date: 16/ 6/2004 Run time: 15:31:57 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: junk.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: //y/programs/xtal/ccp4-rel/ccp4-5.0/lib/data/syminfo.lib

 * Title:

 GerE native and MAD..

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 3

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 Gere:native
          Gere:native
          native
            108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
             1.40000
        2 Gere:Se_met_deriv
          Gere:Se_met_deriv
          SEinfl
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98100
        3 Gere:Se_met_deriv
          Gere:Se_met_deriv
          SEpeak
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98000

 * Number of Columns = 27

 * Number of Reflections = 25739

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 From FREERFLAG, 11/ 4/98 14:21:06 with fraction 0.050                           
 From MTZUTILS, 11/ 3/98 15:36:47 after history:                                 
 From MLPHARE, 10/26/98 15:35:29                                                 
 From NA4TOMTZ, 12/ 1/00 11:51:15                                                
 data from CAD on 17/ 1/01                                                       

 * Column Labels :

 H K L FP SIGFP FreeR_flag anom.F_sigF_ano.F+ anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F- anom.F_sigF_ano.sigF- anom.F_sigF_ano.covF+- FSEinfl SIGFSEinfl DSEinfl SIGDSEinfl F(+)SEinfl SIGF(+)SEinfl F(-)SEinfl SIGF(-)SEinfl FSEpeak SIGFSEpeak DSEpeak SIGDSEpeak F(+)SEpeak SIGF(+)SEpeak F(-)SEpeak SIGF(-)SEpeak

 * Column Types :

 H H H F Q I G L G L C F Q D Q F Q F Q F Q D Q F Q F Q

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3

 * Cell Dimensions : (obsolete - use crystal cells)

  108.8420   61.7790   71.7520   90.0000   97.2510   90.0000 

 *  Resolution Range :

    0.00020    0.21675     (     71.247 -      2.148 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'C2' (number     5)



 OVERALL FILE STATISTICS for resolution range   0.000 -   0.217
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -50      50      0  100.00     -1.9     19.0  71.18   2.15   H  H
   2 NONE     0      28      0  100.00     10.5     10.5  71.18   2.15   H  K
   3 NONE     0      33      0  100.00     12.6     12.6  71.18   2.15   H  L
   4 NONE    6.9   697.5   268   98.96    79.02    79.02  14.97   2.15   F  FP
   5 NONE    0.9    33.3   268   98.96     4.54     4.54  14.97   2.15   Q  SIGFP
   6 NONE    0.0    19.0     0  100.00     9.47     9.47  71.18   2.15   I  FreeR_flag
   7 NONE   16.0   692.3 25501    0.92   212.22   212.22  28.34  10.03   G  anom.F_sigF_ano.F+
   8 NONE    1.2    12.1 25501    0.92     4.24     4.24  28.34  10.03   L  anom.F_sigF_ano.sigF+
   9 NONE   28.2   703.8 25562    0.69   224.31   224.31  24.80  10.03   G  anom.F_sigF_ano.F-
  10 NONE    1.5    12.4 25562    0.69     4.28     4.28  24.80  10.03   L  anom.F_sigF_ano.sigF-
  11 BOTH     ?       ?  25739    0.00      ?        ?  -999.00   0.00   C  anom.F_sigF_ano.covF+-
  12 NONE   12.9   738.1 14174   44.93   117.62   117.62  28.34   2.75   F  FSEinfl
  13 NONE    1.2    29.2 14174   44.93     6.73     6.73  28.34   2.75   Q  SIGFSEinfl
  14 NONE -136.3   142.3 15242   40.78    -0.34    11.33  24.80   2.75   D  DSEinfl
  15 NONE    2.4    54.2 15242   40.78    12.79    12.79  24.80   2.75   Q  SIGDSEinfl
  16 NONE   11.5   746.7 14293   44.47   114.00   114.00  28.34   2.75   F  F(+)SEinfl
  17 NONE    1.2    22.9 14293   44.47     8.39     8.39  28.34   2.75   Q  SIGF(+)SEinfl
  18 NONE   12.0   742.7 15123   41.24   114.45   114.45  24.80   2.75   F  F(-)SEinfl
  19 NONE    1.5    42.5 15123   41.24     8.59     8.59  24.80   2.75   Q  SIGF(-)SEinfl
  20 NONE    9.2   726.7 13739   46.62   118.35   118.35  29.71   2.75   F  FSEpeak
  21 NONE    1.1    36.0 13739   46.62     6.63     6.63  29.71   2.75   Q  SIGFSEpeak
  22 NONE  -96.7   139.2 13963   45.75    -0.33    12.73  26.99   2.75   D  DSEpeak
  23 NONE    0.0    47.6 13963   45.75    11.77    11.77  26.99   2.75   Q  SIGDSEpeak
  24 NONE    8.9   727.2 13777   46.47   114.76   114.76  29.71   2.75   F  F(+)SEpeak
  25 NONE    1.4    26.0 13777   46.47     8.31     8.31  29.71   2.75   Q  SIGF(+)SEpeak
  26 NONE   12.5   745.8 14691   42.92   115.15   115.15  24.80   2.75   F  F(-)SEpeak
  27 NONE    1.5    38.5 14691   42.92     8.47     8.47  24.80   2.75   Q  SIGF(-)SEpeak


 No. of reflections used in FILE STATISTICS    25739



 LIST OF REFLECTIONS
 ===================

  -50   0   1         ?         ?        2.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   2       59.42      5.88     19.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   3       14.52      9.31     17.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   4         ?         ?        8.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   5         ?         ?        9.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   6       43.94      5.84     11.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   7       19.11     11.45     18.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   0   8       17.15     10.66      4.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   2   1       27.64     10.34     11.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  

  -50   2   2       38.85      5.87     13.00       ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  


 MTZDUMP:   Normal termination of mtzdump
Times: User:       0.1s System:    0.0s Elapsed:     0:01  

 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: MTZDUMP            version 5.0       : 23/01/04##
 ###############################################################
 User: cowtan  Run date: 16/ 6/2004 Run time: 15:31:58 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: junk2.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: //y/programs/xtal/ccp4-rel/ccp4-5.0/lib/data/syminfo.lib

 * Title:

 From Clipper CCP4MTZfile

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 proj
          Gere:native
          native
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             1.76000

 * Number of Columns = 8

 * Number of Reflections = 281

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :


 * Column Labels :

 H K L anom.F_sigF_ano.F+ anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F- anom.F_sigF_ano.sigF- anom.F_sigF_ano.covF+-

 * Column Types :

 H H H G L G L C

 * Associated datasets :

 0 0 0 1 1 1 1 1

 * Cell Dimensions : (obsolete - use crystal cells)

  108.7420   61.6790   71.6520   90.0000   97.1510   90.0000 

 *  Resolution Range :

    0.00020    0.00998     (     71.067 -     10.013 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'C121' (number     5)



 OVERALL FILE STATISTICS for resolution range   0.000 -   0.010
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -10      10      0  100.00      0.0      4.1  71.07  10.01   H  H
   2 NONE     0       6      0  100.00      2.1      2.1  71.07  10.01   H  K
   3 NONE     0       7      0  100.00      2.7      2.7  71.07  10.01   H  L
   4 NONE   16.0   692.3    43   84.70   212.22   212.22  28.29  10.01   G  anom.F_sigF_ano.F+
   5 NONE    1.2    12.1    43   84.70     4.24     4.24  28.29  10.01   L  anom.F_sigF_ano.sigF+
   6 NONE   28.2   703.8   104   62.99   224.31   224.31  24.75  10.01   G  anom.F_sigF_ano.F-
   7 NONE    1.5    12.4   104   62.99     4.28     4.28  24.75  10.01   L  anom.F_sigF_ano.sigF-
   8 BOTH     ?       ?    281    0.00      ?        ?  -999.00   0.00   C  anom.F_sigF_ano.covF+-


 No. of reflections used in FILE STATISTICS      281



 LIST OF REFLECTIONS
 ===================

  -10   0   1      103.37      2.66       ?         ?         ?  
  -10   0   2      169.70      3.13       ?         ?         ?  
  -10   0   3      150.07      2.90       ?         ?         ?  
  -10   2   1      255.67      4.07    251.48      4.01       ?  
  -10   2   2      175.41      3.06    177.03      3.10       ?  
   -9   1   1      198.12      3.33    191.74      3.27       ?  
   -9   1   2      561.65      8.99    556.77      8.85       ?  
   -9   1   3      264.73      4.13    259.95      4.03       ?  
   -9   1   4      105.78      2.91    105.76      2.56       ?  
   -9   3   1      307.23      4.95    314.95      5.12       ?  

 MTZDUMP:   Normal termination of mtzdump
Times: User:       0.0s System:    0.0s Elapsed:     0:00
clipper/examples/test.new000644 000765 000000 00000212714 11766652736 015743 0ustar00ccbwheel000000 000000 Enter spacegroup: 1 1 1 P 1 0: x, y, z Cell ( 100, 100, 100, 90, 90, 90) Vol1e+06 Orth mat | 100, 6.123e-15, 6.123e-15| | 0, 100, 1.608e-14| | 0, 0, 100| Frac mat | 0.01,-6.123e-19,-6.123e-19| | 0, 0.01,-1.608e-18| | 0, 0, 0.01| Prod mat | 1, 1.661e-33, 1.444e-33| | 0, 1, 7.969e-33| | 0, 0, 1| Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12 Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20 1 1 1 P 1 0: x, y, z /spgr /spgr/cell /spgr/cell/hkl /spgr/cell/hkl/myfphi /spgr/cell/hkl/myfphi2 /spgr/cell/hkl/myfsig /spgr/cell2 F_phi F_sigF 1 0 0=0 1=1 2=2 3=3 4=4 5=5 6=6 7=7 8=8 9=9 10=10 11=11 12=12 13=13 14=14 15=15 16=16 17=17 18=18 19=19 20=20 21=21 22=22 23=23 24=24 25=25 26=26 27=27 28=28 29=29 30=30 31=31 32=32 33=33 34=34 35=35 36=36 37=37 38=38 39=39 40=40 41=41 42=42 43=43 44=44 45=45 46=46 47=47 48=48 49=49 50=50 51=51 52=52 53=53 54=54 55=55 56=56 57=57 58=58 59=59 60=60 61=61 62=62 63=63 64=64 65=65 66=66 67=67 68=68 69=69 70=70 71=71 72=72 73=73 74=74 75=75 76=76 77=77 78=78 79=79 80=80 81=81 82=82 83=83 84=84 85=85 86=86 87=87 88=88 89=89 90=90 91=91 92=92 93=93 94=94 95=95 96=96 97=97 98=98 99=99 100=100 101=101 102=102 103=103 104=104 105=105 106=106 107=107 108=108 109=109 110=110 111=111 112=112 113=113 114=114 115=115 116=116 117=117 118=118 119=119 120=120 121=121 122=122 123=123 124=124 125=125 126=126 127=127 128=128 129=129 130=130 131=131 132=132 133=133 134=134 135=135 136=136 137=137 138=138 139=139 140=140 141=141 142=142 143=143 144=144 145=145 146=146 147=147 148=148 149=149 150=150 151=151 152=152 153=153 154=154 155=155 156=156 157=157 158=158 159=159 160=160 161=161 162=162 163=163 164=164 165=165 166=166 167=167 168=168 169=169 170=170 171=171 172=172 173=173 174=174 175=175 176=176 177=177 178=178 179=179 180=180 181=181 182=182 183=183 184=184 185=185 186=186 187=187 188=188 189=189 190=190 191=191 192=192 193=193 194=194 195=195 196=196 197=197 198=198 199=199 200=200 201=201 202=202 203=203 204=204 205=205 206=206 207=207 208=208 209=209 210=210 211=211 212=212 213=213 214=214 215=215 216=216 217=217 218=218 219=219 220=220 221=221 222=222 223=223 224=224 225=225 226=226 227=227 228=228 229=229 230=230 231=231 232=232 233=233 234=234 235=235 236=236 237=237 238=238 239=239 240=240 241=241 242=242 243=243 244=244 245=245 246=246 247=247 248=248 249=249 250=250 251=251 252=252 253=253 254=254 255=255 256=256 257=257 (-1,-1,-1) 155 45.0001 (-1,-1,0) 154 197.999 (-1,-1,1) 70 270 (-1,0,-1) 150 90.0006 (-1,0,0) 149 242.999 (-1,0,1) 74 161.999 (-1,1,-1) 145 135.001 (-1,1,0) 144 288 (-1,1,1) 78 53.9993 (0,-1,-1) 113 351 (0,-1,0) 112 144.001 (0,-1,1) 102 126 (0,0,-1) 107 189 (0,0,0) 106 342 (0,0,1) 107 171 (0,1,-1) 102 234 (0,1,0) 112 215.999 (0,1,1) 113 8.99976 (1,-1,-1) 78 306.001 (1,-1,0) 144 72.0001 (1,-1,1) 145 224.999 (1,0,-1) 74 198.001 (1,0,0) 149 117.001 (1,0,1) 150 269.999 (1,1,-1) 70 90 (1,1,0) 154 162.001 (1,1,1) 155 315 done fft done fft HKL = ( -2, -2, -2) 200 0.0015: 200 0.0015: 200 0.0015 HKL = ( -2, -2, -1) 199 207: 199 207: 199 207 HKL = ( -2, -2, 0) 198 54: 198 54: 198 54 HKL = ( -2, -2, 1) 36 252: 36 252: 36 252 HKL = ( -2, -2, 2) 37 99: 37 99: 37 99 HKL = ( -2, -1, -2) 195 315: 195 315: 195 315 HKL = ( -2, -1, -1) 194 162: 194 162: 194 162 HKL = ( -2, -1, 0) 193 9: 193 9: 193 9 HKL = ( -2, -1, 1) 40 360: 40 360: 40 360 HKL = ( -2, -1, 2) 41 207: 41 207: 41 207 HKL = ( -2, 0, -2) 190 270: 190 270: 190 270 HKL = ( -2, 0, -1) 189 117: 189 117: 189 117 HKL = ( -2, 0, 0) 188 324: 188 324: 188 324 HKL = ( -2, 0, 1) 44 108: 44 108: 44 108 HKL = ( -2, 0, 2) 45 315: 45 315: 45 315 HKL = ( -2, 1, -2) 185 225: 185 225: 185 225 HKL = ( -2, 1, -1) 184 72: 184 72: 184 72 HKL = ( -2, 1, 0) 183 279: 183 279: 183 279 HKL = ( -2, 1, 1) 48 216: 48 216: 48 216 HKL = ( -2, 1, 2) 49 63: 49 63: 49 63 HKL = ( -2, 2, -2) 180 180: 180 180: 180 180 HKL = ( -2, 2, -1) 179 27: 179 27: 179 27 HKL = ( -2, 2, 0) 178 234: 178 234: 178 234 HKL = ( -2, 2, 1) 52 324: 52 324: 52 324 HKL = ( -2, 2, 2) 53 171: 53 171: 53 171 HKL = ( -1, -2, -2) 161 153: 161 153: 161 153 HKL = ( -1, -2, -1) 160 0.000499: 160 0.000503: 160 0.000503 HKL = ( -1, -2, 0) 159 207: 159 207: 159 207 HKL = ( -1, -2, 1) 66 342: 66 342: 66 342 HKL = ( -1, -2, 2) 67 189: 67 189: 67 189 HKL = ( -1, -1, -2) 156 108: 156 108: 156 108 HKL = ( -1, -1, -1) 155 315: 155 315: 155 315 HKL = ( -1, -1, 0) 154 162: 154 162: 154 162 HKL = ( -1, -1, 1) 70 90: 70 90: 70 90 HKL = ( -1, -1, 2) 71 297: 71 297: 71 297 HKL = ( -1, 0, -2) 151 63: 151 63: 151 63 HKL = ( -1, 0, -1) 150 270: 150 270: 150 270 HKL = ( -1, 0, 0) 149 117: 149 117: 149 117 HKL = ( -1, 0, 1) 74 198: 74 198: 74 198 HKL = ( -1, 0, 2) 75 45: 75 45: 75 45 HKL = ( -1, 1, -2) 146 18: 146 18: 146 18 HKL = ( -1, 1, -1) 145 225: 145 225: 145 225 HKL = ( -1, 1, 0) 144 72: 144 72: 144 72 HKL = ( -1, 1, 1) 78 306: 78 306: 78 306 HKL = ( -1, 1, 2) 79 153: 79 153: 79 153 HKL = ( -1, 2, -2) 141 333: 141 333: 141 333 HKL = ( -1, 2, -1) 140 180: 140 180: 140 180 HKL = ( -1, 2, 0) 139 27: 139 27: 139 27 HKL = ( -1, 2, 1) 82 54: 82 54: 82 54 HKL = ( -1, 2, 2) 83 261: 83 261: 83 261 HKL = ( 0, -2, -2) 119 207: 119 207: 119 207 HKL = ( 0, -2, -1) 118 54: 118 54: 118 54 HKL = ( 0, -2, 0) 117 261: 117 261: 117 261 HKL = ( 0, -2, 1) 98 126: 98 126: 98 126 HKL = ( 0, -2, 2) 99 333: 99 333: 99 333 HKL = ( 0, -1, -2) 114 162: 114 162: 114 162 HKL = ( 0, -1, -1) 113 9: 113 9: 113 9 HKL = ( 0, -1, 0) 112 216: 112 216: 112 216 HKL = ( 0, -1, 1) 102 234: 102 234: 102 234 HKL = ( 0, -1, 2) 103 81: 103 81: 103 81 HKL = ( 0, 0, -2) 108 324: 108 324: 108 324 HKL = ( 0, 0, -1) 107 171: 107 171: 107 171 HKL = ( 0, 0, 0) 106 342: 101 0: 101 0 HKL = ( 0, 0, 1) 107 189: 107 189: 107 189 HKL = ( 0, 0, 2) 108 36: 108 36: 108 36 HKL = ( 0, 1, -2) 103 279: 103 279: 103 279 HKL = ( 0, 1, -1) 102 126: 102 126: 102 126 HKL = ( 0, 1, 0) 112 144: 112 144: 112 144 HKL = ( 0, 1, 1) 113 351: 113 351: 113 351 HKL = ( 0, 1, 2) 114 198: 114 198: 114 198 HKL = ( 0, 2, -2) 99 27: 99 27: 99 27 HKL = ( 0, 2, -1) 98 234: 98 234: 98 234 HKL = ( 0, 2, 0) 117 99: 117 99: 117 99 HKL = ( 0, 2, 1) 118 306: 118 306: 118 306 HKL = ( 0, 2, 2) 119 153: 119 153: 119 153 HKL = ( 1, -2, -2) 83 99: 83 99: 83 99 HKL = ( 1, -2, -1) 82 306: 82 306: 82 306 HKL = ( 1, -2, 0) 139 333: 139 333: 139 333 HKL = ( 1, -2, 1) 140 180: 140 180: 140 180 HKL = ( 1, -2, 2) 141 27: 141 27: 141 27 HKL = ( 1, -1, -2) 79 207: 79 207: 79 207 HKL = ( 1, -1, -1) 78 54: 78 54: 78 54 HKL = ( 1, -1, 0) 144 288: 144 288: 144 288 HKL = ( 1, -1, 1) 145 135: 145 135: 145 135 HKL = ( 1, -1, 2) 146 342: 146 342: 146 342 HKL = ( 1, 0, -2) 75 315: 75 315: 75 315 HKL = ( 1, 0, -1) 74 162: 74 162: 74 162 HKL = ( 1, 0, 0) 149 243: 149 243: 149 243 HKL = ( 1, 0, 1) 150 90: 150 90: 150 90 HKL = ( 1, 0, 2) 151 297: 151 297: 151 297 HKL = ( 1, 1, -2) 71 63: 71 63: 71 63 HKL = ( 1, 1, -1) 70 270: 70 270: 70 270 HKL = ( 1, 1, 0) 154 198: 154 198: 154 198 HKL = ( 1, 1, 1) 155 45: 155 45: 155 45 HKL = ( 1, 1, 2) 156 252: 156 252: 156 252 HKL = ( 1, 2, -2) 67 171: 67 171: 67 171 HKL = ( 1, 2, -1) 66 18: 66 18: 66 18 HKL = ( 1, 2, 0) 159 153: 159 153: 159 153 HKL = ( 1, 2, 1) 160 360: 160 360: 160 360 HKL = ( 1, 2, 2) 161 207: 161 207: 161 207 HKL = ( 2, -2, -2) 53 189: 53 189: 53 189 HKL = ( 2, -2, -1) 52 36: 52 36: 52 36 HKL = ( 2, -2, 0) 178 126: 178 126: 178 126 HKL = ( 2, -2, 1) 179 333: 179 333: 179 333 HKL = ( 2, -2, 2) 180 180: 180 180: 180 180 HKL = ( 2, -1, -2) 49 297: 49 297: 49 297 HKL = ( 2, -1, -1) 48 144: 48 144: 48 144 HKL = ( 2, -1, 0) 183 81: 183 81: 183 81 HKL = ( 2, -1, 1) 184 288: 184 288: 184 288 HKL = ( 2, -1, 2) 185 135: 185 135: 185 135 HKL = ( 2, 0, -2) 45 45: 45 45: 45 45 HKL = ( 2, 0, -1) 44 252: 44 252: 44 252 HKL = ( 2, 0, 0) 188 36: 188 36: 188 36 HKL = ( 2, 0, 1) 189 243: 189 243: 189 243 HKL = ( 2, 0, 2) 190 90: 190 90: 190 90 HKL = ( 2, 1, -2) 41 153: 41 153: 41 153 HKL = ( 2, 1, -1) 40 0.000125: 40 0.000122: 40 0.000122 HKL = ( 2, 1, 0) 193 351: 193 351: 193 351 HKL = ( 2, 1, 1) 194 198: 194 198: 194 198 HKL = ( 2, 1, 2) 195 45: 195 45: 195 45 HKL = ( 2, 2, -2) 37 261: 37 261: 37 261 HKL = ( 2, 2, -1) 36 108: 36 108: 36 108 HKL = ( 2, 2, 0) 198 306: 198 306: 198 306 HKL = ( 2, 2, 1) 199 153: 199 153: 199 153 HKL = ( 2, 2, 2) 200 360: 200 360: 200 360 0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491 0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739 0.225 0.111 0.225 -0.111 -0.225 0.112 0.111 0.338 0.166 0.337 -0.166 -0.337 0.166 0.165 0.506 0.245 0.506 -0.245 -0.506 0.245 0.244 0.759 0.355 0.759 -0.355 -0.759 0.355 0.354 1.14 0.494 1.14 -0.494 -1.14 0.494 0.494 1.71 0.644 1.71 -0.644 -1.71 0.644 0.644 2.56 0.771 2.56 -0.771 -2.56 0.772 0.771 3.84 0.858 3.84 -0.858 -3.84 0.884 0.858 5.77 0.91 5.77 -0.91 -5.77 0.938 0.91 8.65 0.94 8.65 -0.94 -8.65 1.45 0.94 13 0.959 13 -0.959 -13 1.69 0.959 19.5 0.972 19.5 -0.972 -19.5 1.44 0.972 29.2 0.981 29.2 -0.981 -29.2 1.28 0.981 43.8 0.987 43.8 -0.987 -43.8 1.18 0.987 0.1 0.499 0.0498 0.0107 0.499 -0.0498 0.0107 0.0323 0.5 0.0161 0.00849 0.5 -0.0161 0.00849 0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828 0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826 0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826 0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826 0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826 0HKL = ( -4, -2, 1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 1HKL = ( -4, -2, 2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 2HKL = ( -4, -1, 1) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 3HKL = ( -4, -1, 2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 4HKL = ( -4, 0, 1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 5HKL = ( -4, 0, 2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 6HKL = ( -4, 0, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 7HKL = ( -4, 1, 1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 8HKL = ( -4, 1, 2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 9HKL = ( -4, 2, 1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 10HKL = ( -4, 2, 2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 11HKL = ( -3, -3, 1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 12HKL = ( -3, -3, 2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 13HKL = ( -3, -2, 1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 14HKL = ( -3, -2, 2) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 15HKL = ( -3, -2, 3) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 16HKL = ( -3, -1, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 17HKL = ( -3, -1, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 18HKL = ( -3, -1, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 19HKL = ( -3, 0, 1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 20HKL = ( -3, 0, 2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 21HKL = ( -3, 0, 3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 22HKL = ( -3, 0, 4) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 23HKL = ( -3, 1, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 24HKL = ( -3, 1, 2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 25HKL = ( -3, 1, 3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 26HKL = ( -3, 2, 1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 27HKL = ( -3, 2, 2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 28HKL = ( -3, 2, 3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 29HKL = ( -3, 3, 1) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 30HKL = ( -3, 3, 2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 31HKL = ( -2, -4, 1) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 32HKL = ( -2, -4, 2) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 33HKL = ( -2, -3, 1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 34HKL = ( -2, -3, 2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 35HKL = ( -2, -3, 3) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 36HKL = ( -2, -2, 1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 37HKL = ( -2, -2, 2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 38HKL = ( -2, -2, 3) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 39HKL = ( -2, -2, 4) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 40HKL = ( -2, -1, 1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 41HKL = ( -2, -1, 2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 42HKL = ( -2, -1, 3) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 43HKL = ( -2, -1, 4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 44HKL = ( -2, 0, 1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 45HKL = ( -2, 0, 2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 46HKL = ( -2, 0, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 47HKL = ( -2, 0, 4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 48HKL = ( -2, 1, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 49HKL = ( -2, 1, 2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 50HKL = ( -2, 1, 3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 51HKL = ( -2, 1, 4) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 52HKL = ( -2, 2, 1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 53HKL = ( -2, 2, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 54HKL = ( -2, 2, 3) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 55HKL = ( -2, 2, 4) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 56HKL = ( -2, 3, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 57HKL = ( -2, 3, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 58HKL = ( -2, 3, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 59HKL = ( -2, 4, 1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 60HKL = ( -2, 4, 2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 61HKL = ( -1, -4, 1) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 62HKL = ( -1, -4, 2) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 63HKL = ( -1, -3, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 64HKL = ( -1, -3, 2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 65HKL = ( -1, -3, 3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 66HKL = ( -1, -2, 1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 67HKL = ( -1, -2, 2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 68HKL = ( -1, -2, 3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 69HKL = ( -1, -2, 4) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 70HKL = ( -1, -1, 1) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 71HKL = ( -1, -1, 2) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 72HKL = ( -1, -1, 3) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 73HKL = ( -1, -1, 4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 74HKL = ( -1, 0, 1) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 75HKL = ( -1, 0, 2) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 76HKL = ( -1, 0, 3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 77HKL = ( -1, 0, 4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 78HKL = ( -1, 1, 1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 79HKL = ( -1, 1, 2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 80HKL = ( -1, 1, 3) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 81HKL = ( -1, 1, 4) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 82HKL = ( -1, 2, 1) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 83HKL = ( -1, 2, 2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 84HKL = ( -1, 2, 3) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 85HKL = ( -1, 2, 4) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 86HKL = ( -1, 3, 1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 87HKL = ( -1, 3, 2) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 88HKL = ( -1, 3, 3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 89HKL = ( -1, 4, 1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 90HKL = ( -1, 4, 2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 91HKL = ( 0, -4, 1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 92HKL = ( 0, -4, 2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 93HKL = ( 0, -4, 3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 94HKL = ( 0, -3, 1) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 95HKL = ( 0, -3, 2) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 96HKL = ( 0, -3, 3) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 97HKL = ( 0, -3, 4) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 98HKL = ( 0, -2, 1) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 99HKL = ( 0, -2, 2) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 100HKL = ( 0, -2, 3) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 101HKL = ( 0, -2, 4) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 102HKL = ( 0, -1, 1) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 103HKL = ( 0, -1, 2) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 104HKL = ( 0, -1, 3) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 105HKL = ( 0, -1, 4) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 106HKL = ( 0, 0, 0) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 107HKL = ( 0, 0, 1) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 108HKL = ( 0, 0, 2) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 109HKL = ( 0, 0, 3) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 110HKL = ( 0, 0, 4) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 111HKL = ( 0, 0, 5) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 112HKL = ( 0, 1, 0) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 113HKL = ( 0, 1, 1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 114HKL = ( 0, 1, 2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 115HKL = ( 0, 1, 3) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 116HKL = ( 0, 1, 4) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 117HKL = ( 0, 2, 0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 118HKL = ( 0, 2, 1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 119HKL = ( 0, 2, 2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 120HKL = ( 0, 2, 3) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 121HKL = ( 0, 2, 4) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 122HKL = ( 0, 3, 0) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 123HKL = ( 0, 3, 1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 124HKL = ( 0, 3, 2) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 125HKL = ( 0, 3, 3) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 126HKL = ( 0, 3, 4) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 127HKL = ( 0, 4, 0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 128HKL = ( 0, 4, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 129HKL = ( 0, 4, 2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 130HKL = ( 0, 4, 3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 131HKL = ( 0, 5, 0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 132HKL = ( 1, -4, 0) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 133HKL = ( 1, -4, 1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 134HKL = ( 1, -4, 2) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 135HKL = ( 1, -3, 0) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 136HKL = ( 1, -3, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 137HKL = ( 1, -3, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 138HKL = ( 1, -3, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 139HKL = ( 1, -2, 0) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 140HKL = ( 1, -2, 1) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 141HKL = ( 1, -2, 2) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 142HKL = ( 1, -2, 3) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 143HKL = ( 1, -2, 4) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 144HKL = ( 1, -1, 0) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 145HKL = ( 1, -1, 1) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 146HKL = ( 1, -1, 2) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 147HKL = ( 1, -1, 3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 148HKL = ( 1, -1, 4) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 149HKL = ( 1, 0, 0) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 150HKL = ( 1, 0, 1) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 151HKL = ( 1, 0, 2) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 152HKL = ( 1, 0, 3) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 153HKL = ( 1, 0, 4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 154HKL = ( 1, 1, 0) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 155HKL = ( 1, 1, 1) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 156HKL = ( 1, 1, 2) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 157HKL = ( 1, 1, 3) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 158HKL = ( 1, 1, 4) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 159HKL = ( 1, 2, 0) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 160HKL = ( 1, 2, 1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 161HKL = ( 1, 2, 2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 162HKL = ( 1, 2, 3) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 163HKL = ( 1, 2, 4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 164HKL = ( 1, 3, 0) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 165HKL = ( 1, 3, 1) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 166HKL = ( 1, 3, 2) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 167HKL = ( 1, 3, 3) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 168HKL = ( 1, 4, 0) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 169HKL = ( 1, 4, 1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 170HKL = ( 1, 4, 2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 171HKL = ( 2, -4, 0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 172HKL = ( 2, -4, 1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 173HKL = ( 2, -4, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 174HKL = ( 2, -3, 0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 175HKL = ( 2, -3, 1) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 176HKL = ( 2, -3, 2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 177HKL = ( 2, -3, 3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 178HKL = ( 2, -2, 0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 179HKL = ( 2, -2, 1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 180HKL = ( 2, -2, 2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 181HKL = ( 2, -2, 3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 182HKL = ( 2, -2, 4) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 183HKL = ( 2, -1, 0) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 184HKL = ( 2, -1, 1) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 185HKL = ( 2, -1, 2) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 186HKL = ( 2, -1, 3) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 187HKL = ( 2, -1, 4) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 188HKL = ( 2, 0, 0) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 189HKL = ( 2, 0, 1) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 190HKL = ( 2, 0, 2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 191HKL = ( 2, 0, 3) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 192HKL = ( 2, 0, 4) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 193HKL = ( 2, 1, 0) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 194HKL = ( 2, 1, 1) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 195HKL = ( 2, 1, 2) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 196HKL = ( 2, 1, 3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 197HKL = ( 2, 1, 4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 198HKL = ( 2, 2, 0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 199HKL = ( 2, 2, 1) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 200HKL = ( 2, 2, 2) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 201HKL = ( 2, 2, 3) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 202HKL = ( 2, 2, 4) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 203HKL = ( 2, 3, 0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 204HKL = ( 2, 3, 1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 205HKL = ( 2, 3, 2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 206HKL = ( 2, 3, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 207HKL = ( 2, 4, 0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 208HKL = ( 2, 4, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 209HKL = ( 2, 4, 2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 210HKL = ( 3, -4, 0) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 211HKL = ( 3, -3, 0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 212HKL = ( 3, -3, 1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 213HKL = ( 3, -3, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 214HKL = ( 3, -2, 0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 215HKL = ( 3, -2, 1) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 216HKL = ( 3, -2, 2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 217HKL = ( 3, -2, 3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 218HKL = ( 3, -1, 0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 219HKL = ( 3, -1, 1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 220HKL = ( 3, -1, 2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 221HKL = ( 3, -1, 3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 222HKL = ( 3, 0, 0) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 223HKL = ( 3, 0, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 224HKL = ( 3, 0, 2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 225HKL = ( 3, 0, 3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 226HKL = ( 3, 0, 4) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 227HKL = ( 3, 1, 0) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 228HKL = ( 3, 1, 1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 229HKL = ( 3, 1, 2) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 230HKL = ( 3, 1, 3) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 231HKL = ( 3, 2, 0) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 232HKL = ( 3, 2, 1) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 233HKL = ( 3, 2, 2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 234HKL = ( 3, 2, 3) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 235HKL = ( 3, 3, 0) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 236HKL = ( 3, 3, 1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 237HKL = ( 3, 3, 2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 238HKL = ( 3, 4, 0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 239HKL = ( 4, -3, 0) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 240HKL = ( 4, -2, 0) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 241HKL = ( 4, -2, 1) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 242HKL = ( 4, -2, 2) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 243HKL = ( 4, -1, 0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 244HKL = ( 4, -1, 1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 245HKL = ( 4, -1, 2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 246HKL = ( 4, 0, 0) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 247HKL = ( 4, 0, 1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 248HKL = ( 4, 0, 2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 249HKL = ( 4, 0, 3) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 250HKL = ( 4, 1, 0) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 251HKL = ( 4, 1, 1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 252HKL = ( 4, 1, 2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 253HKL = ( 4, 2, 0) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 254HKL = ( 4, 2, 1) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 255HKL = ( 4, 2, 2) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 256HKL = ( 4, 3, 0) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 257HKL = ( 5, 0, 0) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 Enter spacegroup: 146 9 3 R 3 0: x, y, z 1: -x+y, -x, z 2: -y, x-y, z 3: x+2/3, y+1/3, z+1/3 4: -x+y+2/3, -x+1/3, z+1/3 5: -y+2/3, x-y+1/3, z+1/3 6: x+1/3, y+2/3, z+2/3 7: -x+y+1/3, -x+2/3, z+2/3 8: -y+1/3, x-y+2/3, z+2/3 Cell ( 100, 100, 100, 90, 90, 90) Vol1e+06 Orth mat | 100, 6.123e-15, 6.123e-15| | 0, 100, 1.608e-14| | 0, 0, 100| Frac mat | 0.01,-6.123e-19,-6.123e-19| | 0, 0.01,-1.608e-18| | 0, 0, 0.01| Prod mat | 1, 1.661e-33, 1.444e-33| | 0, 1, 7.969e-33| | 0, 0, 1| Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12 Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20 146 9 3 R 3 0: x, y, z 1: -x+y, -x, z 2: -y, x-y, z 3: x+2/3, y+1/3, z+1/3 4: -x+y+2/3, -x+1/3, z+1/3 5: -y+2/3, x-y+1/3, z+1/3 6: x+1/3, y+2/3, z+2/3 7: -x+y+1/3, -x+2/3, z+2/3 8: -y+1/3, x-y+2/3, z+2/3 /spgr /spgr/cell /spgr/cell/hkl /spgr/cell/hkl/myfphi /spgr/cell/hkl/myfphi2 /spgr/cell/hkl/myfsig /spgr/cell2 F_phi F_sigF 9 1 0=0 1=1 2=2 3=3 4=4 5=5 6=6 7=7 8=8 9=9 10=10 11=11 12=12 13=13 14=14 15=15 16=16 17=17 18=18 19=19 20=20 21=21 22=22 23=23 24=24 25=25 26=26 27=27 28=28 29=29 30=30 31=31 32=32 33=33 34=34 35=35 36=36 37=37 38=38 39=39 (-1,-1,0) 14 18.0001 (-1,0,-1) 3 99 (-1,1,1) 3 261 (0,-1,1) 3 261 (0,0,0) 0 0 (0,1,-1) 3 99 (1,-1,-1) 3 99 (1,0,1) 3 261 (1,1,0) 14 342 done fft done fft HKL = ( -2, -2, 0) 26 18: 26 18: 26 18 HKL = ( -2, -1, -1) 23 279: 23 279: 23 279 HKL = ( -2, -1, 2) 22 126: 22 126: 22 126 HKL = ( -2, 0, -2) 5 315: 5 315: 5 315 HKL = ( -2, 0, 1) 6 162: 6 162: 6 162 HKL = ( -2, 1, 0) 14 18: 14 18: 14 18 HKL = ( -2, 2, -1) 6 198: 6 198: 6 198 HKL = ( -2, 2, 2) 5 45: 5 45: 5 45 HKL = ( -1, -2, -2) 18 234: 18 234: 18 234 HKL = ( -1, -2, 1) 17 81: 17 81: 17 81 HKL = ( -1, -1, 0) 14 342: 14 342: 14 342 HKL = ( -1, 0, -1) 3 261: 3 261: 3 261 HKL = ( -1, 0, 2) 4 108: 4 108: 4 108 HKL = ( -1, 1, -2) 4 252: 4 252: 4 252 HKL = ( -1, 1, 1) 3 99: 3 99: 3 99 HKL = ( -1, 2, 0) 14 342: 14 342: 14 342 HKL = ( 0, -2, -1) 6 198: 6 198: 6 198 HKL = ( 0, -2, 2) 5 45: 5 45: 5 45 HKL = ( 0, -1, -2) 4 252: 4 252: 4 252 HKL = ( 0, -1, 1) 3 99: 3 99: 3 99 HKL = ( 0, 0, 0) 0 0:1.72e-06 0:3.03e-07 0 HKL = ( 0, 1, -1) 3 261: 3 261: 3 261 HKL = ( 0, 1, 2) 4 108: 4 108: 4 108 HKL = ( 0, 2, -2) 5 315: 5 315: 5 315 HKL = ( 0, 2, 1) 6 162: 6 162: 6 162 HKL = ( 1, -2, 0) 14 18: 14 18: 14 18 HKL = ( 1, -1, -1) 3 261: 3 261: 3 261 HKL = ( 1, -1, 2) 4 108: 4 108: 4 108 HKL = ( 1, 0, -2) 4 252: 4 252: 4 252 HKL = ( 1, 0, 1) 3 99: 3 99: 3 99 HKL = ( 1, 1, 0) 14 18: 14 18: 14 18 HKL = ( 1, 2, -1) 17 279: 17 279: 17 279 HKL = ( 1, 2, 2) 18 126: 18 126: 18 126 HKL = ( 2, -2, -2) 5 315: 5 315: 5 315 HKL = ( 2, -2, 1) 6 162: 6 162: 6 162 HKL = ( 2, -1, 0) 14 342: 14 342: 14 342 HKL = ( 2, 0, -1) 6 198: 6 198: 6 198 HKL = ( 2, 0, 2) 5 45: 5 45: 5 45 HKL = ( 2, 1, -2) 22 234: 22 234: 22 234 HKL = ( 2, 1, 1) 23 81: 23 81: 23 81 HKL = ( 2, 2, 0) 26 342: 26 342: 26 342 0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491 0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739 0.225 0.111 0.225 -0.111 -0.225 0.112 0.111 0.338 0.166 0.337 -0.166 -0.337 0.166 0.165 0.506 0.245 0.506 -0.245 -0.506 0.245 0.244 0.759 0.355 0.759 -0.355 -0.759 0.355 0.354 1.14 0.494 1.14 -0.494 -1.14 0.494 0.494 1.71 0.644 1.71 -0.644 -1.71 0.644 0.644 2.56 0.771 2.56 -0.771 -2.56 0.772 0.771 3.84 0.858 3.84 -0.858 -3.84 0.884 0.858 5.77 0.91 5.77 -0.91 -5.77 0.938 0.91 8.65 0.94 8.65 -0.94 -8.65 1.45 0.94 13 0.959 13 -0.959 -13 1.69 0.959 19.5 0.972 19.5 -0.972 -19.5 1.44 0.972 29.2 0.981 29.2 -0.981 -29.2 1.28 0.981 43.8 0.987 43.8 -0.987 -43.8 1.18 0.987 0.1 0.499 0.0498 0.0107 0.499 -0.0498 0.0107 0.0323 0.5 0.0161 0.00849 0.5 -0.0161 0.00849 0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828 0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826 0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826 0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826 0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826 0HKL = ( 0, 0, 0) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501 1HKL = ( 0, 0, 3) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151 2HKL = ( 0, 1, -4) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25 3HKL = ( 0, 1, -1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 4HKL = ( 0, 1, 2) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45 5HKL = ( 0, 2, -2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55 6HKL = ( 0, 2, 1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 7HKL = ( 0, 2, 4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 8HKL = ( 0, 3, -3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85 9HKL = ( 0, 3, 0) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951 10HKL = ( 0, 3, 3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501 11HKL = ( 0, 4, -1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151 12HKL = ( 0, 4, 2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25 13HKL = ( 1, 1, -3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 14HKL = ( 1, 1, 0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45 15HKL = ( 1, 1, 3) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55 16HKL = ( 1, 2, -4) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 17HKL = ( 1, 2, -1) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 18HKL = ( 1, 2, 2) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85 19HKL = ( 1, 3, -2) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951 20HKL = ( 1, 3, 1) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501 21HKL = ( 1, 4, 0) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151 22HKL = ( 2, 1, -2) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25 23HKL = ( 2, 1, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 24HKL = ( 2, 1, 4) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45 25HKL = ( 2, 2, -3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55 26HKL = ( 2, 2, 0) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 27HKL = ( 2, 2, 3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 28HKL = ( 2, 3, -1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85 29HKL = ( 2, 3, 2) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951 30HKL = ( 2, 4, -2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501 31HKL = ( 2, 4, 1) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151 32HKL = ( 3, 1, -1) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25 33HKL = ( 3, 1, 2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 34HKL = ( 3, 2, -2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45 35HKL = ( 3, 2, 1) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55 36HKL = ( 3, 3, 0) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 37HKL = ( 4, 1, 0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 38HKL = ( 4, 2, -1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85 39HKL = ( 4, 2, 2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951 Enter spacegroup: 1 1 1 P 1 0: x, y, z 1 0 0 3825 1 0 1 3825 1 0 2 3825 1 0 3 3825 1 0 4 3825 1 0 5 3825 1 0 6 3825 1 0 7 3825 1 0 8 3825 P 1 -0.0001 -0.0001 -0.0001 0.9999 0.9999 0.9999 0 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 1 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 2 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 3 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 4 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 5 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 6 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 7 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 512 512 512 1 N 512 0 0 0 1 2 3 4 5 6 7 1 10 11 12 13 14 15 16 17 2 20 21 22 23 24 25 26 27 3 30 31 32 33 34 35 36 37 4 40 41 42 43 44 45 46 47 5 50 51 52 53 54 55 56 57 6 60 61 62 63 64 65 66 67 7 70 71 72 73 74 75 76 77 1 0 100 101 102 103 104 105 106 107 1 110 111 112 113 114 115 116 117 2 120 121 122 123 124 125 126 127 3 130 131 132 133 134 135 136 137 4 140 141 142 143 144 145 146 147 5 150 151 152 153 154 155 156 157 6 160 161 162 163 164 165 166 167 7 170 171 172 173 174 175 176 177 2 0 200 201 202 203 204 205 206 207 1 210 211 212 213 214 215 216 217 2 220 221 222 223 224 225 226 227 3 230 231 232 233 234 235 236 237 4 240 241 242 243 244 245 246 247 5 250 251 252 253 254 255 256 257 6 260 261 262 263 264 265 266 267 7 270 271 272 273 274 275 276 277 3 0 300 301 302 303 304 305 306 307 1 310 311 312 313 314 315 316 317 2 320 321 322 323 324 325 326 327 3 330 331 332 333 334 335 336 337 4 340 341 342 343 344 345 346 347 5 350 351 352 353 354 355 356 357 6 360 361 362 363 364 365 366 367 7 370 371 372 373 374 375 376 377 4 0 400 401 402 403 404 405 406 407 1 410 411 412 413 414 415 416 417 2 420 421 422 423 424 425 426 427 3 430 431 432 433 434 435 436 437 4 440 441 442 443 444 445 446 447 5 450 451 452 453 454 455 456 457 6 460 461 462 463 464 465 466 467 7 470 471 472 473 474 475 476 477 5 0 500 501 502 503 504 505 506 507 1 510 511 512 513 514 515 516 517 2 520 521 522 523 524 525 526 527 3 530 531 532 533 534 535 536 537 4 540 541 542 543 544 545 546 547 5 550 551 552 553 554 555 556 557 6 560 561 562 563 564 565 566 567 7 570 571 572 573 574 575 576 577 6 0 600 601 602 603 604 605 606 607 1 610 611 612 613 614 615 616 617 2 620 621 622 623 624 625 626 627 3 630 631 632 633 634 635 636 637 4 640 641 642 643 644 645 646 647 5 650 651 652 653 654 655 656 657 6 660 661 662 663 664 665 666 667 7 670 671 672 673 674 675 676 677 7 0 700 701 702 703 704 705 706 707 1 710 711 712 713 714 715 716 717 2 720 721 722 723 724 725 726 727 3 730 731 732 733 734 735 736 737 4 740 741 742 743 744 745 746 747 5 750 751 752 753 754 755 756 757 6 760 761 762 763 764 765 766 767 7 770 771 772 773 774 775 776 777 Enter spacegroup: 19 4 4 P 2ac 2ab 0: x, y, z 1: x+1/2, -y+1/2, -z 2: -x, y+1/2, -z+1/2 3: -x+1/2, -y, z+1/2 1 0 0 0 1 0 1 90 1 0 2 0 1 0 3 90 1 0 4 0 1 0 5 90 1 0 6 0 1 0 7 90 1 0 8 0 P 21 21 21 -0.0001 -0.0001 -0.0001 0.9999 0.2501 0.9999 0 0 11111111 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 1 0 11111111 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 2 0 11110000 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 3 0 00000000 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 4 0 00000000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 5 0 11111111 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 6 0 11110000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 7 0 00000000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 512 512 128 4 N 512 0 0 0 1 2 3 4 5 6 7 1 10 11 12 13 14 15 16 17 2 20 21 22 23 24 25 26 27 3 410 417 416 415 414 413 412 411 4 4 3 2 1 0 7 6 5 5 14 13 12 11 10 17 16 15 6 24 23 22 21 20 27 26 25 7 414 415 416 417 410 411 412 413 1 0 100 101 102 103 104 105 106 107 1 110 111 112 113 114 115 116 117 2 120 121 122 123 124 125 126 127 3 510 517 516 515 514 513 512 511 4 500 507 506 505 504 503 502 501 5 714 713 712 711 710 717 716 715 6 324 325 326 327 320 321 322 323 7 314 315 316 317 310 311 312 313 2 0 200 201 202 203 200 201 202 203 1 210 211 212 213 214 215 216 217 2 220 221 222 223 224 225 226 227 3 610 617 616 615 614 613 612 611 4 600 603 602 601 600 603 602 601 5 614 613 612 611 610 617 616 615 6 224 225 226 227 220 221 222 223 7 214 215 216 217 210 211 212 213 3 0 104 105 106 107 100 101 102 103 1 310 311 312 313 314 315 316 317 2 320 321 322 323 324 325 326 327 3 710 717 716 715 714 713 712 711 4 504 503 502 501 500 507 506 505 5 514 513 512 511 510 517 516 515 6 124 125 126 127 120 121 122 123 7 114 115 116 117 110 111 112 113 4 0 4 5 6 7 0 1 2 3 1 410 411 412 413 414 415 416 417 2 20 27 26 25 24 23 22 21 3 10 17 16 15 14 13 12 11 4 0 7 6 5 4 3 2 1 5 414 413 412 411 410 417 416 415 6 24 25 26 27 20 21 22 23 7 14 15 16 17 10 11 12 13 5 0 500 501 502 503 504 505 506 507 1 510 511 512 513 514 515 516 517 2 120 127 126 125 124 123 122 121 3 110 117 116 115 114 113 112 111 4 100 107 106 105 104 103 102 101 5 314 313 312 311 310 317 316 315 6 324 323 322 321 320 327 326 325 7 714 715 716 717 710 711 712 713 6 0 600 601 602 603 600 601 602 603 1 610 611 612 613 614 615 616 617 2 220 227 226 225 224 223 222 221 3 210 217 216 215 214 213 212 211 4 200 203 202 201 200 203 202 201 5 214 213 212 211 210 217 216 215 6 224 223 222 221 220 227 226 225 7 614 615 616 617 610 611 612 613 7 0 504 505 506 507 500 501 502 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-z+1/4, -y+3/4, -x+3/4 36: z+1/4, y+3/4, -x+3/4 37: -y+1/2, z, -x+1/2 38: -y+1/2, -z, x+1/2 39: z+1/4, -y+3/4, x+3/4 40: -z+1/4, y+3/4, x+3/4 41: y+1/2, z, x+1/2 42: x+3/4, -z+1/4, y+3/4 43: -z, -x+1/2, y+1/2 44: z, x+1/2, y+1/2 45: -x+3/4, z+1/4, y+3/4 46: y+3/4, -x+3/4, z+1/4 47: -x+1/2, -y+1/2, z 48: x+1/2, y, z+1/2 49: -y+1/4, x+3/4, z+3/4 50: y+1/4, x+3/4, -z+3/4 51: -y+1/4, -x+3/4, -z+3/4 52: x+1/2, -y, -z+1/2 53: -x+1/2, y, -z+1/2 54: -x+3/4, -z+3/4, -y+1/4 55: -z+1/2, x+1/2, -y 56: z+1/2, -x+1/2, -y 57: x+3/4, z+3/4, -y+1/4 58: y, -z+1/2, -x+1/2 59: -z+3/4, -y+1/4, -x+3/4 60: z+3/4, y+1/4, -x+3/4 61: -y, z+1/2, -x+1/2 62: -y, -z+1/2, x+1/2 63: z+3/4, -y+1/4, x+3/4 64: -z+3/4, y+1/4, x+3/4 65: y, z+1/2, x+1/2 66: x+3/4, -z+3/4, y+1/4 67: -z+1/2, -x+1/2, y 68: z+1/2, x+1/2, y 69: -x+3/4, z+3/4, y+1/4 70: y+1/4, -x+3/4, z+3/4 71: -x+1/2, -y, z+1/2 72: x, y+1/2, z+1/2 73: -y+3/4, x+1/4, z+3/4 74: y+3/4, x+1/4, -z+3/4 75: -y+3/4, -x+1/4, -z+3/4 76: x, -y+1/2, -z+1/2 77: -x, y+1/2, -z+1/2 78: -x+1/4, -z+3/4, -y+3/4 79: -z+1/2, x, -y+1/2 80: z+1/2, -x, -y+1/2 81: x+1/4, z+3/4, -y+3/4 82: y+1/2, -z+1/2, -x 83: -z+3/4, -y+3/4, -x+1/4 84: z+3/4, y+3/4, -x+1/4 85: -y+1/2, z+1/2, -x 86: -y+1/2, -z+1/2, x 87: z+3/4, -y+3/4, x+1/4 88: -z+3/4, y+3/4, x+1/4 89: y+1/2, z+1/2, x 90: x+1/4, -z+3/4, y+3/4 91: -z+1/2, -x, y+1/2 92: z+1/2, x, y+1/2 93: -x+1/4, z+3/4, y+3/4 94: y+3/4, -x+1/4, z+3/4 95: -x, -y+1/2, z+1/2 1 0 0 0 1 0 1 0 1 0 2 0 1 0 3 0 1 0 4 0 1 0 5 0 1 0 6 0 1 0 7 0 1 0 8 0 F 41 3 2 -0.0001 -0.0001 -0.0001 0.1251 0.1251 0.9999 0 0 1222212000 1 01210000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 1 0 00200000 1 06030600 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 2 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 3 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 4 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 5 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 6 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 7 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 512 512 12 96 N 512 0 0 0 1 2 3 4 3 2 1 1 1 11 12 13 3 13 12 11 2 2 102 2 102 2 102 2 102 3 3 13 12 11 1 11 12 13 4 4 3 2 1 0 1 2 3 5 3 13 12 11 1 11 12 13 6 2 102 2 102 2 102 2 102 7 1 11 12 13 3 13 12 11 1 0 1 11 102 13 3 13 102 11 1 11 111 11 113 13 115 13 113 2 12 11 1 11 12 13 3 13 3 13 113 11 111 11 113 13 115 4 3 13 102 11 1 11 102 13 5 13 115 13 113 11 111 11 113 6 12 13 3 13 12 11 1 11 7 11 113 13 115 13 113 11 111 2 0 2 12 2 12 2 12 2 12 1 102 11 1 11 102 13 3 13 2 2 1 0 1 2 3 4 3 3 102 11 1 11 102 13 3 13 4 2 12 2 12 2 12 2 12 5 102 13 3 13 102 11 1 11 6 2 3 4 3 2 1 0 1 7 102 13 3 13 102 11 1 11 3 0 3 13 102 11 1 11 102 13 1 13 113 11 111 11 113 13 115 2 12 11 1 11 12 13 3 13 3 11 111 11 113 13 115 13 113 4 1 11 102 13 3 13 102 11 5 11 113 13 115 13 113 11 111 6 12 13 3 13 12 11 1 11 7 13 115 13 113 11 111 11 113 4 0 4 3 2 1 0 1 2 3 1 3 13 12 11 1 11 12 13 2 2 102 2 102 2 102 2 102 3 1 11 12 13 3 13 12 11 4 0 1 2 3 4 3 2 1 5 1 11 12 13 3 13 12 11 6 2 102 2 102 2 102 2 102 7 3 13 12 11 1 11 12 13 5 0 3 13 102 11 1 11 102 13 1 13 115 13 113 11 111 11 113 2 12 13 3 13 12 11 1 11 3 11 113 13 115 13 113 11 111 4 1 11 102 13 3 13 102 11 5 11 111 11 113 13 115 13 113 6 12 11 1 11 12 13 3 13 7 13 113 11 111 11 113 13 115 6 0 2 12 2 12 2 12 2 12 1 102 13 3 13 102 11 1 11 2 2 3 4 3 2 1 0 1 3 102 13 3 13 102 11 1 11 4 2 12 2 12 2 12 2 12 5 102 11 1 11 102 13 3 13 6 2 1 0 1 2 3 4 3 7 102 11 1 11 102 13 3 13 7 0 1 11 102 13 3 13 102 11 1 11 113 13 115 13 113 11 111 2 12 13 3 13 12 11 1 11 3 13 115 13 113 11 111 11 113 4 3 13 102 11 1 11 102 13 5 13 113 11 111 11 113 13 115 6 12 11 1 11 12 13 3 13 7 11 111 11 113 13 115 13 113 /unnamed/unnamed 1/unnamed 1/GerE native and MAD.. /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset/myanom /unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1 /unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1/native /unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1/native/[FP SIGFP] /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst/newdset 0 70.7423 2.07666 103.365 nan nan 100 nan nan 73.3389 nan nan 200 203.057 8.09188 168.066 195.651 nan 0 70.7423 2.07666 1 210.693 5.80592 2 155.308 4.17265 3 243.38 4.32522 4 166.253 3.23629 5 159.286 2.8669 6 518.022 9.8943 7 262.124 5.12788 8 98.9633 2.1326 9 273.992 4.65402 10 370.863 7.19511 11 498.77 19.3494 12 134.468 4.71436 13 200.691 6.55325 14 153.816 4.45381 15 302.506 8.90047 16 340.611 8.26537 17 169.787 3.86266 18 205.747 4.30168 19 251.76 4.90499 20 463.756 7.79415 21 400.014 9.88921 23 201.949 5.6487 24 387.946 9.68582 25 410.748 10.6504 26 294.74 6.37374 27 353.49 7.74755 28 73.1097 2.02682 29 585.084 11.582 30 143.967 2.45953 34 236.906 6.9979 35 14.4916 6.09006 36 11.3722 5.14616 38 258.366 7.98493 39 429.828 14.0028 40 240.329 4.95254 41 187.062 3.94724 42 56.5045 1.89671 43 180.542 4.02937 44 261.733 5.5876 45 294.5 5.86326 49 457.419 10.8841 50 408.232 7.93283 51 341.198 5.77211 52 440.2 10.4069 53 197.765 5.38436 54 420.706 11.721 55 106.306 2.13348 56 194.349 3.83442 57 234.073 4.29427 58 335.054 6.4002 59 303.984 6.0466 64 291.639 9.07427 65 317.031 9.44291 69 225.314 5.81655 70 154.913 2.99977 71 288.161 5.09836 72 132.212 3.28277 73 270.867 7.69138 74 420.558 7.30269 75 157.846 2.67657 76 425.136 7.88306 81 303.355 7.07044 82 235.122 4.49281 85 91.2913 1.9943 86 316.887 8.34726 87 530.741 9.12017 88 430.57 7.2387 89 80.7979 1.79496 90 372.999 14.1441 91 503.073 7.7872 96 331.679 9.73111 97 62.4678 1.99793 98 105.752 3.39542 103 305.358 6.18893 104 198.384 4.71641 105 268.25 11.0835 106 231.659 5.19082 107 172.524 4.72967 108 94.981 1.47028 109 93.3357 1.70497 110 83.3719 1.68722 115 314.922 10.0509 116 491.145 18.3558 117 167.1 5.96173 121 214.949 4.98368 122 444.516 9.67995 123 452.517 9.67054 124 81.2368 1.80138 125 264.452 5.70006 126 370.153 6.105 127 674.266 10.0882 132 108.77 5.6867 133 266.765 12.0651 134 372.003 17.3403 140 51.9305 1.81548 141 103.811 3.28859 144 327.009 7.31659 145 173.559 4.38475 146 110.773 2.41283 147 290.128 5.66391 148 642.149 12.929 149 526.596 7.82135 155 308.841 8.61132 156 345.791 7.05095 161 375.585 14.2029 162 147.241 3.22654 163 211.339 4.72662 164 288.753 5.37698 165 196.511 3.84674 166 538.714 9.78599 167 54.297 1.31499 168 159.746 2.85775 174 517.104 15.8256 175 141.013 6.20604 180 295.773 8.14584 181 261.333 5.36355 182 300.642 6.1451 183 103.713 3.26925 184 321.54 9.53196 185 233.288 7.32277 186 95.9327 2.61227 187 150.844 3.43964 188 232.77 4.47198 189 325.122 6.78508 194 105.797 3.0312 195 215.867 3.981 196 157.743 3.71017 200 203.057 8.09188 201 394.169 7.83464 202 107.406 1.96361 203 411.194 9.23368 204 306.616 5.85685 205 146.474 3.8123 206 395.729 7.2991 211 215.018 5.86235 212 585.139 14.7887 213 291.975 7.5276 217 275.749 6.78104 218 179.005 3.74607 219 373.339 5.66859 220 110.461 3.21128 221 214.323 6.83426 222 114.248 2.31653 223 230.495 4.87174 224 118.638 2.09394 228 210.829 4.78403 229 426.965 6.8321 230 564.92 8.57438 231 36.0392 2.52454 232 164.199 3.54009 233 84.9836 2.38758 234 363.713 6.36501 235 353.324 6.8924 236 244.725 4.93726 237 637.017 9.15928 238 180.283 3.57325 242 33.5657 2.46268 243 126.998 3.07574 244 126.06 2.7935 246 181.903 6.19685 247 160.701 3.6419 248 220.378 4.20392 249 188.278 3.39476 250 51.9949 1.6333 251 391.744 6.74726 252 171.885 3.29861 253 380.432 6.03178 254 235.13 5.96829 255 416.849 9.22704 256 333.567 8.75232 257 209.151 4.33178 258 406.056 6.72193 259 265.519 5.60743 260 601.759 10.4998 261 285.782 4.78037 262 392.427 6.31677 263 109.362 3.72237 264 454.01 20.3205 265 276.036 6.50774 266 109.41 2.2785 267 332.846 8.06969 268 212.278 4.87651 269 127.946 2.59437 270 493.986 8.57711 271 120.353 2.35367 272 357.281 5.76326 273 103.811 2.43831 274 226.272 4.31441 275 250.711 4.19798 276 148.369 2.28919 277 278.103 5.30523 278 500.028 9.48356 279 100.929 8.23301 280 577.698 12.9814 281 67.3843 1.68901 ---------------------------------------- 0.00446518 0.111109 0.110185 HKL = ( -36, 0, 1) 8192.51 11692.8 1346.37 7982.92 0.105365 HKL = ( -33, 7, 1) 8192.51 12590.2 2913.58 8458.8 0.0934704 HKL = ( -31, 5, 8) 13755.8 15111 11379.2 12650.3 0.10341 HKL = ( -30, 10, 5) 9974.24 12973.7 3834.92 8858.62 0.0978661 HKL = ( -28, 0, 15) 9974.24 14125.5 7472.48 10581.5 0.0991349 HKL = ( -27, 1, 16) 9974.24 13853.1 6504.81 10045.1 0.100512 HKL = ( -26, 0, 17) 9974.24 13563.5 5544.68 9642.15 0.0532501 HKL = ( -25, 1, 1) 37852.8 28009.2 30216.8 39262.4 0.0972679 HKL = ( -25, 13, 1) 9974.24 14255.7 7955.4 10822.9 0.104094 HKL = ( -24, 8, 16) 8192.51 12838.2 3491.9 8696.31 0.0583518 HKL = ( -23, 7, 4) 37852.8 25900.3 31404.2 35642.7 0.0711351 HKL = ( -22, 2, 14) 26731.9 21287.5 30750.2 28509.8 0.0974844 HKL = ( -22, 14, 7) 9974.24 14208.4 7778.66 10744.7 0.075347 HKL = ( -21, 9, 11) 26731.9 19955.3 28627.6 26591.3 0.0590435 HKL = ( -20, 4, 12) 37852.8 25626.9 31530.5 35036.2 0.108763 HKL = ( -20, 16, 8) 8192.51 11950.6 1715.28 8050.22 0.104907 HKL = ( -19, 9, 18) 8192.51 12679 3113.32 8542.95 0.0375176 HKL = ( -18, 4, 7) 18542.4 35656.1 27503.8 15740.9 0.104818 HKL = ( -18, 14, 13) 8192.51 12696.4 3153.4 8561.51 0.0469375 HKL = ( -17, 9, 4) 32508.1 30857.8 28623.8 40378.7 0.0314355 HKL = ( -16, 2, 8) 18542.4 39143.7 28522.2 9874.69 0.0607448 HKL = ( -16, 12, 4) 30117.7 24966.6 31787.3 33279.4 0.044314 HKL = ( -15, 5, 11) 32508.1 32125.2 28089.7 36291.7 0.110042 HKL = ( -15, 15, 14) 8192.51 11718.5 1380.34 7986.2 0.0334512 HKL = ( -14, 8, 2) 18542.4 37951.6 27974.4 8766.13 0.0269035 HKL = ( -13, 1, 9) 18542.4 41962.4 30765.3 20977.5 0.0459703 HKL = ( -13, 11, 1) 32508.1 31319.1 28412.8 39389.2 0.0416336 HKL = ( -12, 2, 13) 32508.1 33473.9 27696 30347.4 0.0530454 HKL = ( -12, 12, 5) 37852.8 28097.3 30163.6 39384.8 0.017622 HKL = ( -11, 5, 3) 54998.3 48384.7 42767.3 56982.9 0.0693985 HKL = ( -11, 15, 2) 30117.7 21862.3 31314 28684.1 0.10963 HKL = ( -10, 4, 23) 8192.51 11792.7 1481.93 8001.28 0.0764436 HKL = ( -10, 16, 3) 26731.9 19622.4 27900.6 25822 0.040418 HKL = ( -9, 7, 11) 32508.1 34104.2 27581.2 26313.8 0.103509 HKL = ( -9, 19, 4) 9974.24 12953.8 3783.52 8833.25 0.0277876 HKL = ( -8, 8, 6) 18542.4 41397.1 30199 18734.2 0.00555184 HKL = ( -7, 1, 3) 54998.3 58228.7 104762 70099.1 0.0510898 HKL = ( -7, 9, 12) 37852.8 28953.1 29651.8 40439 0.0504644 HKL = ( -6, 0, 16) 37852.8 29232.3 29489 40743.9 0.0304743 HKL = ( -6, 10, 3) 18542.4 39725.3 28871.2 11158.5 0.0634019 HKL = ( -5, 1, 18) 30117.7 23969.2 31998.2 31138 0.0399681 HKL = ( -5, 11, 6) 32508.1 34340.4 27550.3 24819.8 0.0140018 HKL = ( -4, 2, 8) 54998.3 51148.3 52565.4 64107.5 0.0891601 HKL = ( -4, 10, 18) 13755.8 16144.1 15807.3 14701.5 0.0149742 HKL = ( -3, 3, 8) 54998.3 50390.8 49492.6 62652.2 0.101858 HKL = ( -3, 11, 19) 9974.24 13286.3 4698.24 9282.7 0.0790299 HKL = ( -2, 2, 20) 18989.1 18858.9 25920.6 22909.2 0.0612331 HKL = ( -2, 12, 11) 30117.7 24780.3 31844.8 32887.2 0.0887993 HKL = ( -1, 3, 21) 13755.8 16233.7 16191.6 14866.1 0.0723943 HKL = ( -1, 13, 12) 26731.9 20880.1 30228.5 28217.1 0.0168246 HKL = ( 0, 4, 8) 54998.3 48980.3 44570.2 59260.5 0.101681 HKL = ( 0, 12, 18) 9974.24 13322.4 4804.11 9321.48 0.107614 HKL = ( 1, 3, 23) 8192.51 12163.2 2067.59 8147.78 0.06861 HKL = ( 1, 13, 11) 30117.7 22128.4 31511.9 28801.8 0.00650879 HKL = ( 2, 4, 3) 54998.3 57380 95350.2 70004.2 0.0722841 HKL = ( 2, 12, 13) 26731.9 20915.5 30278 28249.7 0.0688554 HKL = ( 3, 3, 18) 30117.7 22045.2 31454.1 28750.1 0.0554132 HKL = ( 3, 13, 7) 37852.8 27094.8 30761.2 37807.7 0.00661693 HKL = ( 4, 4, 2) 54998.3 57284.9 94367.1 69967 0.0741674 HKL = ( 4, 12, 13) 26731.9 20319.7 29330.4 27408.5 0.103648 HKL = ( 5, 3, 22) 8192.51 12926.3 3712.75 8801.85 0.0819167 HKL = ( 5, 13, 13) 18989.1 18041.8 23326.4 19900.3 0.0333312 HKL = ( 6, 4, 11) 18542.4 38021.5 28000.6 8737.15 0.060362 HKL = ( 6, 14, 5) 30117.7 25113.7 31736.8 33649 0.0470999 HKL = ( 7, 5, 13) 32508.1 30781 28660.6 40497 0.0895678 HKL = ( 7, 15, 11) 13755.8 16043.5 15374.3 14503.7 0.0211706 HKL = ( 8, 6, 5) 54998.3 45820.7 36543.7 46649.6 0.0872991 HKL = ( 8, 16, 8) 18989.1 16611.8 17794.7 15635.4 0.0686317 HKL = ( 9, 7, 15) 30117.7 22121 31506.9 28797.4 0.0130499 HKL = ( 10, 0, 4) 54998.3 51900.8 55958.6 65591.3 0.0879737 HKL = ( 10, 8, 17) 13755.8 16440.7 17073.5 15290.4 0.105274 HKL = ( 11, 1, 21) 8192.51 12607.8 2952.62 8476.71 0.091913 HKL = ( 11, 11, 15) 13755.8 15476.4 12931.4 13357 0.026015 HKL = ( 12, 4, 6) 18542.4 42538.4 31408.1 25007.8 0.0794919 HKL = ( 12, 14, 8) 18989.1 18725.7 25530.5 22319.9 0.0471661 HKL = ( 13, 7, 9) 32508.1 30749.7 28675.7 40541.6 0.0411493 HKL = ( 14, 0, 10) 32508.1 33723.6 27645 28925.1 0.0593249 HKL = ( 14, 10, 8) 37852.8 25516.5 31578.5 34763.2 0.0265406 HKL = ( 15, 5, 1) 18542.4 42196.7 31018.6 22594.3 0.0950212 HKL = ( 15, 17, 0) 13755.8 14755.7 9911.55 11900.1 0.0789176 HKL = ( 16, 8, 13) 18989.1 18891.4 26013.8 23036 0.0866121 HKL = ( 17, 3, 16) 18989.1 16787.8 18527.3 16029.7 0.101267 HKL = ( 17, 17, 1) 9974.24 13407.3 5058.53 9418.13 0.0547821 HKL = ( 18, 10, 1) 37852.8 27358.5 30606.6 38319.8 0.078987 HKL = ( 19, 5, 13) 18989.1 18871.3 25956.2 22954.8 0.0391069 HKL = ( 20, 2, 3) 32508.1 34797.2 27509.6 21861.8 0.0967129 HKL = ( 20, 14, 6) 9974.24 14377.6 8418.14 11084.5 0.0807762 HKL = ( 21, 11, 6) 18989.1 18360.3 24393.9 20916 0.0730158 HKL = ( 22, 8, 7) 26731.9 20682 29935.5 27992.4 0.0669275 HKL = ( 23, 7, 5) 30117.7 22707.1 31818.6 29293.6 0.0612073 HKL = ( 24, 6, 2) 30117.7 24790.1 31842 32923.9 0.110345 HKL = ( 25, 5, 14) 8192.51 11664 1308.99 7978.51 0.10609 HKL = ( 26, 6, 12) 8192.51 12450.9 2617.08 8354.42 0.103605 HKL = ( 27, 11, 5) 8192.51 12934.8 3734.73 8811 0.0990591 HKL = ( 29, 3, 9) 9974.24 13869.2 6560.4 10080.9 0.103474 HKL = ( 31, 1, 8) 9974.24 12960.9 3801.72 8842.85 0.100209 HKL = ( 34, 2, 0) 9974.24 13626.8 5747.88 9727.54 




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZDUMP            version 4.2       : 10/11/00##
 ###############################################################
 User: cowtan  Run date:  8/10/02  Run time:10:25:56


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.




  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: HKLIN      Filename: junk.mtz


 
 ***  Warning
 From LROPEN : Column  27 Label anom.F_sigF_ano.covF+-        has unrecognised type (C) - set to R
 
 * Title:
 
 GerE native and MAD..
 
 * Number of Datasets =   4
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 Gere:native /
          native
            108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
             1.40000
        2 Gere:Se_met_deriv /
          SEinfl
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98100
        4 Gere:Se_met_deriv / xtal
          SEpeak
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98000
        4 proj /
          dset
             10.0000   20.0000   30.0000   90.0000   90.0000   90.0000
             1.76000
 
 * Number of Columns =  27
 
 * Number of Reflections =  25739
 
 * Missing value set to NaN in input mtz  file
 
 * HISTORY for current MTZ file :
 
 From FREERFLAG, 11/ 4/98 14:21:06 with fraction 0.050
 From MTZUTILS, 11/ 3/98 15:36:47 after history:
 From MLPHARE, 10/26/98 15:35:29
 From NA4TOMTZ, 12/ 1/00 11:51:15
  data from CAD on 17/ 1/01
 
 * Column Labels :
 
 H K L FSEinfl SIGFSEinfl DSEinfl SIGDSEinfl F(+)SEinfl SIGF(+)SEinfl F(-)SEinfl
 SIGF(-)SEinfl FSEpeak SIGFSEpeak DSEpeak SIGDSEpeak F(+)SEpeak SIGF(+)SEpeak
 F(-)SEpeak SIGF(-)SEpeak FP SIGFP FreeR_flag anom.F_sigF_ano.F+
 anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F- anom.F_sigF_ano.sigF-
 anom.F_sigF_ano.covF+-
 
 * Column Types :
 
 H H H F Q D Q F Q F Q F Q D Q F Q F Q F Q I G L G L R
 
 * Associated datasets :
 
    1   1   1   2   2   2   2   2   2   2   2   3   3   3   3   3   3   3   3   1   1   1   4   4   4   4   4
 
 * Cell Dimensions :
 
   108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
 
 *  Resolution Range :
 
      0.00020     0.21675      (   70.711 -     2.148 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = C2  (number     5)
 


 OVERALL FILE STATISTICS for resolution range   0.000 -   0.217
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -50      50      0  100.00     -1.9     19.0  70.71   2.15   H  H
   2 NONE     0      28      0  100.00     10.5     10.5  70.71   2.15   H  K
   3 NONE     0      33      0  100.00     12.6     12.6  70.71   2.15   H  L
   4 NONE   12.9   738.1 14174   44.93   117.62   117.62  28.29   2.75   F  FSEinfl
   5 NONE    1.2    29.2 14174   44.93     6.73     6.73  28.29   2.75   Q  SIGFSEinfl
   6 NONE -136.3   142.3 15242   40.78    -0.34    11.33  24.75   2.75   D  DSEinfl
   7 NONE    2.4    54.2 15242   40.78    12.79    12.79  24.75   2.75   Q  SIGDSEinfl
   8 NONE   11.5   746.7 14293   44.47   114.00   114.00  28.29   2.75   F  F(+)SEinfl
   9 NONE    1.2    22.9 14293   44.47     8.39     8.39  28.29   2.75   Q  SIGF(+)SEinfl
  10 NONE   12.0   742.7 15123   41.24   114.45   114.45  24.75   2.75   F  F(-)SEinfl
  11 NONE    1.5    42.5 15123   41.24     8.59     8.59  24.75   2.75   Q  SIGF(-)SEinfl
  12 NONE    9.2   726.7 13739   46.62   118.35   118.35  29.66   2.75   F  FSEpeak
  13 NONE    1.1    36.0 13739   46.62     6.63     6.63  29.66   2.75   Q  SIGFSEpeak
  14 NONE  -96.7   139.2 13963   45.75    -0.33    12.73  26.97   2.75   D  DSEpeak
  15 NONE    0.0    47.6 13963   45.75    11.77    11.77  26.97   2.75   Q  SIGDSEpeak
  16 NONE    8.9   727.2 13777   46.47   114.76   114.76  29.66   2.75   F  F(+)SEpeak
  17 NONE    1.4    26.0 13777   46.47     8.31     8.31  29.66   2.75   Q  SIGF(+)SEpeak
  18 NONE   12.5   745.8 14691   42.92   115.15   115.15  24.75   2.75   F  F(-)SEpeak
  19 NONE    1.5    38.5 14691   42.92     8.47     8.47  24.75   2.75   Q  SIGF(-)SEpeak
  20 NONE    6.9   697.5   268   98.96    79.02    79.02  14.95   2.15   F  FP
  21 NONE    0.9    33.3   268   98.96     4.54     4.54  14.95   2.15   Q  SIGFP
  22 NONE    0.0    19.0     0  100.00     9.47     9.47  70.71   2.15   I  FreeR_flag
  23 NONE   16.0   692.3 25500    0.93   212.68   212.68  28.29   9.99   G  anom.F_sigF_ano.F+
  24 NONE    1.2    12.1 25500    0.93     4.24     4.24  28.29   9.99   L  anom.F_sigF_ano.sigF+
  25 NONE   28.2   703.8 25561    0.69   224.68   224.68  24.75   9.99   G  anom.F_sigF_ano.F-
  26 NONE    1.5    12.4 25561    0.69     4.28     4.28  24.75   9.99   L  anom.F_sigF_ano.sigF-
  27 BOTH     ?       ?  25739    0.00      ?        ?  -999.00   0.00   R  anom.F_sigF_ano.covF+-


 No. of reflections used in FILE STATISTICS    25739



 LIST OF REFLECTIONS
 ===================

  -50   0   1         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     2.00       ?         ?         ?         ?         ?  

  -50   0   2         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       59.42      5.88
                    19.00       ?         ?         ?         ?         ?  

  -50   0   3         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       14.52      9.31
                    17.00       ?         ?         ?         ?         ?  

  -50   0   4         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     8.00       ?         ?         ?         ?         ?  

  -50   0   5         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     9.00       ?         ?         ?         ?         ?  

  -50   0   6         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       43.94      5.84
                    11.00       ?         ?         ?         ?         ?  

  -50   0   7         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       19.11     11.45
                    18.00       ?         ?         ?         ?         ?  

  -50   0   8         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       17.15     10.66
                     4.00       ?         ?         ?         ?         ?  

  -50   2   1         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       27.64     10.34
                    11.00       ?         ?         ?         ?         ?  

  -50   2   2         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       38.85      5.87
                    13.00       ?         ?         ?         ?         ?  


 MTZDUMP:   Normal termination of mtzdump
 Times: User:       0.1s System:    0.0s Elapsed:    0:00





1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZDUMP            version 4.2       : 10/11/00##
 ###############################################################
 User: cowtan  Run date:  8/10/02  Run time:10:25:56


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.




  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: HKLIN      Filename: junk2.mtz


 
 ***  Warning
 From LROPEN : Column   8 Label anom.F_sigF_ano.covF+-        has unrecognised type (C) - set to R
 
 * Title:
 
 Created by clipper
 
 * Number of Datasets =   2
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        2 HKL / xtal
          HKL
            108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
             9.99900
        2 proj /
          dset
             10.0000   20.0000   30.0000   90.0000   90.0000   90.0000
             1.76000
 
 * Number of Columns =   8
 
 * Number of Reflections =    282
 
 * Missing value set to NaN in input mtz  file
 
 * There is no History information in this MTZ file
 
 * Column Labels :
 
 H K L anom.F_sigF_ano.F+ anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F-
 anom.F_sigF_ano.sigF- anom.F_sigF_ano.covF+-
 
 * Column Types :
 
 H H H G L G L R
 
 * Associated datasets :
 
    1   1   1   2   2   2   2   2
 
 * Cell Dimensions :
 
   108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
 
 *  Resolution Range :
 
      0.00020     0.00998      (   70.711 -    10.010 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = C  (number     5)
 


 OVERALL FILE STATISTICS for resolution range   0.000 -   0.010
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -10      10      0  100.00      0.0      4.1  70.71  10.01   H  H
   2 NONE     0       6      0  100.00      2.1      2.1  70.71  10.01   H  K
   3 NONE     0       7      0  100.00      2.7      2.7  70.71  10.01   H  L
   4 NONE   16.0   692.3    43   84.75   212.68   212.68  28.34  10.01   G  anom.F_sigF_ano.F+
   5 NONE    1.2    12.1    43   84.75     4.24     4.24  28.34  10.01   L  anom.F_sigF_ano.sigF+
   6 NONE   28.2   703.8   104   63.12   224.68   224.68  24.80  10.01   G  anom.F_sigF_ano.F-
   7 NONE    1.5    12.4   104   63.12     4.28     4.28  24.80  10.01   L  anom.F_sigF_ano.sigF-
   8 BOTH     ?       ?    282    0.00      ?        ?  -999.00   0.00   R  anom.F_sigF_ano.covF+-


 No. of reflections used in FILE STATISTICS      282



 LIST OF REFLECTIONS
 ===================

  -10   0   1      103.37      2.66       ?         ?         ?  
  -10   0   2      169.70      3.13       ?         ?         ?  
  -10   0   3      150.07      2.90       ?         ?         ?  
  -10   2   1      255.67      4.07    251.48      4.01       ?  
  -10   2   2      175.41      3.06    177.03      3.10       ?  
   -9   1   1      198.12      3.33    191.74      3.27       ?  
   -9   1   2      561.65      8.99    556.77      8.85       ?  
   -9   1   3      264.73      4.13    259.95      4.03       ?  
   -9   1   4      105.78      2.91    105.76      2.56       ?  
   -9   3   1      307.23      4.95    314.95      5.12       ?  

 MTZDUMP:   Normal termination of mtzdump
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
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  • \ref ss_ordi Ordinates include Miller indices (clipper::HKL), orthogonal and fractional coordinates (clipper::Coord_orth, clipper::Coord_frac), and grid coordinates (clipper::Coord_grid). Grids describe the storage of 3D data: The basic grid class (clipper::Grid) describes the dimensions and indexing of a 3D rectangular arrays. The unit cell grid (clipper::Grid_sampling) also provides methods for converting between fractional and grid coordinates, and the map grid (clipper::Grid_range) describes a general sampled map, which is bounded by lower and upper grid coordinates.
  • \ref ss_crys A crystal is defined by two main classes: a unit cell (clipper::Cell) and a spacegroup (clipper::Spacegroup). These are complex classes which store derived information and provide optimised methods for handling it. Two smaller `descriptor' objects provide a more compact representation for storage and transmission: The cell descriptor (clipper::Cell_descr) holds just the cell edges and angles, and the spacegroup descriptor (clipper::Spgr_descr) hold the Hall code of the spacegroup.
  • \ref ss_data Data objects hold the actual crystallographic data. They include reciprocal space data (clipper::HKL_info, clipper::HKL_data), crystallographic and non-crystallographic maps (clipper::Xmap, clipper::NXmap), and FFT maps (clipper::FFTmap) The primary design goal of the data objects is that they hide all the bookkeeping associated with crystallographic symmetry (and in real space, cell repeat). Data can be written to and read from any region of real or reciprocal space, and the unique stored copy of the data will be modified correctly. This is all achieved in a computationally efficient manner. The data objects are templates which can hold data of any type. In the case of a map, this type will usually be `double' or `float', however in the case of reciprocal space data the types are often more complex, for example `magnitude and phase' (F_phi) or Hendrickson-Lattman coefficient (ABCD).
  • \ref ss_io Input/Output objects are used to record the contents of an object in a file or restore the contents from a file. (MTZfile, MAPfile) The crystal descriptors and data objects may be used as stand-alone objects. However, the data objects are related to a particular crystal, and may be related to each other. In order to facilitate the organisation of information, all the objects have `container' variants.
    \section s_class Classes The classes which a developer will commonly encounter are as follows: \subsection ss_ordi Ordinates and grids:
    • clipper::HKL Reflection/Miller index. Constructed with 3 integers, h, k and l. Read-write access is provided to these members through the h(), k() and l() methods.
    • clipper::Coord_orth Orthogonal Angstrom coordinate, defined on some unspecified coordinate frame. Constructed from 3 real numbers, x, y, and z. Read access is provided to these members through the x(), y() and z() methods.
    • clipper::Coord_frac Fractional coordinate, defined in fractions of the cell edges. The coordinates are therefore not necessarily orthogonal. Constructed from 3 real numbers, u, v, and w, being fractions of the a, b, and c axes. Read access is provided to these members through the u(), v() and w() methods.
    • clipper::Coord_grid Grid coordinate, defined on some unspecified grid. (Ideally this object should define its own grid, but these things are used so frequently that the overhead would be unacceptable.) Constructed with 3 integers, u, v and w, being grid positions along the a, b and c axes. Read-write access is provided to these members through the u(), v() and w() methods.
    • clipper::Grid A generic grid definition. Constructed with 3 integers, nu, nv and nw, defining the size of a grid along 3 direction. Read access is provided to these members through the nu(), nv() and nw() methods. Methods are provided for simple indexing of a 3D array stored as a 1D list (Like a multidimensional local array in C, or a Fortran array with the indices reversed).
    • clipper::Grid_sampling Derived from clipper::Grid, this class is used for a grid which defines the sampling of a unit cell. Constructor as for clipper::Grid. It provides additional methods for converting between fractional and grid coordinates, and for reducing a coordinate from anywhere in crystal space to the unit cell (0-1,0-1,0-1).
    • clipper::Grid_range Derived from clipper::Grid, this class is used for defining a map grid. The map grid need not cover a unit cell, and need not be based at the origin. It is constructed by two clipper::Coord_grid's, representing the lower and upper bounds of the volume in 3D space. Methods are provided for simple indexing of a 3D array stored as a 1D list.
    \subsection ss_crys Crystal information
    • clipper::Cell_descr The cell descriptor class (clipper::Cell_descr) contains the basic information required to describe a unit cell, i.e. the cell edges a, b, and c, and the cell angles, alpha, beta and gamma. It is constructed by providing these 6 values in order. The angles may be given in degrees or radians, if they are less than pi they are assumed to be in radians. If they angles are omitted they are assumed to be 90 degrees.
    • clipper::Cell The cell class (clipper::Cell) is constructed from a cell descriptor (clipper::Cell_descr), but additionally contains derived information, including the cell volume, the orthogonalising and fractionalising matrices (for converting between orthogonal and fractional coordinates) and the metric tensors (for computing the distance between points in real space, or the resolution of a reflection in reciprocal space). It provides methods for conversion between fractional and orthogonal coordinates (frac_to_orth, orth_to_frac), calculating distances in real space (distancesq) and reflection resolutions (invresolsq).
    • clipper::Spgr_descr The spacegroup descriptor class (clipper::Spgr_descr) contains the Hall symbol, which uniquely describes the spacegroup. It can be constructed from a spacegroup number, a traditional Hermann-Maugnuin symbol, or a list of symmetry operators (not implemented).
    • clipper::Spacegroup The spacegroup class (clipper::Spacegroup) is constructed from a spacegroup descriptor (clipper::Spgr_descr), but additionally contains a list of all the symmetry operators, and tables for looking up inverses of symmetry operators. It provides methods for returning symmetry operators, along with other information such as the point group and Laue group. Symmetry operators are represented as a 3x3 matrix and 3x1 vector of either real numbers (Rsymop) or integers (Isymop). For integer symops the translation components are scaled by a factor of 12. Both real and integer symops provide methods for transforming Miller indices (sym_hkl) and fractional coordinates (sym_coord), and for calculating the phase shift associated with the symmetry transformation of a reflection (sym_phase_shift).
    \subsection ss_data Data objects Reciprocal space data The reciprocal space data object is divided into two parts: the first part (clipper::HKL_info) handles indexing of reflections and information derived from the Miller indices, and the second part contains the actual data. The reasons for this division are that it is common to have several lists of information for each reflection, so a single list of Miller indices can be used for several lists of data. This also allows the use of optimised tables for looking up reflections, without wasting space duplicating them for several data lists. However, if reciprocal space data are stored which do not have the same list of Miller indices, it is quite possible to provide several clipper::HKL_info objects, one for each list of data.
    • clipper::HKL_info The reflection indexing class (clipper::HKL_info) contains a cell, a spacegroup, and a list of Miller indices. Reflection data is most commonly accessed by looping through each reflection in turn, and so the reflections can be referred to by number, or by coordinate-reference types provided for that purpose. However, it is occasionally necessary to refer to a reflection directly by its Miller index. For this purpose, a fast lookup table is also maintained, allowing efficient access to any reflection. This operation may however require searching through several symmetry equivalents, so there is still some overhead. The overhead is reduced by using the appropriate coordinate-reference type (clipper::HKL_info::HKL_reference_coord), which stores the last use symmetry operator as a guess at which operator will be required next. clipper::HKL_info is constructed by providing a clipper::Spacegroup and clipper::Cell (unless the container version is used). A method is provided to generate a list of unique non-absent reflections to a given resolution (generate_hkl_list), or alternatively a list may be imported using an I/O object. Coordinate-Reference Types are provided for looping through the list of reflections (clipper::HKL_info::HKL_reference_index) or accessing reflections by Miller index (clipper::HKL_info::HKL_reference_coord). The latter is optimised for the case where reflections are taken consecutively from the same region of reciprocal space.
    • clipper::HKL_data The reflection data object is a template object, where the template type is the type of crystallographic information to be stored in the object. It simply stores a list of data of that type. Data types typically include several values. Examples include measured X-ray intensity and its standard deviation (I_sigI), structure factor magnitude and phase (F_sigF), and Hendrickson-Lattman coefficients (ABCD). Data types are derived from a base type (Datatype_base), and should override all the methods of that type. This will allow the data to be automatically transformed about reciprocal space, and imported or exported to a file, as required. The class provides methods for accessing the data by index number, by coordinate-reference type, or by Miller index. The last method should avoided for speed critical tasks. The coordinate-reference types are typedef'ed from those in clipper::HKL_info, and may be used interchangeably with them. However clipper::HKL_data provides an additional method (next_data) for accessing only the non-missing data in a list.
    Real space data
    • clipper::Xmap The crystallographic map data object is a template object, with the template type being the type of the data; usually double or float for maps, or int or bool for masks. (In future a specialisation for complex data will be available, with a complex fft method.) The map object is constructed by providing a clipper::Spacegroup and clipper::Cell (unless the container version is used), and the unit cell sampling (clipper::Grid_sampling). Methods are provided to set and get data by grid coordinate (clipper::Coord_grid), however it is more efficient to use coordinate-reference types for this purpose. Coordinate-Reference Types are provided for looping through the unique map grid points (clipper::Xmap_base::Map_reference_index) or accessing map grid points by coordinate (clipper::Xmap_base::Map_reference_coord). The latter is optimised for the case where map values are taken consecutively from the same region of crystal space. Methods are also provided for moving one grid step along any of the cell axes.
    • clipper::NXmap The non-crystallographic map data object is a template object, with the template type being the type of the data; usually double or float for maps, or int or bool for masks. It contains a finite bounded grid of data with no symmetry or repeat. A rotation-translation operator allows the grid coordinates to be related to an arbitrary orthogonal coordinate frame. This will often relate to the orthogonal coordinate representation of a portion of some unit cell to which the map is related. Coordinate-Reference Types are provided for looping through the map grid points (clipper::NXmap_base::Map_reference_index) or accessing map grid points by coordinate (clipper::NXmap_base::Map_reference_coord).
    Other objects
    • clipper::FFTmap The FFT map (clipper::FFTmap) is a map used for calculating Fast Fourier transforms. It can hold represent data in either real or reciprocal space, and transform between representations. The data is stored covering the whole of the P1 unit cell in real space, or the L>0 hemisphere in reciprocal space, however the crystallographic symmetry of the data is maintained at all times. This is achieved by setting every symmetry equivalent value when writing to the object. When reading the symmetry is assumed and only the requested value is returned. In general it is not necessary to use an FFT map directly, since one will be created whenever an FFT is required. However if data is being transformed very frequently, or if very fast random access to reflection or map values is required, then it may be beneficial to use an clipper::FFTmap for this purpose.
    • clipper::ResolutionFn The resolution function evaluator is a class for the calculation of arbitrary functions of resolution or position in reciprocal space. It can be used for the generation of Wilson plots, or for the calculation of simple likelihood function such as sigma-a. It is a superior replacement for any calculation which would previously have been performed using resolution bins.
    \subsection ss_io Input/Output objects
    • clipper::MTZfile Import/export class for MTZ files.
    • clipper::MAPfile Import/export class for CCP4 maps.
    \subsection ss_refer Coordinate-reference types. Coordinate-reference types are provided for accessing data in both real and reciprocal space. Data is commonly referred to in one of two ways: -# by index into a list of unique data, or -# by 3-dimensional coordinate. The coordinate-reference types are designed to make switching between the two forms of reference easier. Two coordinate-reference types are provided in each space - one which behaves more like an index, and one which behaves more like a coordinate. However, either may be asked to return either an index or a coordinate on request. References may also return other useful information, for example the HKL_reference types will return the resolution and reflection class of a reflection (i.e. centricity, phase restriction, multiplicity). The coordinate reference types are as follows: \code clipper::HKL_info::HKL_reference_index clipper::HKL_info::HKL_reference_coord clipper::XMap_base::Map_reference_index clipper::XMap_base::Map_reference_coord clipper::NXMap_base::Map_reference_index clipper::NXMap_base::Map_reference_coord \endcode The index-like reference is simply an index, and a pointer to the parent object, which allows the corresponding coordinate to be looked up. It provides a convenient way to access either every unique reflection in a list, or every unique map grid point in the asymmetric unit, in turn. The coordinate-reference type is usually initialised by assignment from the `first' method in the parent object. It may then be incremented by its own `next' method. Completion is tested by the `last' method. For example, if hklinfo is an object of type clipper::HKL_info and xmap is an object of type clipper::Xmap, then the following loops could be used to access all the data: \code for ( clipper::HKL_info::HKL_reference_index ih = hklinfo.first(); !ih.last(); ih.next ) \endcode However, if the Miller indices of a reflection are are required, the reference type may be queried directly. Other information can also be obtained: \code HKL hkl = ih.hkl(); int index = ih.index(); ftype s = ih.invresolsq(); HKL_class cls = ih.hkl_class(); \endcode Similarly, if hkldata is an object of type clipper::HKL_data, then the following will loop over all non-missing data in the list: \code for ( clipper::HKL_info::HKL_reference_index ih = hkldata.first_data(); !ih.last(); ih.next_data(hkldata) ) \endcode The reference types in real space are equivalent: \code for ( clipper::Xmap_base::Map_reference_index ix = xmap.first(); !ix.last(); ix.next ) { int i = ix.index() Coord_grid coord = ix.coord(); } \endcode The coordinate-like types are more sophisticated. They hold a coordinate and a pointer to the parent object. However, the corresponding index is also stored (if it exists), along with the symmetry operator (and in reciprocal space the Friedel operator) used to obtain it. If an new coordinate is assigned to the reference, then this symmetry operator will be tried first, providing a significant performance gain. The differences between the index-like and coordinate-like reference types can be summarised as follows: - index-like types can only refer to the position of a stored datum, i.e. a coordinate in the stored ASU or a non-absent reflection in the reciprocal ASU. - coodinate-like types can refer to any possible position, and therefore also store the symmetry transformations required to get back to the stored data. Generally index-like types are used to loop through the stored data, whereas coordinate-like types are used to interact with data stored in a different way. */ clipper/dox/clipper.dox000644 000765 000000 00000020302 11766652736 015365 0ustar00ccbwheel000000 000000 /*! \mainpage The Clipper Project \author Kevin Cowtan There are currently two major pressures on crystallographic computing: - Increased automation to increase throughput in line with genomics applications. - Increased data complexity, as data from more sources is combined and carried through the whole calculation to solve more difficult problems. The Clipper project is an initiative to address these pressures. The aim of the project is to produce a set of object-oriented libraries for the organisation of crystallographic data and the performance of crystallographic computation. The libraries are designed as a framework for new crystallographic software, which will allow the full power of modern programming techniques to be exploited by the developer. This will lead to greater functionality from simpler code which will be easier to develop and debug. \section s_oop Object oriented programming The evolution of high level programing may be very imprecisely caricatured as follows: - Early high-level languages (Fortran): There is no structure to data or code. Variables are not grouped in any way or specially associated with any code. - Structured programming (C, Pascal, etc): Data structures are introduced, grouping related variables into compound objects, which can completely specify the state of some object. - Object-oriented programming (Smalltalk, C++, etc): Data structures may now contain code, and now describe not only the state of the object, but also its behavior and interactions. (In the general case, all code becomes part of an object.) Clipper is object-oriented. The main benefit of this approach is that code becomes much more reusable, since objects are self-contained, and may be reused, rewritten, or replaced without affecting other code. Additionally, the organisation of the code and data is generally much clearer. \section s_obj Clipper objects Clipper defines a wide range of objects. These fall into a number of groups, including: - \ref ss_cobj : Cell, Spacegroup, Metric, R/T operator, etc. - \ref ss_dobj : Reflection data, Crystallographic map, Non-crystallographic map, Coordinate model. - \ref ss_mobj : FFT arrays, Resolution functions, Conversion objects, Import/export objects The coordinate object is a substantial task in itself and is addressed by an interface to the CCP4 'MMDB' library, developed by Dr Eugene Krissinel. Some of the objects will be discussed in more detail: \subsection ss_cobj Crystallographic objects: These implements the fundamental properties of a crystal.
    The Cell object:
    This object describes a unit cell. It holds the cell parameters, and derived information including coordinate conversion matrices and metrics. Any cell object may be used to convert coordinates between orthogonal and fractional forms, and calculate distances in real space and resolutions in reciprocal space.
    The Spacegroup object:
    This object describes a spacegroup, using information from the 'cctbx' library of Dr Ralph Grosse-Kunstleve. It can be use to generate symmetry coordinates and reflections, phase shifts, centricity, asymmetric units, and so on.
    \subsection ss_dobj Data objects: These hold actual data. They are written as templates which can hold whatever type of data the developer requires.
    The reflection data object:
    It is commonly necessary to store several related items of reflection data. Therefore this object is split into two parts; a parent object which holds a list of Miller indices and related data, and then several data objects which hold the actual data associated with each Miller index. The data objects can hold data of arbitrary types: these types will usually consist of several values. For example, a structure factor magnitude and its variance, or all four Hendrickson-Lattman coefficients, are usually held in a single data object. To the user, the data appears to cover the whole of reciprocal space, however in practice only an asymmetric unit is stored. Data is transformed about reciprocal spaces as required. When a new data type is defined, its behavior under transformation is also be defined so that this mapping can be performed.
    The crystallographic map object:
    This object also implements crystallographic symmetry, and also cell repeat, in a manner which is transparent to the user. It may also hold arbitrary data types: common examples would include bits, real values, complex values, or orthogonal or fractional gradients.
    The non-crystallographic map object:
    This object is used for map data which does not have symmetry or cell repeat, for example an NCS averaging mask.
    \subsection ss_mobj Method objects: These are used to provide additional functionality commonly required in crystallographic calculations. Examples include:
    FFT map:
    This object holds data which may be represented in either real or reciprocal space. The data may be accessed in either form, and may be transformed between spaces as required.
    The resolution function evaluator:
    This object creates an arbitrary function of position in reciprocal space, by optimising the parameters of some basis function in order to minimise some target function. This is an extreme generalisation of the idea of 'resolution bins', and can be used for anything from <|F|2>s to sigma-a and beyond.
    Import/export objects:
    The only import/export objects implemented so far are the MTZfile and MAPfile objects. These stand as proxies for an external file, and can transfer data between the Clipper objects and the file.
    \section s_scpt Scripting Automation of crystallographic tasks depends on being able to communicate between successive tasks, and by being able to execute control code to activate tasks and make protocol decisions. This functionality is provided through a scripting interface. A Python interface will be provided through the boost.python library. It is possible that interfaces to C and a range of scripting languages will be provided through other means. All the data and the full functionality of the methods will be available from the scripting layer, allowing full automation and full communication between tasks. Eventually the individual programs should disappear, rather exposing their functionality directly to the scripting layer. At the same time, data will have to move from traditional files into a database, so that each task has immediate access to all the information currently available. \section s_hier Partial class hierarchy (as of 1/2/2001) \image html hierarchy.png \image latex hierarchy.eps width=15cm \section s_ackn Acknowledgments: I would like to thank Ralph Grosse-Kunstleve, Airlie McCoy, Eugene Krissinel, Jan Zelinka and the CCP4 staff for their many and varied contributions to this effort. Clipper stands for 'Cross-crystal Likelihood Phase Probability Estimation and Refinement', which is what I hope to use it for. \section s_refr References: - 'Clipper' code and documentation (K. Cowtan): http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html - 'mmdb' coordinate library (E. Krissinel): http://www.ebi.ac.uk/~keb/cldoc/ - 'cctbx' crystallography toolbox (R. Grosse-Kunstleve): http://cctbx.sourceforge.net See the following pages in the Clipper documentation for further information: - \ref p_class_overview (brief guide to classes) - \ref p_conventions (coding style) - \ref p_coords (Coodinate types) - \ref p_develop (initial example) - \ref p_develop_hkl (reflection data handling and examples) - \ref p_develop_map (map handling and examples) - \ref p_develop_model (model handling) - \ref p_wheretolook (thematic index) - \ref p_installation (and dependencies) */ /*! \namespace clipper All normal clipper objects except data objects are defined in this namespace. */ /*! \namespace clipper::datatypes This namespace is used for templates which will later be instantiated for float or double precision data. You would not normally reference a class from this namespace directly. */ /*! \namespace clipper::data32 This namespace contains instantiations of template classes for storage and manipulation of float data types. */ /*! \namespace clipper::data64 This namespace contains instantiations of template classes for storage and manipulation of double data types. */ clipper/dox/clipper_contrib.dox000644 000765 000000 00000004021 11766652736 017105 0ustar00ccbwheel000000 000000 /*! \mainpage Clipper contributed packages. The Clipper 'contrib' package is a collection of method objects which are not part of the core data storage and manipulation process, but which implement common crystallographic tasks. Many of these tasks can be performed in a variety of ways. For example, a structure factor calculation can be performed by direct summation, or by density calculation and FFT. An application may wish to switch between these. Therefore, an abstract base class is defined for each type of task, which defines the interface. Actual implementations are derived from the base class, differing only in their constructors. These may then be used interchangeably. To find the documentation for a particular implementation, select the base class in which you are interested, and then pick the appropriate implementation from its derived classes. \par Structure factor calculation from coordinates: - clipper::SFcalc_base< T > - clipper::SFcalc_iso_sum< T > - clipper::SFcalc_aniso_sum< T > - clipper::SFcalc_iso_fft< T > - clipper::SFcalc_aniso_fft< T > \par Structure factor calculation against Fo from coordinates: - clipper::SFcalc_obs_base< T > - clipper::SFcalc_obs_bulk< T > \par Structure factor weighting (sigmaa): - clipper::SFweight_base< T > - clipper::SFweight_spline< T > \par Electron density calculation, mask calculation from coordinates: - clipper::EDcalc_base< T > - clipper::EDcalc_iso< T > - clipper::EDcalc_aniso< T > \par Map filtering (e.g. for solvent mask estimation from density): - clipper::MapFilter_base< T > - clipper::MapFilter_slow< T > - clipper::MapFilter_fft< T > - See also the filter functions, clipper::MapFilterFn_step, clipper::MapFilterFn_linear, clipper::MapFilterFn_quadratic \par Fragment searching: - clipper::FFFear_base< T > - clipper::FFFear_slow< T > - clipper::FFFear_fft< T > \par Origin matching: - clipper::OriginMatch_base< T > - clipper::OriginMatch< T > \par Skeletonisation: - clipper::Skeleton_base< T1, T2 > - clipper::Skeleton_basic */ clipper/dox/clipper_hierarchy.eps000644 000765 000000 00000017522 11766652736 017432 0ustar00ccbwheel000000 000000 %!PS-Adobe-2.0 %%Creator: dot version 1.7.11 (Fri Nov 16 14:55:37 GMT 2001) %%For: (cowtan) Kevin Cowtan %%Title: G %%Pages: (atend) %%BoundingBox: 35 35 481 191 %%EndComments %%BeginProlog save /DotDict 200 dict def DotDict begin %%BeginResource: procset /coord-font-family /Times-Roman def /default-font-family /Times-Roman def /coordfont coord-font-family findfont 8 scalefont def /InvScaleFactor 1.0 def /set_scale { dup 1 exch div /InvScaleFactor exch def dup scale } bind def % styles /solid { } bind def /dashed { [9 InvScaleFactor mul dup ] 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I¶”3Â0ô­®¿>K]ïo‘aì%GZ_<_³.¼¿XQÏ}U@:ú*iÌÏ$GŽªFdÌõýP Yöz(hžo™Mä³pò­—[¦æ7“ £ÞM(…±^~¡z¾åŒÝèOn„õ7^q3Áð¹~Å,Éa÷¢Md‚1¸«Âƒöþ¶N`—°¶ð Ýô^Ûå1’šz…mÂ!Ò÷šú¹š˜Ð=okÆ>m-ÊÄ^ºÏOy®³ÐæK]CÇkÄÄÜ1õX;ïîµ{ôÂŒ0Ì,Îñ*„ÌŽ[CÿKcÎ]RóÕ ~[ø¼µÂ=ïÀå01†˜Â=B RÑ*ZYá 'ì”"î‚UÄy“‡´KäYC@‚ãéǶEìÓFágfwÙÜÇôøn¢s€Í¾öŠ2ŒO›¨-p¾ ÆðͱJuHÞÆÀ‹3îŒÀfwɉÜÏ[:tMnš]zaF{TYnxA `üˆ-`"tÂNQ¥Ñ©ßo覡òò´Œ4=Ü"ôæ>Ù<OFà&0q«enžðšiõ°ˆ‘Ä6ñ`;ça*£aœˆ*x‰i6õûôÂŒ0ÌÕžyýøÌ$38PdÚ|æêNJ%nX¤dÊQÕ¨ë˜.kÊÃ!,NÄ‚áüX0\6ФÎèißÑú3¼@2þÍ’Ü®üºg8tIMEÒÜâOzIEND®B`‚clipper/dox/clipper_minimol.dox000644 000765 000000 00000033267 11766652736 017127 0ustar00ccbwheel000000 000000 /*! \mainpage Minimol package. Minimol is a simple, lightweight package for the storage and manipulation of atomic coordinate models. Unlike MMDB, which is extremely sophisticated, minimol is designed for maximum simplicity, both in terms of the design of the package, and in terms of the user interface (API). As such it should be comparatively simple to use even for programmers with a minimum of C++ experience. Other design goals include: - Any object can be assigned or copied with the obvious results. - Type and const correctness to aid debugging. - No (visible) memory management. - Common crystallographic tasks performed with the minimum of instructions. The simple and lightweight design is based on ideas by Paul Emsley. The user defined properties were inspired by, and a generalisation of the user defined data in MMDB. \section s_mm_hierarchy The Minimol Hierarchy The Minimol hierarchy consists of a nest of objects of the following types: - clipper::MiniMol/clipper::MModel. An MModel represents a single coordinate model. Its only contents are a list of MPolymer-s. A MiniMol is an extension of an MModel to include a spacegroup and cell; it can be thought of as an MModel embedded in a crystallographic frame. - clipper::MPolymer (clipper::MChain). An MPolymer represents a chain of repeating unit (e.g. amino or nucleic acids). It may also be referred to as an MChain, although the generic name is used in this documentation. It consists of a string identifier (see s_mm_polymer_id), and a list of MMonomer-s. - clipper::MMonomer (clipper::MResidue). An MMonomer represents a single subunit of a repeating sequence (e.g. an individual amino or nucleic acid). It may also be referred to as a MResidue, although the generic name is used in this documentation. It consists of a string identifier (see s_mm_monomer_id), a string describing the monomer type (e.g. LYS, VAL), and a list of MAtom-s. - clipper::MAtom. An MAtom is an individual atom in the structure. It consists of a string identifier (see s_mm_atom_id). The rest of its properties are inherited from clipper::Atom, from which it is derived. In addition to the features described above, every Minimol object is a clipper::PropertyManager, which means you can add additional named object of any type to any object. Thus, for example, an atom can also carry a covariance matrix of its coordinates, even though this is not part of the clipper::Atom definition. \par Example hierarchy The following is an example of a Minimol hierarchy. Each object may be indexed either by its unique ID, or by an index number. The indices are shown in brackets on the following diagram. Therefore, if the hierarchy is stored in an object called 'minimol', then MPolymer 'A' can be referred to as 'minimol[0]', and MAtom 'A/2/C' can be referred to as 'minimol[0][1][2]'. \image html minimol1.png \par Comparison to the MMDB hierarchy The Minimol hierarchy is similar, but not identical to the MMDB hierarchy. The principle differences are: - There is no support for multiple models within the hierarchy. If you need more than one model, use more than one object. - There is no way of navigating up a hierarchy, e.g. from an atom to its residue. This greatly simplifies the package at the cost of some flexibility. One benefit is that there is no distinction between objects which are part of a hierarchy and those which are not. \subsection ss_mm_common Common methods among Minimol objects. Most Minimol objects have common methods wherever possible, so that only one set of function calls need be learned. The 'child' objects, i.e. clipper::MAtom, clipper::MMonomer, clipper::MPolymer all implement 'id()' and 'set_id()' methods. These methods all the string ID of the atom, monomer, or polymer to be set. These ID's should usually be unique within a particular parent object, although this restriction is not imposed. The format of the IDs is described in s_mm_atom_id, s_mm_monomer_id, s_mm_polymer_id. The 'parent' objects, i.e. clipper::MMonomer, clipper::MPolymer, clipper::MModel (and therefore clipper::MiniMol) have the following common methods: - size() returns the number of children of this object, e.g. the number of MAtoms in an MMonomer. - [int] array subscription operators return the child specified by the index, in the range 0...size()-1 - find(string) associative access operators return the child with the specified ID. If no such child exists, an error occurs (See lookup). - select(string) returns a copy of this hierarchy containing only those objects specified by the selection string. - transform(RTop_orth) applies a coordinate transformation to an entire sub-hierarchy. - atom_list() returns a clipper::Atom_list containing all the atoms in the subhierarchy of this object. In addition to these methods, hierarchies can be combined using the logical '&' and '|' operators; the former returns those objects common to both hierarchies, and the latter returns the union of the two hierarchies. \subsection ss_mm_assign Assigning and copying Minimol objects. All Minimol objects may be assigned, copied, and passed to subroutines with no harmful side effects. Passing a Minimol object creates a copy of that object, all of its properties, and all of its children (i.e. the whole hierarchy under the object). Assigning a Minimol object destroys whatever was previously in the destination object, replacing it with a copy of the source object, as above. If you do not wish to make a copy of hierarchy or portion of a hierarchy, the copy() method of each object allows fine grained control over what is copied. For example, if using the hierarchy from s_mm_hierarchy we were to give the assignment command: \code clipper::MMonomer monomer = minimol[0][1]; \endcode Then 'monomer' would contain the following sub-hierarchy: \image html minimol2.png As well as using assignments to copy sub-hierarchies out of a hierarchy, we can use them to duplicate hierarchies or copy a sub-hierarchy back into a hierarchy. For example, following the previous code, we could give the following assignment: \code minimol[1][0] = monomer; \endcode The data from 'monomer' and its children then replace the original monomer at minimol[1][0], giving the following hierarchy: \image html minimol3.png \section s_mm_selection Selection and logical functions Selections can be applied at any level of the hierarchy using the 'select()' method of the top object in the hierarchy. The selection string consists of a comma separated list of allowed ID's for each level of the hierarchy below the current, with the levels separated by slashes '/'. The asterisk character '*' selects all object on a level. e.g. the selection string "* /13,14,15/CA" applied at the model level selects the C-alpha atoms of residues 13, 14 and 15 of every chain. For details of the individual IDs, see the following three section. The select functions always return a complete hierarchy starting with the current object, containing all the specified child objects. Select functions are commonly used in combination with logical operators, to combine the results of several selections. The logical '&' and '|' operators are provided; the former returns those objects common to both hierarchies, and the latter returns the union of the two hierarchies. \section s_mm_polymer_id Polymer IDs. Polymer IDs may be any string, however for PDB-derived hierarchies it is traditional for the polymer ID to be a single upper-case letter. \section s_mm_monomer_id Monomer IDs. Monomer IDs are based on a sequence number and optionally an insertion code. The sequence number is the numeric position of the monomer within the sequence, although this is not a rigid convention. In practise any numbering convenient to the problem at hand is used. In some cases, extra residues are inserted into a sequence: These are commonly represented by an insertion code appended to the sequence number. The insertion code is commonly a single upper-case letter. Monomer IDs in Minimol are formatted as a 4-character string containing the right-justified sequence number. (Larger numbers cause this field to be expanded). If an insertion code is present, then a colon ':' and the insertion code are appended to the end of the ID. e.g. "___1", "_123", "_123:B". When a monomer ID is supplied to Minimol as part of a select() or find() method, the insertion code is removed, the numeric part is right justified and the insertion code reapplied. Therefore in all common cases the string representation of the sequence number may be used to refer to a monomer within a polymer. The same transformation is applied when the 'set_id()' function is used. \section s_mm_atom_id Atom IDs. Atom IDs are based on the element of the atom, and on the position of the atom within the monomer. Atom IDs in Minimol follow the PDB convention of a 4-character string. The first 2 characters are the right-justified upper case element name. The next 2 characters (usually a letter and optional number) refer to the position within the monomer. e.g. "_CA_", "_N__", "_NZ1", "ZN__". If multiple conformations are present, a colon ':' and the alternate conformation code (usually a single uppercase letter) are appended to the end, e.g. "_NZ1:A". When an atom ID is supplied to Minimol as part of a select() or find() function, the length of the ID is checked. If there are 4 characters in total, or 4 characters before a colon, then the ID is left as it is. Otherwise the portion before the colon (if any) is justified assuming a single character atom name, unless the second character is lower case, in which case a two character atom name is assumed and converted to upper case. Therefore in the common cases an unjustified string representation of the atom ID may be used to refer to an atom within a monomer. \section s_mm_io Reading and writing to MMDB or file. Minimol provides a convenient mechanism for communicating coordinate models to and from MMDB, and therefore to or from PDB and CIF files, through the clipper::MMDBfile class. This object is a trivial derivation of the clipper::MMDBManager and CMMDBManager objects, so that reference to such objects can be safely cast to a clipper::MMDBfile. Alternatively, for file access, the clipper::MMDBfile class can be used directly. The clipper::MMDBfile class provides convenient read_file() and write_file() method. These provide no additional functionality over the underlying MMDB methods, but can be called with standards strings for the filenames. The clipper::MMDBfile class also provide two additional methods which allow a MiniMol object to be imported from, or exported to an MMDB. - The clipper::MMDBfile::import_minimol() method imports either the whole of an MMDB hierarchy, or an MMDB selection from that hierarchy into MiniMol. In addition to the normal atom, residue and chain data, each object is labelled with an optional property, "CID", which contains the MMDB ID describing where in the MMDB hierarchy the object came from. This information may optionally be used to later restore information from Minimol back into the same objects in the MMDB hierarchy. - The clipper::MMDBfile::export_minimol() method exports information from a MiniMol back into MMDB. If the Minimol objects have "CID" properties and those CIDs exist in the MMDB hierarchy, then the information in the Minimol objects is used to update the corresponding objects in the MMDB hierarchy. If there are either no "CID" properties, or the CIDs don't exist in the MMDB hierarchy, new object are created in MMDB using the information from Minimol. Thus the export function may be used either to fill an entire MMDB from a MiniMol, or to update MMDB objects which have been modified in Minimol. However mixing these two approaches in a single export can lead to confusing results! For examples of communication between MiniMol and MMDB, see the following section. \section s_mm_examples Minimol Examples. To import a MiniMol from an existing MMDB, the following code can be used: \code CMMDBManager mmdb; // Initialise MMDB here clipper::MiniMol mmol; static_cast(mmdb).import_minimol( mmol ); \endcode To import a MiniMol from a file, the following code can be used: \code clipper::MMDBfile mfile; clipper::MiniMol mmol; mfile.read_file( "input.pdb" ); mfile.import_minimol( mmol ); \endcode To export an entire MiniMol to a file, the following code can be used: \code clipper::MMDBfile mfile; mfile.export_minimol( mmol ); mfile.write_file( "output.pdb" ); \endcode To print the polymer IDs, monomer IDs and atom IDs of every atom in a MiniMol, use the following: \code for ( int p = 0; p < mol.size(); p++ ) for ( int m = 0; m < mol[p].size(); m++ ) for ( int a = 0; a < mol[p][m].size(); a++ ) std::cout << mol[p].id()+"\t"+mol[p][m].id()+"\t"+mol[p][m][a].id()+"\n"; \endcode The following subroutine mutates a residue from one type to another, by finding the operator which maps the reference residue onto the target residue, overwriting the target residue with the reference residue (apart from the ID, which is preserved), and then transforming the new residue into place. \code void mutate_residue( MMonomer& from, const MMonomer& to ) { Atom_list frlist, tolist; // make lists of cardinal atoms frlist.push_back( from.find( "CA", MM::ANY ) ); // get old atoms frlist.push_back( from.find( "C", MM::ANY ) ); frlist.push_back( from.find( "N", MM::ANY ) ); tolist.push_back( to.find( "CA", MM::ANY ) ); // get new atoms tolist.push_back( to.find( "C", MM::ANY ) ); tolist.push_back( to.find( "N", MM::ANY ) ); RTop_orth rtop( tolist, frlist ); // calc transform String id = from.id(); // save old ID from = to; // copy in new residue from.set_id( id ); // with old ID from.transform( rtop ); // and old position } \endcode */ clipper/dox/clipper_mmdb.dox000644 000765 000000 00000016230 11766652736 016371 0ustar00ccbwheel000000 000000 /*! \mainpage Clipper-MMDB interface. MMDB is a powerful package for the storage and manipulation of atomic coordinate models, by E. Krissinel. Full documentation for the MMDB package is available here: http://msd.ebi.ac.uk/~keb/cldoc/ The Clipper-MMDB interface package provides an interface to allow MMDB models to interact with other types of crystallographic data as part of a structure solution application. It is designed to be minimally intrusive on both packages, so that either package may be used alone, or in conjunction with other software. The most common interactions between atomic models, structure factors, maps, and masks come in the form of the generation of structure factors, electron density and masks from a model. For these purposes, most of the information in an atomic model (e.g. bonding, residue types), is redundant; all we need is a list of atomic coordinates, elements, occupancies and temperature factors (U-values). These are handled by the Clipper classes clipper::Atom and clipper::Atom_list. MMDB describes atom lists in terms of an array of pointers to atoms, and a count (of types PPCAtom and int). These are commonly generated using a selection function to select some portion of the stored atomic model. The main component of the Clipper-MMDB interface is therefore a class which communicated atom lists from one package to the other. \section s_mmdb_atom_list The clipper::MMDBAtom_list class. The clipper::MMDBAtom_list class is a trivial derivation of the clipper::Atom_list class which can be constructed from an MMDB atom list. This involves extracting all the relevant information from MMDB and building a new list of clipper::Atom objects, but this list is both small and quickly created in comparison to any purpose for which it will be used. The clipper::MMDBAtom_list class may be used wherever a clipper::Atom_list would be used, e.g. in a structure factor calculation. A typical usage is therefore as follows: - Perform an atom selection in MMDB using the MMDB selection functions. - Call the MMDB GetSelIndex() method to return a PPCAtom and a count. - Give these to the constructor of clipper::MMDBAtom_list. - Use the resulting atom list in Clipper. For example, the following code reads a PDB file from disk, selects all the atoms from the model, and uses them to perform a structure factors calculation: \code /* mmdb part of the calculation */ CMMDBManager mmdb; mmdb.ReadPDBASCII( "input.pdb" ); // read pdb file int hndl = mmdb.NewSelection(); // make selection handle mmdb.SelectAtoms( hndl, 0, 0, SKEY_NEW ); // select all atoms PPCAtom psel; int nsel; mmdb.GetSelIndex( hndl, psel, nsel ); // get the selection /* Clipper part of the calculation */ clipper::HKL_info hkls; // make reflection lists for result /* *********************************************************** */ /* NOTE: we need to initialise the reflection list 'hkls' here */ /* *********************************************************** */ clipper::HKL_data fphi(hkls); // and data list clipper::MMDBAtom_list atoms( psel, nsel ); // make atom list clipper::SFcalc_aniso_fft( fphi, atoms ); // and do SF calc \endcode Note that we have assumed that the reflection list has been initialised in the intervening code. For this, spacegroup and cell information are required. If that information is to be obtained from the PDB file from MMDB, some additional functions are required, which will be described below. \section s_mmdb_other Other Classes. Sometimes we need to communicate other information between Clipper and MMDB. For example, as above, we may want to use the spacegroup or cell information from MMDB in Clipper. For this purpose, additional classes are provided. In every case, these are trivial derivations of MMDB classes (i.e. adding no additional data members), which simply add additional functions for communicating information to or from MMDB in terms of Clipper types. The following classes are provided: - clipper::MMDBManager derives from CMMDBManager - clipper::MMDBModel derives from CModel - clipper::MMDBChain derives from CChain - clipper::MMDBResidue derives from CResidue - clipper::MMDBAtom derives from CAtom Of these, the clipper::MMDBManager and clipper::MMDBAtom classes are probably the most useful. Since these classes are trivial derivations, you can safely cast a pointer or reference to your MMDB object to the derived type in order to gain access to the addition methods. C and C++ casts are permissible, although the C++ static_cast mechanism provides better type safety. \subsection ss_mmdb_manager The clipper::MMDBManager class. This provides 4 additional methods in addition to the MMDB version. These are used for getting and setting the cell and spacegroup information. They are: - clipper::MMDBManager::spacegroup() - clipper::MMDBManager::cell() - clipper::MMDBManager::set_spacegroup( const Spacegroup& ) - clipper::MMDBManager::set_cell( const Cell& ) The first two return the spacegroup and cell from MMDB, and the last two set the spacegroup and cell. When fetching the MMDB spacegroup, if the operators are present then these will be used to determine the Clipper spacegroup. If the operators are missing, the spacegroup name will be used. When setting the spacegroup the name is always set, however the operators will only be set if MMDB recognizes the Clipper spacegroup name. Therefore, to return a clipper::Cell from a PDB file, the following code is used: \code CMMDBManager mmdb; mmdb.ReadPDBASCII( "input.pdb" ); // read pdb file clipper::Cell cell = static_cast(mmdb).cell(); \endcode (Alternatively, if we created a clipper::MMDBManager in the first place, no cast would be required.) The following example shows how a reference to the CMMDBManager in the structure factor calculation above could be cast to return the spacegroup and cell information. \code clipper::MMDBManager& cmmdb = static_cast( mmdb ); hkls.init( cmmdb.spacegroup(), cmmdb.cell(), clipper::Resolution(2.0) ); \endcode \subsection ss_mmdb_atom The clipper::MMDBAtom class. The clipper::MMDBAtom class is used in exactly the same way as the previous class to obtain access to atom properties as Clipper data items. For example, given a pointer to an MMDB CAtom, the coordinates, occupancy and anisotropic U could be extracted as follows: \code PCAtom atom; /* set the atom pointer here */ clipper::MMDBAtom* catom = static_cast( atom ); clipper::Coord_orth coord = catom->coord_orth(); double occup = catom->occupancy(); clipper::U_aniso_orth uanis = catom->u_aniso_orth(); \endcode If the requested property of the MMDB atom is not set, then the corresponding Clipper object will be set to its null state, which is tested by the corresponding is_null method, e.g. clipper::Coord_orth::is_null(). In the case of numeric properties, if they are missing the result will be NaN, testable by the clipper::Util::is_nan() method. Write accessors ('set' methods) are also provided for all properties where MMDB permits. Null objects will be translated to unset properties in MMDB. */ clipper/dox/clipper_mmdbold.dox000644 000765 000000 00000020000 11766652736 017056 0ustar00ccbwheel000000 000000 /*! \mainpage Old MMDB Interface This package is deprecated. Use the new MMDB interface or MiniMol instead. \section s_mmdbund Understanding MMDB MMDB defines a class, called \c CMMDBManager, which manages a hierarchy of information describing an atomic model in the form in which it might be described in a PDB file or a coordinate subset of a CIF file. The MMDB manager provides numerous methods for accessing and modifying the information stored in the hierarchy in manners which reflect common tasks in X-ray crystallography. The hierarchy is congruent to the structure of a PDB file, in that an MMDB object may contain multiple models (a feature mainly used in NMR rather than crystallography). Each model is made up of several chains, which are generally named with letter codes, but may be unnamed or even have longer names. Each chain is made of residues, and each residue consists of atoms. The chain/residue/atom hierarchy, while suggesting a protein model, is also used for other atoms, for example nucleic acid bases are also treated as residues. Heavy atoms and water atoms usually have a dummy residue name (typically WAT, H2O or HOH) and are each considered to be the sole member of a residue. \section s_clipper_mmdb The Clipper MMDB classes To facilitate the use of MMDB and Clipper together, Clipper provides a set of wrappers for accessing MMDB models. There are several reasons for this: - MMDB returns coordinates and other data as individual numbers, whereas Clipper uses strictly defined types to manipulate such information as a single entity. The wrapper allows value from MMDB to be returned as Clipper types. - MMDB and Clipper are programmed in slightly different paradigms: In particular Clipper uses a very strict subset of C++, which most noticeably does not involve pointers in public APIs. The wrappers provide an interface to MMDB which is more sympathetic to the rest of the Clipper API. - Some additional benefits can be gained through the newer language features and libraries available to Clipper, for example the selection objects and boolean operators with which they may be combined. The wrapper implements the most commonly used functionality of MMDB. For less commonly used features, pointers to the original MMDB objects may be retrieved at any level to allow access to the full functionality of MMDB. The Clipper wrapper to MMDB consists of the following objects: - The MMDB class. This wraps the CMMDBManager class, and provides global functions such as import and export, selection functions, and control of the list of models. - The DBModel, DBChain, DBResidue and DBAtom classes. These are wrappers for the MMDB CModel, CChain, CResidue and CAtom classes. They provide access methods for the main properties of these classes, and in addition a size() method and \c [] operator to allow the next level of the hierarchy to be accessed as if it were an array. Thus mmdb[i] returns the i'th model, model[j] returns the j'th chain in that model, chain[k] returns the k'th residue in the chain and residue[l] returns the l'th atom in a chain, where mmdb, model, chain, and atom are of types MMDB, DBModel, DBChain, DBResidue and DBAtom respectively. Alternatively, the same atom may be accessed as mmdb[i][j][k][l]. - DBModel_selection, DBChain_selection, DBResidue_selection and DBAtom_selection objects hold selections or lists of models, chains, residue and atoms respectively. These are returned from the selection functions defined in the MMDB class, and may be combined with the usual boolean logical operators, &, |, ^, and !. (Note that there are some restrictions on the use of the inversion operator !). - Non-database NDBModel, NDBChain, NDBResidue, and NDBAtom classes are also provided to store properties of atoms etc. which are not part of an MMDB hierarchy. These have all the important properties of their database-equivalents, but without the relationships, thus an NDBAtom does not belong to a residue, neither does an NDBResidue contain any atoms. A non-database object may be set from a database object by assignment, the reverse requires use of the \c set() method of the target object to prevent accidental modification of the database hierarchy. Note that when accessing the MMDB hierarchy through the array-like indices, MMDB may return a null object. This may be detected through the \c is_null() of each object. In this case the only method which may safely be called is the \c size() method, which will return zero, allowing nested loops through the hierarchy with only a test on the innermost loop. Atoms may be null, but may also be used to represent PDB 'TER' records. The \c is_atom() method checks whether an atom is both non-null and non-TER. \subsection ss_mmdbbases Class interface commonality. Two sets of abstract base classes are used to define the interfaces to the classes. As a result it possible to write functions which will work on both DB- and NDB- atoms. DBAtom_base defines an interface for both DBAtom and NDBAtom. Thus any function which accepts a DBAtom_base will work with both DBAtom and NDBAtom objects. Similar interfaces are provided for DBResidue, DBChain and DBModel. In addition, DBAtom_list defines an interface for both DBAtom_selection and DBResidue, since both residues and atom selections describe a list of database atoms. Thus ans function which accepts a DBAtom_list will accept either a residue or an atom selection. Similar interfaces are provided for the other list and data types. \subsection ss_mmdbtech Technical issues The DB... classes simply contain a pointer to the underlying database object, and a set of methods. Thus they can be copied cheaply without affecting the underlying database. However, if the database is modified by removing atoms, residues, chains or models, then the corresponding DB... objects will be invalidated. It is up to the programmer to ensure this does not happen. The safest way to prevent the creation of invalid objects is not to store any DB... classes while removing atoms from the database. Addition of new atoms may also provide difficulties, however the precise scope of these issues is not clear in the MMDB documentation. \section s_mmdbcode MMDB code fragments \subsection ss_mmdbloop Looping through the hierarchy. To loop over all atoms in the first (or only) model of an MMDB object and print their names and coordinates, the following code may be used: \code clipper::MMDB mmdb(); // --- set the mmdb object here --- for ( int chn = 0; chn < mmdb[0].size(); chn++ ) for ( int res = 0; res < mmdb[0][chn].size(); res++ ) for ( int atm = 0; atm < mmdb[0][chn][res].size(); atm++ ) { clipper::DBAtom atom = mmdb[0][chn][res][atm]; if ( atom.is_atom() ) std::cout << atom.type() << atom.coord_orth().format() << "\n"; } \endcode If you prefer, substitute \c mmdb[0] with \c mmdb.model(). \subsection ss_mmdbsel Using selections Selections can be generated by calling a selection method of the parent mmdb object. Multiple selections may then be combined using the &, |, ^, and ! boolean operators. (Note that the ! operator is not fully implemented for performance reasons, however it is emulated for expressions which can be simplified by boolean logic to a form which does not contain a conversion. If you need it try it and see. If the compiler gives an error, try a logical rearrangement of the same expression). The following example defines 3 selections: the first includes all the atoms in a sphere, the second all atoms in residue 14, and the third all Nitrogen atoms. These are then combined to produce 2 more selections. The final selection is printed. \code DBAtom_selection sel1,sel2,sel3,sel4,sel5; sel1 = mmdb.select_atoms_sphere( coord, rad ); sel2 = mmdb.select_atoms( "14" ); sel3 = mmdb.select_atoms( "[N]" ); sel4 = ( sel1 & !sel2 ) | sel3; sel5 = sel4 ^ sel1; for ( int i = 0; i < sel5.size(); i++ ) std::cout << sel5[i].dbresidue().type() << " " << sel5[i].type() << "\n"; \endcode For more details of atom selection strings, see the MMDB documentation. */ clipper/dox/container.eps000644 000765 000000 00000013327 11766652736 015717 0ustar00ccbwheel000000 000000 %!PS-Adobe-2.0 %%Creator: dot version 1.7.11 (Fri Nov 16 14:55:37 GMT 2001) %%For: (cowtan) Kevin Cowtan %%Title: G %%Pages: (atend) %%BoundingBox: 35 35 256 215 %%EndComments %%BeginProlog save /DotDict 200 dict def DotDict begin %%BeginResource: procset /coord-font-family /Times-Roman def /default-font-family /Times-Roman def /coordfont coord-font-family findfont 8 scalefont def /InvScaleFactor 1.0 def /set_scale { dup 1 exch div 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«ÝÁ«‚ªª†að¶H0x7Ø5af`Í?"P¬ý¶H$ÂÛ±p.óù<ûó$IòX*V($IbGGƒšV\ KöÏɲÌÛV!Ë2;ëx"¢ë’;ÏÄî6?ÌڽߣiZ>Ÿ7ƒW‘$)ŸÏkšÆÛQè(þ]æm?6†Ñ¨o—BߤxÛÍ<ÖËp½½Ïêõò7)ò˜•ˆljö„tIˆé’Ò%!"¤KBDH—„ˆ. ©¢ËøEtEÇAt¾% Z¡ÿPÚÀ¸‹Î׺Örã”$:_€Žƒ¼ý´(âx¬G åär]Æ/"~‰AG< -õsHÝw#z¶´rR7Â[[n\üò§ÙÑI å1ÏP®ËÔ5ÄöCê©òsP/€¼úº-‡Ô5$^vÈ>ß ÞZ Ñ<æ –•ýÎ~ éðýŸá­¥³Ü·‰ADÏ·‰Áûré8i ´ë¥µŒYH[€þ÷î¯ÈN$ t ´ëð¯Eò0›Êmb»¨Ÿ—Ê/Ž”–w¿õŒYGbMUª`åwDòpɪ–"ŽÇX½¡S÷·ô¯­â±ªn¬,‡/UòKÿÃÕ7eM‚1[nw¬¿$ÈNþ€Â%§³#,Ž 8‚üéR+Âü+u£8‚ðÖû‘LvÑuZþµ¥ÿÉ%åäO£8©»´oeæŽÇ¡åÐuñ‹0î¶Ð‰‚x̬ÔܲªÇª.d8æ±%Y¶äZ®ä_ó-2, is usually referred to as 'invresolsq'. This is equal to \f$ 4\sin^2 \theta / \lambda^2 \f$ - Temperature factors and anisotrpic displacement parameters are always given as U-values. - Angles are always given in radians. \section s_codingstype Coding Style \subsection ss_dialect Dialect Clipper is written in C++, with extensive use of modern constructs such templates, and in particular the Standard Template Library (STL). The coding style of the library, and its API, both reflect this. In particular, a developer writing code using Clipper objects should be able to do so with minimal or no use of pointers, or of the built-in \c new and \c delete operators. References are used in preference to pointers where possible. Heap objects, with the corresponding dangers of memory leakage, are avoided. (However, for the cases where the developer needs to use heap objects, an optional mechanism is provided for automatic garbage collection). Clipper objects should generally be passed by reference rather than by value. \subsection ss_floatrep Floating-point representation. The package may be compiled to use either \c float or \c double for the representation of floating-point numbers. This is acheived by defining floating-point values with a user-defined type \c ftype. This is set by a \c typedef in lib/clipper_util.h. Data may have a different type. Since data objects may be large, these may be individually typed to save memory or provide additional precision as required. Data types are based on templates in lib/clipper_datatypes.h. The type for Fast-Fourier transforms is dependent on the FFTw library to which Clipper is linked. FFTw may be compiled for \c float or \c double. Since crystallographic FFTs generally have quite short dimensions (< 1000), \c float is recommended. \subsection ss_namespaces Namespaces All Clipper objects belong to the \c Clipper namespace, and can be accessed by using the \c Clipper:: prefix or \code using namespace Clipper; \endcode Templates for reciprocal space datatypes are provided in the \c Clipper::datatypes namespace. Instantiations of these types for \c float and \c double data are provided in \c Clipper::data32 and \c Clipper::data64. Classes are all named with an initial capital letter. Method names are all lowercase, with words separated by underscore ('_'). A handful of top level functions are implemented; these have an initial capital letter to distinguish them from standard library functions. \section s_memory Memory management All Clipper objects are designed to be created on the stack. Such objects are destroyed automatically when they go out of scope. Large or variable-sized data items within an object are generally held in STL vectors, and so are stored on the heap, and automatically destroyed with the associated object. Sometimes it may be useful to create Clipper container objects on the heap. In this case, the developer can arrange for the object to be destroyed when it is no-longer needed. However an alternative, automatic, method for memory management is provided, in the form of a \c destroyed_with_parent flag. If in object is created on the heap (i.e. with \c new), this flag may be set as follows: \code Container* new_container = new Container( parent, "A container" ); new_container->set_destroyed_with_parent(); \endcode Then, as soon as \c parent is destroyed, either by going out of scope, or by a \c delete operator, the new container will also be destroyed. \subsection ss_passing Passing objects Clipper objects should generally be passed by reference rather than by value. In particular passing a container type by value will lead to a container which is orphaned from the tree. Passing or assigning an object always results in a 'deep copy', i.e. all of the data associated with the object is copied. \section s_standards Coding standards Code in the Clipper library should obey the following standards. Some of these are stylistic, but most are simply good practice. Code which does not obey these standards will be rejected from my tree. -# No C-style casts. -# No reinterpret_cast<> except for conversion of external types. -# No static_cast<> without a very strong performance argument. -# No const_cast<>. -# No preprocessor macros, except for a stand-alone portability library. -# No global functions. Useful functions are contained in the Util class. -# Absolutely strict use of const, both for parameters and methods. -# Parameters are passed by reference. -# No pointers in public APIs. -# No pointers internally, expect for - testing for NULL after a dynamic_cast - member variables which point to other objects -# No 'new' or 'malloc'. Use STL containers. (Exception: for explicitly memory managed objects. There are still a couple of 'new's in the MTZ i/o layer). -# 'explicit' is used where necessary to prevent accidental type conversion. -# Access specifiers are ordered public, protected, private. There are a few places where I haven't yet finished implementing all of these standards, but I'm working on it. */ clipper/dox/coordtypes.dox000644 000765 000000 00000016531 11766652736 016133 0ustar00ccbwheel000000 000000 /*! \page p_coords Coordinates and related types \section s_ctintro Introduction There are a large number of coordinate types used in crystallographic calculations, and a significant number of other small data types also in common use. These types, their uses, and the conversions between them will be discussed in the following sections. The coordinate types are divided into two classes: - Reciprocal space coordinates. These are used when handling data in reciprocal space, e.g. structure factor data. Generally only the HKL types is required, however for fast rotation functions other forms may be required. - Real space coordinates. These are used when data is being manipulated in real space, e.g. electron density maps or coordinate models. In addition, data types are defined for map gradients and curvatures and for anisotropic atomic displacement parameters (B or U values). \subsection ss_ctvec 3-vector and matrix types. All of the coordinate types are derived from a template class for a vector of 3 values; clipper::Vec3. Generally T will be the floating point type, but in some cases vectors of \c int are used. Vec3<> also defines various simple arithmetic operations, including addition, subtraction, negation, and scaling. Any coordinate type may be constructed from a Vec3<> by using an explicit constructor. (Implicit conversion is not allowed, since this would allow accidental type conversion between coordinate types). The elements of the vector may be accessed as v[0], v[1], and v[2], however the coordinate types all define type-specific names for the members. Similarly, clipper::Mat33 provides a template class for a 3x3 matrix of values. Matrix-vector and matrix-matrix products are defined. If a vector pre-multiplies a matrix, it is assumed that the vector is a row rather than column vector. Symmetric matrices are common on crystallography, so a type is defined for these; clipper::Mat33sym. This does not define any operations except conversion to or from Mat33. This form is therefore used mainly for packed storage of some quantities, such as anisotropic U values. Rotation-translation operators are provided by the clipper::RTop template class. A rotation-translation operator consists of a rotation defined by a Mat33, and a translation defined by a Vec3. The matrix and vector components may be accessed through the rot() and trn() methods. RTop's may be applied to vectors or combined using the '*' operator. \section s_ctcoord Coordinate types \subsection s_ctrecip Reciprocal space coordinate types \par HKL The integral index (sometimes referred to as a Miller index) of a reflection. It has components h, k, and l. \par Coord_reci_frac Reciprocal space fractional coordinate. This is identical to an HKL, except that the values are floating point. This would commonly be used in rotation function calculations when interpolation is required in reciprocal space. \par Coord_reci_orth Reciprocal space orthogonal coordinate. This is a coordinate defined in inverse Angstroms along three orthogonal axes. The exact convention for selection of these axes is defined by the clipper::Cell class. \subsection ss_ctreal Real space coordinate types \par Coord_orth Orthogonal coordinate in Angstroms. This is a coordinate defined in Angstroms along three orthogonal axes. The exact convention for selection of these axes is defined by the clipper::Cell class. \par Coord_frac Fractional (crystal) coordinate. This is defined as the fractional position in the unit cell, with each component traversing a unique cell over the range (0..1). \par Coord_map Map coordinate. This is a floating point coordinate representing a position in the frame of a map. In the case of a crystallographic map, this will simply be the fractional coordinate scaled by the grid sampling of the unit cell (not the asymmetric unit). However in most cases Coord_frac is used in preference for crystallographic maps. In the case of a non-crystallographic map, fractional coordinates are undefined, but the NXmap will define a conversion between orthogonal and map coordinates. \par Coord_grid Map grid coordinate. This is the integer version of a Coord_map, and represents the index of a grid point in a map. The origin is always at the origin of the coordinate frame of the map, thus for crystallographic maps the origin is the crystallographic origin. For non-crystallographic maps, the origin is the first grid point in the map. \section s_ctderiv Derivative types Derivatives and curvatures may be with respect to orthogonal, fractional, or map coordinates. When performing calculations on a crystallographic map, derivatives are usually with respect to fractional coordinates, however map coordinates may be used if preferred. The resulting derivatives may then be converted to orthogonal coordinates if necessary. When performing calculations on a non-crystallographic map, derivatives are calculated with respect to map coordinates. Derivatives are stored as Vec3<> with the template type matching the type of the map. Curvatures are stored as a Mat33<>. \section s_ctops Operator Types Two types of rotation-translation operators are defined as special cases of RTop<> with a floating point template type. \par RTop_frac This is a rotation-translation operator defined on fractional coordinates. A Crystallographic symmetry operator is an example of this type, and in fact Symop is derived from this class. \par RTop_orth This is a rotation-translation operator defined on orthogonal coordinates. A non-crystallographic symmetry operator is an example of this type. \section s_ctother Other types Anisotropic atomic displacement parameters (ADPs) are also defined. These are derived from Mat33sym<> with a floating point template type. There are two types: \par U_aniso_orth Anisotropic atomic displacement parameters defined on orthogonal Angstrom coordinates, as used in PDB files. The terms have units of inverse angstroms squared. \par U_aniso_frac Anisotropic atomic displacement parameters defined on fractional coordinates. \section s_ctconv Conversion of coordinates and related types Coordinates and related types are converted by the following means: - Any fraction coordinate, gradient, curvature, operator, or ADP (with the \c _frac suffix) may be converted to an orthogonal coordinate, etc. (with the \c _orth suffix) or vice-versa using the appropriate method of the Cell class. The name of the required method is always the return type in lower case. e.g. to convert a clipper::Coord_orth to a clipper::Coord_frac, call the clipper::Cell::coord_frac() method of the appropriate clipper::Cell object. - A real space fractional coordinate, gradient, or curvature may be converted to a map coordinate, gradient, or curvature or vice-versa, by using the appropriate method of the clipper::Grid_sampling class. The name of the required method is always the return type in lower case. Fractional coordinates may also be converted directly to grid coordinates and vice-versa. - Coord_grid can be converted directly to Coord_map using the appropriate constructor. Coord_map can be converted to Coord_grid using a method specifying the type of rounding required. - Coord_map for a non-crystallographic map may be converted to a Coord_orth or vice-versa using the methods of the clipper::NXmap object concerned. */ clipper/dox/develop.dox000644 000765 000000 00000012647 11766652736 015402 0ustar00ccbwheel000000 000000 /*! \page p_develop Developing using Clipper \section s_fftexam An FFT example Most crystallographic calculations are based upon the observed data, i.e structure factors, phase probability estimates, and associated data. This page describes how to read observed structure factors and phases from an MTZ file, and perform a Fourier transformation to obtain an electron density map. For reflection data to be meaningful, a cell, spacegroup, and resolution limit must first be defined. This can be achieved by defining a Spacegroup object (clipper::Spacegroup), a Cell object (clipper::Cell), and a resolution object (clipper::Resolution), and using them to create a reflection list (clipper::HKL_info). However, in this case the cell, spacegroup and resolution will be imported from the MTZ file, so it is not necessary to set their values. Therefore an uninitialised clipper::HKL_info object is created using the null constructor. \code clipper::HKL_info myhkl(); \endcode If we want to calculate a map, we need a structure factor and phase. So we'll create a data list of type \c F_phi . The data list must refer to a reflection list, so we pass our clipper::HKL_info object to the constructor. \code clipper::HKL_data fphidata( myhkl ); \endcode Next, we want to open an MTZ file. I'll assume it is called \c my.mtz . To do this we create an \c clipper::MTZfile object. This is an i/o object which can be linked to an MTZ file by an open command, and can then fill Clipper data objects using the information from that file. \code clipper::CCP4MTZfile mtzin; mtzin.open_read( "my.mtz" ); // open new file \endcode When we created the reflection list object, we did not provide a cell or spacegroup, or generate a reflection list. So we'll get those from the file now. \code mtzin.import_hkl_info( myhkl ); // read sg, cell, reso, hkls \endcode Now we want some actual data. We read a couple of MTZ columns into the data list we created earlier. \code mtzin.import_hkl_data( fphidata, "/native/CuKa/[FCAL,PHICAL]" ); \endcode Note that we create the data-list as a child of the reflection list \c myhkl . (Actually, any descendent will do). The import operation will actually move it, by inserting the appropriate \c CCrystal and \c CDataset objects, according to the information on the file. Note also that we give specify the MTZ columns by giving the full path: crystal, dataset, and column names. The column names are grouped in square brackets. (For older MTZ files, which do not have crystal and dataset entries, the dummy names "unnamed_crystal" and "unnamed_dataset" are used.) Now we close the MTZ file. \b NOTE: No data is actually read until you close the file! \code mtzin.close_read(); \endcode Next, we create a map. For this we need to provide a grid. The grid depends on the spacegroup, cell, and resolution, which we get from the reflection list: \code clipper::Grid_sampling mygrid( myhkl.spacegroup(), myhkl.cell(), myhkl.resolution() ); // define grid \endcode Now we make the map itself, using the spacegroup, cell, and grid. \code clipper::Xmap mymap( myhkl.spacegroup(), myhkl.cell(), mygrid ); // define map \endcode Next, we calculate the map by FFT. \code mymap.fft_from( fphidata ); // generate map \endcode Finally, then map is written out to an output file. \code clipper::CCP4MAPfile mapout; mapout.open_write( "my.map" ); // write map mapout.export_xmap( mymap ); mapout.close_write(); \endcode To summarise, here is the complete program: \code clipper::HKL_info myhkl; clipper::HKL_data fphidata( myhkl ); clipper::CCP4MTZfile mtzin; mtzin.open_read( "my.mtz" ); // open new file mtzin.import_hkl_info( myhkl ); // read sg, cell, reso, hkls mtzin.import_hkl_data( fphidata, "/native/CuKa/[FCAL,PHICAL]" ); mtzin.close_read(); clipper::Grid_sampling mygrid( myhkl.spacegroup(), myhkl.cell(), myhkl.resolution() ); // define grid clipper::Xmap mymap( myhkl.spacegroup(), myhkl.cell(), mygrid ); // define map mymap.fft_from( fphidata ); // generate map clipper::CCP4MAPfile mapout; mapout.open_write( "my.map" ); // write map mapout.export_xmap( mymap ); mapout.close_write(); \endcode \section s_incl Libraries and Include files Which header and library files should you include in your application? The libraries are as follows, and there is an aggregated header file for each library.
    Contents Library Include
    Reflection, maps, models $PREFIX/lib/libclipper.a $PREFIX/include/clipper/clipper.h
    Function objects (e.g. SFcalc) $PREFIX/lib/libclipper-contrib.a $PREFIX/include/clipper/clipper-contrib.h
    CCP4 mtz/map i/o $PREFIX/lib/libclipper-ccp4.a $PREFIX/include/clipper/clipper-ccp4.h
    SHELX phs i/o $PREFIX/lib/libclipper-phs.a $PREFIX/include/clipper/clipper-phs.h
    cctbx interface $PREFIX/lib/libclipper-cctbx.a $PREFIX/include/clipper/clipper-cctbx.h
    Alternatively, you can include individual header files from the subdirectories of include/clipper/. The precise header files can be identified by the following include tree: \image html include.png \image latex include.eps \width=10cm */ clipper/dox/develop_hkl.dox000644 000765 000000 00000036232 11766652736 016234 0ustar00ccbwheel000000 000000 /*! \page p_develop_hkl Developing using Reflection Data \section s_hklund Understanding HKL_info and HKL_data<> Storage of reciprocal space data in Clipper involved two objects: HKL_info and HKL_data<>. The first stores a list of reflections (HKLs), and the second stores a list of data of some type for each reflection. Why is this division made? Because often, many types of data will be stored for the same reflection list, and duplicating the list of reflections for each data list would be wasteful. The relationship of an HKL_info object and several HKL_data<> objects is shown below. \image html hkl_objs.png \image latex hkl_objs.eps width=8cm These objects handle all the crystallographic symmetry operations associated with storing data in reciprocal space. To the programmer, the data appears to fill a sphere of reciprocal space. However, only a unique set of data is stored, and any changes to a data values are automatically reflected in the symmetry and Friedel related reflections. \section s_hklinf The HKL_info object The HKL_info object stores a list of reflections, transformed into a standard reciprocal space asymmetric unit. For example: - \b P1: data is stored for l>0 or (l=0 and (h>0 or (h=0 and k>=0))) - \b P2: data is stored for k>=0 and (l>0 or (l=0 and h>=0)) - \b P212121: data is stored for h>=0 and k>=0 and l>=0 However, the programmer should never need to know which asymmetric unit is being used, as data in other parts of reciprocal space are generated automatically. The HKL_info object also stores a lookup table, which is used to rapidly determine the location in the list of a given HKL. It also stores lookup tables for the reflection class (HKL_class) and resolution (invresolsq). The reflection list depends upon the spacegroup (which determines the reciprocal asymmetric unit and systematic absences), the cell parameters, and the resolution limit. Therefore to initialise an HKL_info object, objects of types Spacegroup, Cell and Resolution are passed to the constructor or initialiser. \par Reflection classes The 'class' of a reflection is a function of its HKL and the spacegroup, and describes whether it is centric, systematically absent, and what its allowed phase and symmetry enhancement factor or multiplicity are (i.e. epsilon). The class of a reflection is described by the class clipper::HKL_class. \par Reflection resolution The resolution of a reflection is a function of its HKL and the unit cell parameters. It is generally handled in terms of the inverse resolution squared, or 'invresolsq'. This is equal to \f$ 4\sin^2 \theta / \lambda^2 \f$. \section s_hkldata The HKL_data<> object The data object is not much more than an array of data, but it has a number of special methods to make crystallographic operations on that data more convenient. It is defined as a template class, where the template type is the type of crystallographic information to be stored in the object. It simply stores a list of data of that type, and a pointer to the parent HKL_info object, which defined the HKL for each element in the list. Additionally a pointer to a Cell object is stored, which may optionally be used for the case where different data comes from slight different unit cells (e.g. RT and frozen data). Therefore to initialise an HKL_data object, an HKL_info object and optionally a Cell object are passed to the constructor or initialiser. Data types typically include several values. Examples include measured X-ray intensity and its standard deviation (I_sigI), structure factor magnitude and phase (F_sigF), and Hendrickson-Lattman coefficients (ABCD). Data types are derived from a base type (Datatype_base), and should override all the methods of that type. This will allow the data to be automatically transformed about reciprocal space, and imported or exported to a file, as required. Methods are provided to access the data by index or by HKL. Any transformations which must be applied to the data in obtaining a symmetry or Friedel related value are applied automatically. In order to use the class efficiently, some important difficulties must be borne in mind. A problem arises when we wish to apply some transformation to the values stored in a data list. In this case, we must access every unique value in the asymmetric unit once and once only, applying the desired transformation. Only then will the entire data list have been transformed correctly. A second problem arises if we want to access the stored value of the data at some position in reciprocal space, for example to expand to a lower spacegroup. Then it is necessary to search through all the symmetry operators, applying each one in turn to the desired HKL to find the operator which brings the HKL into the stored asymmetric unit, with a Friedel inversion if necessary. Clearly this can be time consuming, especially if there are many symmetry operators. Both these problems are addressed by the use of HKL reference types. These come in two forms: - index-like references (clipper::HKL_info::HKL_reference_index) - coordinate-like references (clipper::HKL_info::HKL_reference_coord) The index-like reference behaves like an index: it stores a reference to an HKL_info object and a position in the reflection list. It is used to loop over all the values in the reflection list, using the HKL_info::first(), and HKL_reference_index::last() and HKL_reference_index::next() methods. The HKL corresponding to the index, its resolution, and reflection class can be returned at any point. The coordinate-like reference behaves like an HKL coordinate: it stores a reference to an HKL_info and an HKL. However to enhance performance it also stores the position in the list corresponding to that HKL, and the number of the symmetry operator used to get back into the stored asymmetric unit, along with a flag to signify Friedel inversion. Since reflections are usually accessed systematically, the next HKL used will commonly require the same symmetry operator, and so that operator is tried first. Methods are provided for incrementing and decrementing along the h, k, and l directions. The differences between the index-like and coordinate-like reference types can be summarised as follows: - index-like types can only refer to the position of a stored datum, i.e. reflection in this list. - coordinate-like types can refer to any possible position, and therefore also store the symmetry transformations required to get back to the stored data. HKL reference types may be shared between any data lists which have the same reflection list. It is the responsibility of the programmer to ensure this restriction is obeyed. \section s_hklcode HKL_data code fragments \subsection ss_hklio Importing and exporting HKL_data Currently objects are provided for import and export to CCP4 '.mtz' files and XtalView/SHELX '.phs' files. (More will be added later). To import a datalist from an MTZ files we need an HKL_info object to hold the reflection list and an HKL_data object to hold the actual data. We also need MTZdataset and MTZcrystal objects to hold the additional information which will be returned from the MTZ file. Then we create a CCP4MTZfile object, open it onto a file, and read the reflection list and data. \code clipper::HKL_info myhkl; // define objects clipper::MTZdataset myset; clipper::MTZcrystal myxtl; clipper::HKL_data fphidata( myhkl, myxtl ); clipper::CCP4MTZfile mtzin; mtzin.open_read( "my.mtz" ); // open new file mtzin.import_hkl_info( myhkl ); // read sg, cell, reso, hkls mtzin.import_hkl_data( fphidata, myset, myxtl, "native/CuKa/[FCAL PHICAL]" ); mtzin.close_read(); \endcode Similar functions are used for accessing XtalView/SHELX .phs files, although the interface is much simpler since these files do not contain labelled data. \subsection ss_hklexp Expanding reflection data to a lower symmetry To expand a list of data to a lower symmetry, we need two reflection lists, one for each spacegroup; and two datalists, one for each reflection list. The lower symmetry list is then filled by looping over all the reflections in that list an requesting the value from the other list for that HKL. \code clipper::HKL_info oldhkl( .... ); clipper::HKL_data olddata(oldhkl); // ---- fill the objects here ---- clipper::HKL_info newhkl( Spacegroup( Spgr_descr( 1 ) ), oldhkl.cell(), oldhkl.resolution() ); clipper::HKL_data newdata(oldhkl); HKL_info::HKL_reference_index ih; for ( ih = newhkl.first(); !ih.last; ih.next() ) { newdata[ih] = olddata[ih.hkl()]; } \endcode Note that the '.hkl' is vital, as we want the data with the corresponding hkl, not the data from the corresponding position in the list. If efficiency is paramount, using an HKL_reference_coord to access the old list will save some searches over the symmetry operators: \code clipper::HKL_info::HKL_reference_index ih; clipper::HKL_info::HKL_reference_coord ik( oldhkl ); for ( ih = newhkl.first(); !ih.last; ih.next() ) { ik.set_hkl( ih.hkl() ); newdata[ih] = olddata[ik]; } \endcode \subsection ss_hklconv Applying simple operations to a whole data list While it is simple to loop through a reflection list and apply some transformation on the data, some simple operations have been automated using built-in C++ arithmetic operators for data of specific types, logical operators for data or any type, comparison operators for flags, and function 'Computation operators' for more complex operations. \par Arithmetic operators. Arithmetic operators are defined for the addition, subtraction, and scaling of map coefficients (i.e. HKL_data), and for the addition and scaling of Hendrickson-Lattman coefficients (class HKL_data). Thus, to add two lists of map coefficients, the following code is required: \code clipper::HKL_data fphi1, fphi2, fphi3; // ---- set data here ---- fphi3 = fphi2 + fphi1; \endcode The columns are added using vector addition. If any values in either list are missing, then the result is missing. Subtraction is similar. Multiplication by a scalar scales the magnitude of every non-missing element in the list. \par Logical operators. Standard C/C++ bitwise logical operators (&, |, ^, !) may be applied to any data list. For each data in the list, the value 'true' will be returned if the data is not missing, or false if it is missing. The result of the operation is a new data list of type HKL_data, containing the results of the logical operation. This may be used in further logical operations, or may be used as a mask to eliminate data from a list using the HKL_data::mask() method. \par Comparison operators. Comparison operators (==, !=, >, <, >=, <=) may be applied to a data lists of flags (i.e. HKL_data), to compare the values in the list with a single integer. This is commonly used in the handling of Free-R test sets. The result is a list of HKL_data, where the value of the flag for each reflection is the result of the compraison of the frag for that reflection and this given integer. So, for example, to make a list of data containing only the values for which the test set is numbered 18 or greater, use the following code: \code clipper::HKL_data fsigf, fsigftest; clipper::HKL_data flag; // ---- set data here ---- fsigftest = fsigf; fsigftest.mask( flag >= 18 ); \endcode \par Computation operators Computation operators handle more complex crystallographic tasks, and will be discussed in more detail. To use a computation operator, call the compute() method of the destination datalist. This method must be supplied with one or two source datalists, and a computation operator. This is an object which performs the computation for an individual reflection, and is usually constructed on the fly. Some computation operators simply convert a datalist of one type to a datalist of another type. For example, you can convert a phase and weight to Hendrickson Lattman coefficients. (Of course C and D will be 0, because a phase and weight can only describe a unimodal distribution). \code clipper::HKL_data myphifom; // ---- set data here ---- clipper::HKL_data myabcd; myabcd.compute( myphifom, clipper::data32::Compute_abcd_from_phifom() ); \endcode Some computation operators take data from two datalists. For example, you can calculate map coefficient (magnitude and phase) from a set of observed magnitudes and a phase and weight: \code clipper::HKL_data myfsig; clipper::HKL_data myphifom; // ---- set data here ---- clipper::HKL_data myfphi; myfphi.compute( myfsig, myphifom, clipper::data32::Compute_fphi_from_fsigf_phifom() ); \endcode Computation operators may operate on a datalist itself, and can also take parameters. These parameters are passed to the constructor of the computation operator. For example, to apply a scale factor of 2.0 and and U-value of 0.5 to a list of reflections, use the following code: \code clipper::HKL_data myfsig; // ---- set data here ---- myfsig.compute( myfsig, clipper::data32::Compute_scale_u( 2.0, 0.5 ) ); \endcode Computation operators are provided for performing addition, subtraction and scaling of map coefficients (i.e. F_phi), addition and computation of Hendrickson Lattman coefficients, and for scaling data. It is fairly simple to define new computation operators, see core/hkl_compute.h. \section s_newdatatype Defining a new reflection datatype Several data types are defined in the file \c hkl_datatypes.h . Defining a new type proceeds as follows: -# Define a struct containing the data which needs to be stored for each reflection. A default constructor should be supplied which initialises all the data to NaN for floats, or an illegal value for ints (e.g. -1 for Free-R flag). -# Defined a member function `void friedel()' which changes the values of the data to the values of the Friedel opposite of the data. (e.g. a magnitude is unchanged, a phase will be negated). -# Defined a member function `void shift_phase(const float)' which chages the values of the data to the value of a symmetry equivalent with the given phase shift from the original. (e.g. a magnitude is unchanged, a phase will have the shift added to it). -# Define a member function `static const string type()' for that struct which returns a `type name' string for this type. This is used to identify the data type and to infer column names in an mtz file. For example, an F_phi group are defined as follows: \code struct F_phi { float f,phi; F_phi() { f=phi=Nan(); } static const String type() { return "F_phi"; } void friedel() { phi=-phi; } void shift_phase(const ftype dphi) { phi+=dphi; } const bool missing() const { return (isnan(f) || isnan(phi)); } }; \endcode The datalist types are constructed from the individual data type by a template class. If you need to store your new datatype in an MTZ file, you must also define an MTZ_iotype by derivation from clipper::MTZ_iotype_base, create a static instance of the new MTZ_iotype, and add it to the mtz_iotype_registry. */ clipper/dox/develop_map.dox000644 000765 000000 00000027215 11766652736 016234 0ustar00ccbwheel000000 000000 /*! \page p_develop_map Developing using Crystallographic Maps \section s_mapund Understanding Xmaps The most commonly used map object in Clipper is the crystallographic map, or Xmap. This is the map class which is used to describe any function of position in a crystal which obeys the crystal cell repeat and symmetry. Electron density is the most common example. The aim of the Xmap is to provide a fast and efficient way of storing some property, in such a way that the crystallographic symmetry and cell repeat are imposed without any effort from the programmer. Therefore, a clipper::Xmap appears to be infinite in every direction, allowing the map to be queried at any position in crystal space. However, only a unique subregion of a single cell is stored. If a value in the map is changed, then every copy of that value throughout crystal space also changes. \subsection ss_mapgrid Grids Representing the electron density across the whole unit cell is simple enough. A sampling is chosen which is sufficient to represent the electron density to the desired level of detail. The unit cell is then divided into a 3-dimensional grid with the given sampling. The first point is at the origin, and the first point along each line through the array lies on the surface of the unit cell. The last point along each line is the point before the surface of the next cell. Since the cell repeats, there is no point storing each surface twice. There are generally some restrictions on the grid sampling, imposed by the cell dimensions, spacegroup, and FFT requirements. The clipper::Grid_sampling class can be used to select an appropriate grid sampling for any particular problem. The following image shows a slice of a unit cell which has been sampled on a (6x8) grid. 48 points are stored, with fractional coordinates 0...5/6 on the horizontal axis and 0...7/8 on the vertical axis. \image html map_p1.png \image latex map_p1.eps width=5cm The fraction coordinate of any map grid point may therefore be determined by dividing the zero-based grid coordinate by the grid sampling along each direction. \subsection s_mapasu Asymmetric units Unfortunately the general case in crystallography is rather more complex. In addition to the unit cell repeat, most molecules crystallise with some sort of symmetry within the unit cell. Thus the unique region of crystal space, referred to as an asymmetric unit (ASU), is smaller than the the unit cell by a factor equal to the number of symmetry operators. A naive approach to this problem would be to store only an oblong 'brick' within the unit cell. Unfortunately in the general case this does not work, since some symmetry operators are not aligned along grid axes. Even simple cases, such as a single 2-fold rotation axis, can cause problems, as illustrated in the figure below: \image html map_p2.png \image latex map_p2.eps width=5cm The map section shows a sampling of a P2 unit cell. An attempt has been made to select an asymmetric unit using a rectangular subregion of the section. However it can be seen that the origin is related to itself, and the 2-fold axis also relates the points on the left and right-hand edges of the oblong to other points on the same edge. Therefore 26 points are required to store a complete asymmetric unit section, and the brick containing those points is just over half the unit cell wide and contains 32 points. The approach used by the Xmap class is therefore to store a compact brick of density, along with a flag array marking which points within that brick are considered to be part of the ASU, and which are considered to be outside the ASU. \note In actual fact, clipper stores a border of 1 extra cell around the ASU brick. This extra row is used to speed up systematic searches through the density by flagging the edge of the ASU. In addition these extra points cache the number of the symop required to get back into the ASU, making systematic density searches very efficient. \subsection ss_mapcoord Coordinates There are three kinds of coordinates which are commonly used in real space. They are: - Orthogonal (Angstom) coordinates (clipper::Coord_orth) - Fractional (cell) coordinates (clipper::Coord_frac) - Grid coordinates (clipper::Coord_grid) Grid coordinates are always integers, the others are floating point values. Conversion between orthogonal and fractional coordinates is performed using the clipper::Coord_orth::coord_frac() and clipper::Coord_frac::coord_orth() methods, supplying the cell as an argument. e.g. corth.coord_frac(xmap.cell()) Conversion between fractional and grid coordinates is performed using the clipper::Coord_map::coord_frac() and clipper::Coord_frac::coord_map() methods, supplying the grid as an argument. e.g. cfrac.coord_map(xmap.grid_sampling()) \section s_mapxmap The Xmap class The clipper Xmap class therefore holds a flag array and data array corresponding to a compact brick containing at least complete asymmetric unit. The Xmap is constructed by providing a spacegroup, cell, and grid sampling. These are used to determine an appropriate ASU, and allocate an array to store the map data. The data may then be read or written by providing the appropriate grid coordinate. Alternatively, interpolated values and gradients at non-grid locations may be read by providing a fraction coordinate. A variety of interpolation methods are provided for this purpose. In order to use the class efficiently, some important difficulties must be borne in mind. A problem arises when we wish to apply some transformation to the values stored in the map. In this case, we must access every unique value in the asymmetric unit once and once only, applying the desired transformation. Only then will the entire map have been transformed correctly. A second problem arises if we want to access the stored value of the density at some position in crystal space, represented by a grid coordinate. Then it is necessary to search through all the symmetry operators, applying each one in turn to the coordinate to find the operator which brings the coordinate into the stored asymmetric unit. Any cell translations must also be taken into account. The value of the map for that coordinate can then be returned. Clearly this can be time consuming, especially if there are many symmetry operators. Both these problems are addressed by the use of map reference types. These come in two forms: - index-like references (clipper::Xmap_base::Map_reference_index) - coordinate-like references (clipper::Xmap_base::Map_reference_coord) The index-like reference behaves like an index: it stores a reference to a map and an index into that map. It is used to loop over all the values in the asymmetric unit of a map, using the Xmap<>::first(), and Map_reference_index::last() and Map_reference_index::next() methods. The coordinate corresponding to the index can be returned at any point. The coordinate-like reference behaves like a coordinate: it stores a reference to a map and a grid coordinate into that map. However to enhance performance it also stores the index corresponding to that coordinate, and the number of the symmetry operator used to get back into the stored asymmetric unit. Since maps are usually accessed systematically, the next coordinate used will commonly require the same symmetry operator, and so that operator is tried first. An efficient caching mechanism makes incrementing or decrementing the coordinate along the u, v, or w directions particularly fast. The differences between the index-like and coordinate-like reference types can be summarised as follows: - index-like types can only refer to the position of a stored datum, i.e. a coordinate in the stored ASU. - coordinate-like types can refer to any possible position, and therefore also store the symmetry transformations required to get back to the stored data. Use of map reference types is always preferred over requesting a coordinate directly. The accessor methods for the map are designed to encourage efficient usage. Map reference types may be shared between any maps which have the same symmetry and grid sampling. It is the responsibility of the programmer to ensure this restriction is obeyed. \section s_mapcode Xmap code fragments \subsection ss_mapio Importing and exporting Xmaps Importing and exporting Xmaps to or from CCP4 map files couldn't be easier. To import a map, use: \code clipper::CCP4MAPfile file; file.open_read( "my.map" ); file.import_xmap( xmap ); file.close_read(); \endcode The extent and axis order of the input map do not matter, the resulting map will always cover the preferred ASU. However, if there is insufficient information in the input map to obtain an ASU, the remaining portion of the map will be untouched. To export a map, use: \code clipper::CCP4MAPfile file; file.open_write( "my.map" ); file.export_xmap( xmap ); file.close_write(); \endcode \subsection ss_mapexp Expanding a map to a lower symmetry Sometimes it is necessary to expand a map to a lower symmetry. The ASU for the new spacegroup will be larger than the ASU for the old spacegroup, so the additional density values must be generated by applying the symmetry operators from the old spacegroup. This can be handled automatically by the map class. The new map is constructed to share a grid and cell with the old map, but with the new spacegroup. We must ensure that every value in the new map is set, so we loop over the new map using a clipper::Xmap_base::Map_reference_index. The we request the corresponding density from the old map, using the coordinate of the Map_reference_index: \code clipper::Xmap oldmap, newmap; ... newmap.init( newspacegroup, oldmap.cell(), oldmap.grid_sampling() ); clipper::Xmap_base::Map_reference_index ix; for ( ix = newmap.first(); !ix.last(); ix.next() ) { newmap[ ix ] = oldmap.get_data( ix.coord() ); } \endcode This works, but it would be faster to use a Map_reference_coord to access the second map, so that the symmetry operators do not need to be searched every time. The coordinate of the Map_reference_coord can be set from the Map_reference_index into the first map. i.e.: \code clipper::Xmap oldmap, newmap; ... newmap.init( newspacegroup, oldmap.cell(), oldmap.grid_sampling() ); clipper::Xmap_base::Map_reference_index ix; clipper::Xmap_base::Map_reference_coord iy(oldmap); for ( ix = newmap.first(); !ix.last(); ix.next() ) { iy.set_coord( ix.coord() ); newmap[ ix ] = oldmap[ iy ]; } \endcode \subsection ss_mapbloc Looping over a small block of density Sometimes it is necessary to access all of the map values in a cubic or oblong block of the unit cell. To perform this operation efficiently, coordinate-like map references must be used to eliminate the need to search over symmetry operators. Either of the following approaches may be used, depending on the situation: Three map references can be used, one each for looping along the u, v, and w directions. Suppose the loop must run over the box bounded by Coord_grid g0 and Coord_grid g1. This leads to code of the following form: \code clipper::Xmap_base::Map_reference_coord i0, iu, iv, iw; i0 = clipper::Xmap_base::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) { // ---- access xmap[iw] here ---- } \endcode Alternatively, in most cases it is only necessary to optimise the innermost loop. \code int u, v; clipper::Xmap_base::Map_reference_coord ix( xmap ); for ( u = g0.u(); u <= g1.u(); u++ ) for ( v = g0.v(); v <= g1.v(); v++ ) for ( ix.set_coord(Coord_grid(u,v,g0.w())); ix.coord().w() <= g1.w(); ix.next_w() ) { // ---- access xmap[ix] here ---- } \endcode */ clipper/dox/develop_model.dox000644 000765 000000 00000010250 11766652736 016546 0ustar00ccbwheel000000 000000 /*! \page p_develop_model Developing using Atomic Models \section s_model_basic Core model handling facilities Requirements for the manipulation of atomic models in crystallographic calculations are very varied, and often the objects required must be tailored to the specific calculation. Therefore, Clipper provides only the minimum tools required for atomic models to interact with structure factors and maps. More advanced facilities are provided through optional packages. The most common interaction between atomic models and structure factors or maps is through electron density or mask calculation. For this purpose, only a subset of atomic properties are required: element, coordinate, occupancy and temperature factor (U-value). Clipper therefore provides a simple class, clipper::Atom, which contains this information. It has a template constructor which allows it to be initialised from any Atom-like object. Electron density and mask calculations require a list of atoms, therefore a simple class for holding a list of atoms, clipper::Atom_list is provided. This is a trivial extension of std::vector, and provides a template constructor to build an atom list from any vector-like object of atom-like objects. Atom lists can also be constructed using the standard vector methods, e.g. push_back(), insert(). Clipper methods requiring an atom list, e.g. a     structure factor calculation may be given a Clipper::Atom_list, any class derived from that class, or a std::vector as an argument.
    \section s_model_opt Optional model handling packages Two optional packages are provided for model manipulation. Both require the the 'MMDB' coordinate library by E. Krissinel to be installed (see http://msd.ebi.ac.uk/~keb/cldoc/). \subsection ss_model_mmdb MMDB interface. The MMDB interface is a lightweight interface to allow MMDB to be used with Clipper. It consists of one main class: clipper::MMDBAtom_list. This is a trivial extension of clipper::Atom_list which may be used anywhere an Atom_list would be used. It provides an additional constructor which will build an atom list from an MMDB atom selection (i.e. PPCAtom + count). Other classes are provided which may optionally be used to access information in the MMDB hierarchy in the form of Clipper objects. These are trivial extensions of MMDB objects. The MMDB objects may therefore be cast to the Clipper types to access the additional conversion methods. \subsection ss_model_mini MiniMol package. The MiniMol package is a lightweight, STL based implementation of a small subset of the MMDB functionality. It provides simpler tools for manipulating single models and their constituents. The use of STL-style code means that no memory management is required, and all common operations such as assignment and passing variables have the most obvious effect. The minimum necessary information is stored for each object in the hierarchy, however additional information of any type may be added to any object through use of the clipper::PropertyManager. Basic searching and selection tools are provided, and logical 'and' and 'or' operators may be used to combine models, polymers, and monomers. MiniMol provides an MMDBfile class which may be used to extract models from and store models back into an MMDB, or a file.
    \section s_model_which Choosing a model package. If you have very specific model requirements, you may be better off writing your own objects tailored to those requirements, and then deriving an Atom_list class to allow your objects to be communicated to Clipper. Otherwise, consider the following points: - MMDB is a very powerful package, with an enormous range of facilities. However, it requires a good knowledge of C++, and the API can be quite complex. - MiniMol is a very simple package with a concise and intuitive interface. It has a simple API accessible to non-C++ programmers. MiniMol will do simple tasks much more easily than MMDB, but it won't do hard tasks at all. If MiniMol does everything you will need (or can easily be extended to do so), then it is probably a good choice, otherwise use MMDB. */ clipper/dox/donors.eps000644 000765 000000 00000020670 11766652736 015240 0ustar00ccbwheel000000 000000 %!PS-Adobe-2.0 %%Creator: dot version 1.7.11 (Fri Nov 16 14:55:37 GMT 2001) %%For: (cowtan) Kevin Cowtan %%Title: G %%Pages: (atend) %%BoundingBox: 35 35 351 307 %%EndComments %%BeginProlog save /DotDict 200 dict def DotDict begin %%BeginResource: procset /coord-font-family /Times-Roman def /default-font-family /Times-Roman def /coordfont coord-font-family findfont 8 scalefont def /InvScaleFactor 1.0 def /set_scale { dup 1 exch div /InvScaleFactor exch def dup scale } bind def % styles /solid { } bind def /dashed { [9 InvScaleFactor mul dup ] 0 setdash } bind def /dotted { [1 InvScaleFactor mul 6 InvScaleFactor mul] 0 setdash } bind def /invis {/fill {newpath} def /stroke {newpath} def /show {pop newpath} def} bind def /bold { 2 setlinewidth } bind 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ED LWi 0 eq{0.25 /LWi ED}if}D/P1{1 0 5 2 roll 0 0 PE}D/ST{defM setmatrix concat}D/qtfindfont{ true exch true exch{exch pop exch pop dup 0 get dup findfont dup/FontName get 3 -1 roll eq{exit}if}forall exch}d/qtdefinefont{dup 1 get/fxscale exch def 2 get /fslant exch def exch/fencoding exch def[fxscale 0 fslant 1 0 0]makefont fencoding false eq{}{dup maxlength dict begin{1 index/FID ne{def}{pop pop} ifelse}forall/Encoding fencoding def currentdict end}ifelse definefont pop}d/MF {qtfindfont qtdefinefont}D/MSF{findfont exch/slant exch d[1 0 slant 1 0 0] makefont definefont pop}D/DF{findfont/FONTSIZE 3 -1 roll d[FONTSIZE 0 0 FONTSIZE -1 mul 0 0]makefont d}D/ty 0 d/Y{/ty ED}D/Tl{NP 1 index exch MT 1 index 0 rlineto QS}D/T{PCol SC ty MT 1 index dup length exch stringwidth pop 3 -1 roll exch sub exch div exch 0 exch ashow}D/QI{/C save d pageinit/Cx 0 d/Cy 0 d/OMo false d}D/QP{C restore showpage}D %%EndProlog %%BeginSetup /pageinit { % 210*297mm (portrait) 0 842 translate 1 -1 scale/defM matrix 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This section describes the documentation which might help when addressing a particular type of problem. \subsection ss_where_theme_all Documentation common to all problems. Some information is common to all tasks in Clipper. Most fundamental are the coordinate types. There are described in the following essay: \ref p_coords. The most commonly used classes are clipper::Coord_orth, clipper::Coord_frac, clipper::Coord_grid and clipper::HKL. All crystallographic tasks depend upon the spacegroup and cell classes, so read their documentation. The cell class is clipper::Cell, and the spacegroup class is clipper::Spacegroup. You may want to look at their parent classes, Cell_descr, and clipper::Spgr_descr, which are used to initialise the classes if the information is not coming from a file. If you are going to need to perform operations on coordinates, then you may want to look at the clipper::RTop_orth documentation. Its counterpart, clipper::RTop_frac is the base class of the symmetry operator clipper::Symop. Often, the parent classes of a class also contain useful methods. For example, the coordinate classes are all derived from clipper::Vec3, and the operators are derived from clipper::RTop. The clipper::Util class may contain some helpful utility functions. The clipper::String class is a trivial extension of the STL std::string. You can use either interchangeably. \subsection ss_where_theme_hkl Documentation for reflection-related problems. First, look at the essay \ref p_develop_hkl, which describes how Clipper handles reciprocal space data. The fundamental types which hold lists of HKL's and lists of associated reflection data (e.g. F's, phases, etc.) are clipper::HKL_info and clipper::HKL_data. clipper::HKL_data is a template class which can be used to hold any kind of data. A range of common datatypes are provided which you can store in this object: Look at the derived classes of clipper::Datatype_base for a list. Alternatively, you can add your own. Most common reflection data conversions have built in methods. Look at the clipper::HKL_data::compute() method. For operators to use with it, look at the class listing for classes labelled clipper::datatypes::Compute_*. Scaling of data is also built in. See clipper::ResolutionFn and the examples on that page, and the derived classes of clipper::BasisFn_base and clipper::TargetFn_base. \subsection ss_where_theme_map Documentation for map-related problems. First, look at the essay \ref p_develop_map, which describes how Clipper handles real space map data. Crystallographic maps are handled by the clipper::Xmap class. Calculation of FFT's to and from reciprocal space is build in to this class, as are interpolation methods. The clipper::Map_stats class provides tools for calculating map statistics. Calculation of maps and masks from atomic coordinates is handled in the contrib package by the EDcalc- and MASKcalc- classes. Filtering of maps and calculation of masks is aided by the MapFilter- classes in the contrib package. Non-crystallographic maps (i.e. maps with no symmetry or cell repeat) are handled by the clipper::NXmap class. Non-crystallographic maps may be referred into a crystallographic frame using the clipper::NXoperator class. \subsection ss_where_theme_model Documentation for model-related problems. First, look at the essay \ref p_develop_model, which describes how Clipper handles atomic models. The clipper::Atom and clipper::Atom_list classes provide basic support for atoms and lists of atoms, or you can use the more advanced MMDB or MiniMol packages. To calculate structure factors, maps, or masks from a coordinate model, look at the SFcalc-, EDcalc-, and MASKcalc- classes in the contrib package.
    \section s_where_task Task index This section describes the documentation which might help when addressing a particular crystallographic task. \subsection ss_where_molrep Molecular Replacement. Rotations are handled in a generic form as Quaternions by the clipper::Rotation class. These may be converted to and from Polar angles, Euler angles (24 conventions), and matrix representations. See the clipper::Polar_ccp4, clipper::Euler_ccp4, clipper::Euler, and clipper::Mat33 classes. Rotation-translation operators are handled by the derived classes of clipper::RTop, i.e. clipper::RTop_orth and clipper::RTop_frac. \subsection ss_where_phaseimp Phase improvement (Density modification) Filtering of maps and calculation of masks is aided by the MapFilter- classes in the contrib package. Data scaling and sigmaa estimation can be performed using the clipper::ResolutionFn class and its related classes. \subsection ss_where_refinement Refinement Agarwal coefficients for calculation of refinement residual gradients may be generated using the clipper::AtomShapeFn class. Data scaling and sigmaa estimation can be performed using the clipper::ResolutionFn class and its related classes. \subsection ss_where_modelbuild Model building FFFear-style translation functions may be calculated using the FFFear- classes in the contrib package. */ clipper/clipper/ccp4/000755 000765 000000 00000000000 13061476122 014672 5ustar00ccbwheel000000 000000 clipper/clipper/cctbx/000755 000765 000000 00000000000 12057357010 015142 5ustar00ccbwheel000000 000000 clipper/clipper/cif/000755 000765 000000 00000000000 12543245351 014604 5ustar00ccbwheel000000 000000 clipper/clipper/clipper-ccp4.h000644 000765 000000 00000000344 11766652736 016521 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CCP4_H #define CLIPPER_CCP4_H #include "clipper/ccp4/ccp4_utils.h" #include "clipper/ccp4/ccp4_mtz_io.h" #include "clipper/ccp4/ccp4_map_io.h" #endif clipper/clipper/clipper-cctbx.h000644 000765 000000 00000000236 11766652736 016773 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CCTBX_H #define CLIPPER_CCTBX_H #include "clipper/cctbx/clipper_cctbx.h" #endif clipper/clipper/clipper-cif.h000644 000765 000000 00000000226 11766652736 016430 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CIF_H #define CLIPPER_CIF_H #include "clipper/cif/cif_data_io.h" #endif clipper/clipper/clipper-cns.h000644 000765 000000 00000000271 11766652736 016452 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CNS_H #define CLIPPER_CNS_H #include "clipper/cns/cns_hkl_io.h" #include "clipper/cns/cns_map_io.h" #endif clipper/clipper/clipper-contrib.h000644 000765 000000 00000000776 11766652736 017341 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CONTRIB_H #define CLIPPER_CONTRIB_H #include "clipper/contrib/sfcalc.h" #include "clipper/contrib/edcalc.h" #include "clipper/contrib/sfcalc_obs.h" #include "clipper/contrib/sfweight.h" #include "clipper/contrib/sfscale.h" #include "clipper/contrib/convolution_search.h" #include "clipper/contrib/fffear.h" #include "clipper/contrib/mapfilter.h" #include "clipper/contrib/skeleton.h" #include "clipper/contrib/originmatch.h" #endif clipper/clipper/clipper-minimol.h000644 000765 000000 00000000373 11766652736 017336 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2003 Kevin Cowtan */ #ifndef CLIPPER_MINIMOL_H #define CLIPPER_MINIMOL_H #include "clipper/minimol/minimol_utils.h" #include "clipper/minimol/minimol_io.h" #include "clipper/minimol/container_minimol.h" #endif clipper/clipper/clipper-mmdb.h000644 000765 000000 00000000232 11766652736 016603 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2003 Kevin Cowtan */ #ifndef CLIPPER_MMDB_H #define CLIPPER_MMDB_H #include "clipper/mmdb/clipper_mmdb.h" #endif clipper/clipper/clipper-mmdbold.h000644 000765 000000 00000000245 11766652736 017306 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2003 Kevin Cowtan */ #ifndef CLIPPER_MMDBOLD_H #define CLIPPER_MMDBOLD_H #include "clipper/mmdbold/container_mmdb.h" #endif clipper/clipper/clipper-phs.h000644 000765 000000 00000000221 11766652736 016454 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_PHS_H #define CLIPPER_PHS_H #include "clipper/phs/phs_io.h" #endif clipper/clipper/clipper.h000644 000765 000000 00000001036 11766652736 015671 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CORE_H #define CLIPPER_CORE_H #include "clipper/core/container_hkl.h" #include "clipper/core/container_map.h" #include "clipper/core/rotation.h" #include "clipper/core/ramachandran.h" #include "clipper/core/hkl_compute.h" #include "clipper/core/hkl_operators.h" #include "clipper/core/resol_targetfn.h" #include "clipper/core/map_interp.h" #include "clipper/core/map_utils.h" #include "clipper/core/atomsf.h" #include "clipper/core/clipper_instance.h" #endif clipper/clipper/cns/000755 000765 000000 00000000000 12500050635 014616 5ustar00ccbwheel000000 000000 clipper/clipper/contrib/000755 000765 000000 00000000000 12506727731 015511 5ustar00ccbwheel000000 000000 clipper/clipper/core/000755 000765 000000 00000000000 13061476122 014771 5ustar00ccbwheel000000 000000 clipper/clipper/fortran/000755 000765 000000 00000000000 12057357010 015512 5ustar00ccbwheel000000 000000 clipper/clipper/Makefile.am000644 000765 000000 00000006720 12506727731 016112 0ustar00ccbwheel000000 000000 pkginclude_HEADERS = \ clipper-ccp4.h clipper-contrib.h clipper-phs.h \ clipper-cctbx.h clipper-minimol.h clipper.h \ clipper-cif.h clipper-mmdb.h minimal-clipper-hkl.h \ clipper-cns.h minimal-clipper-map.h SUBDIRS = core AM_CPPFLAGS=-I$(top_srcdir) if BUILD_CONTRIB SUBDIRS += contrib endif lib_LTLIBRARIES = if BUILD_MMDB lib_LTLIBRARIES += mmdb/libclipper-mmdb.la mmdb_libclipper_mmdb_la_LDFLAGS = @VERSION_INFO@ mmdb_libclipper_mmdb_la_LIBADD = core/libclipper-core.la -lmmdb2 mmdb_libclipper_mmdb_la_SOURCES = mmdb/clipper_mmdb.cpp mmdb_includedir=$(pkgincludedir)/mmdb mmdb_include_HEADERS = mmdb/clipper_mmdb.h endif if BUILD_MINIMOL lib_LTLIBRARIES += minimol/libclipper-minimol.la minimol_libclipper_minimol_la_LDFLAGS = @VERSION_INFO@ # minimol uses libmmdb directly (although is included # indirectly, via clipper/clipper-mmdb.h) minimol_libclipper_minimol_la_LIBADD = core/libclipper-core.la \ mmdb/libclipper-mmdb.la -lmmdb2 minimol_libclipper_minimol_la_SOURCES = \ minimol/minimol.cpp minimol/container_minimol.cpp minimol/minimol_data.cpp \ minimol/minimol_io.cpp minimol/minimol_seq.cpp minimol/minimol_utils.cpp minimol_includedir=$(pkgincludedir)/minimol minimol_include_HEADERS = \ minimol/container_minimol.h minimol/minimol_data.h minimol/minimol_seq.h \ minimol/minimol.h minimol/minimol_io.h minimol/minimol_utils.h endif if BUILD_PHS lib_LTLIBRARIES += phs/libclipper-phs.la phs_libclipper_phs_la_LDFLAGS = @VERSION_INFO@ phs_libclipper_phs_la_LIBADD = core/libclipper-core.la phs_libclipper_phs_la_SOURCES = phs/phs_io.cpp phs_includedir=$(pkgincludedir)/phs phs_include_HEADERS = phs/phs_io.h endif if BUILD_CIF lib_LTLIBRARIES += cif/libclipper-cif.la cif_libclipper_cif_la_LDFLAGS = @VERSION_INFO@ cif_libclipper_cif_la_LIBADD = core/libclipper-core.la -lmmdb2 cif_libclipper_cif_la_SOURCES = cif/cif_data_io.cpp cif_includedir=$(pkgincludedir)/cif cif_include_HEADERS = cif/cif_data_io.h endif if BUILD_CCP4 lib_LTLIBRARIES += ccp4/libclipper-ccp4.la ccp4_libclipper_ccp4_la_LDFLAGS = @VERSION_INFO@ ccp4_libclipper_ccp4_la_LIBADD = core/libclipper-core.la -lccp4c ccp4_libclipper_ccp4_la_SOURCES = \ ccp4/ccp4_mtz_types.cpp ccp4/ccp4_mtz_io.cpp \ ccp4/ccp4_map_io.cpp ccp4/ccp4_utils.cpp ccp4_includedir=$(pkgincludedir)/ccp4 ccp4_include_HEADERS = \ ccp4/ccp4_map_io.h ccp4/ccp4_mtz_io.h \ ccp4/ccp4_mtz_types.h ccp4/ccp4_utils.h endif if BUILD_CCTBX lib_LTLIBRARIES += cctbx/libclipper-cctbx.la cctbx_libclipper_cctbx_la_LDFLAGS = @VERSION_INFO@ cctbx_libclipper_cctbx_la_LIBADD = core/libclipper-core.la -lsgtbx -luctbx cctbx_libclipper_cctbx_la_SOURCES = cctbx/clipper_cctbx.cpp cctbx_includedir=$(pkgincludedir)/cctbx cctbx_include_HEADERS = cctbx/clipper_cctbx.h endif if BUILD_CNS lib_LTLIBRARIES += cns/libclipper-cns.la cns_libclipper_cns_la_LDFLAGS = @VERSION_INFO@ cns_libclipper_cns_la_LIBADD = core/libclipper-core.la cns_libclipper_cns_la_SOURCES = cns/cns_hkl_io.cpp cns/cns_map_io.cpp cns_includedir=$(pkgincludedir)/cns cns_include_HEADERS = cns/cns_hkl_io.h cns/cns_map_io.h endif if BUILD_FORTRAN lib_LTLIBRARIES += fortran/libclipper-fortran.la fortran_libclipper_fortran_la_LDFLAGS = @VERSION_INFO@ fortran_libclipper_fortran_la_LIBADD = core/libclipper-core.la \ contrib/libclipper-contrib.la 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uninstall-cctbx_includeHEADERS uninstall-cif_includeHEADERS \ uninstall-cns_includeHEADERS uninstall-libLTLIBRARIES \ uninstall-minimol_includeHEADERS uninstall-mmdb_includeHEADERS \ uninstall-phs_includeHEADERS uninstall-pkgincludeHEADERS # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: clipper/clipper/minimal-clipper-hkl.h000644 000765 000000 00000000467 11766652736 020100 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CORE_H #define CLIPPER_CORE_H #include "clipper/core/container_hkl.h" #include "clipper/core/rotation.h" #include "clipper/core/hkl_compute.h" #include "clipper/core/hkl_operators.h" #include "clipper/core/resol_targetfn.h" #endif clipper/clipper/minimal-clipper-map.h000644 000765 000000 00000000411 11766652736 020064 0ustar00ccbwheel000000 000000 /* Clipper header file */ /* (C) 2000-2002 Kevin Cowtan */ #ifndef CLIPPER_CORE_H #define CLIPPER_CORE_H #include "clipper/core/container_map.h" #include "clipper/core/rotation.h" #include "clipper/core/map_interp.h" #include "clipper/core/map_utils.h" #endif clipper/clipper/minimol/000755 000765 000000 00000000000 12506727731 015515 5ustar00ccbwheel000000 000000 clipper/clipper/mmdb/000755 000765 000000 00000000000 12506727731 014770 5ustar00ccbwheel000000 000000 clipper/clipper/mmdbold/000755 000765 000000 00000000000 12057357010 015455 5ustar00ccbwheel000000 000000 clipper/clipper/mtz/000755 000765 000000 00000000000 12506727731 014663 5ustar00ccbwheel000000 000000 clipper/clipper/phs/000755 000765 000000 00000000000 12500050540 014620 5ustar00ccbwheel000000 000000 clipper/clipper/phs/phs_io.cpp000644 000765 000000 00000024676 11766652736 016660 0ustar00ccbwheel000000 000000 /* phs_io.cpp: class file for reflection data phs importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "phs_io.h" extern "C" { #include } namespace clipper { /*! Constructing an PHSfile does nothing except flag the object as not attached to any file for either input or output */ PHSfile::PHSfile() { mode = NONE; } /*! Close any files which were left open. This is particularly important since to access the PHS file efficiently, data reads and writes are deferred until the file is closed. */ PHSfile::~PHSfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case NONE: break; } } /*! The file is opened for reading. This PHSfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another PHSfile object could be used to access another file. \param filename_in The input filename or pathname. */ void PHSfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "PHSfile: open_read - File already open" ) ); // open the phs f_sigf_i = NULL; phi_wt_i = NULL; filename = filename_in; FILE* phs = fopen( filename.c_str(), "r" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: open_read - Could not read: "+filename ) ); fclose( phs ); mode = READ; } /*! Close the file after reading. This command also actually fills in the data in any HKL_data structures which have been marked for import. */ void PHSfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "PHSfile: no file open for read" ) ); // make sure the data list is sized if ( f_sigf_i != NULL ) f_sigf_i->update(); if ( phi_wt_i != NULL ) phi_wt_i->update(); int h, k, l; HKL hkl; xtype x1[2], x2[2]; float f1, f2, f3, f4; char line[240]; FILE* phs = fopen( filename.c_str(), "r" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: import_hkl_data - Could not read: "+filename ) ); // read the data from the PHS while ( fgets( line, 240, phs ) != NULL ) { f1 = f2 = f3 = f4 = 0.0; // default sigf to 0 in case missing sscanf( line, " %i %i %i %f %f %f %f", &h, &k, &l, &f1, &f2, &f3, &f4 ); hkl = HKL( h, k, l ); x1[0] = xtype(f1); x1[1] = xtype(f4); x2[0] = xtype(Util::d2rad(ftype(f3))); x2[1] = xtype(f2); if ( f_sigf_i != NULL ) f_sigf_i->data_import( hkl, x1 ); if ( phi_wt_i != NULL ) phi_wt_i->data_import( hkl, x2 ); } fclose( phs ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). \param filename_out The output filename or pathname. */ void PHSfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "PHSfile: open_write - File already open" ) ); // open the output phs hkl_ptr = NULL; f_sigf_o = NULL; phi_wt_o = NULL; filename = filename_out; FILE* phs = fopen( filename.c_str(), "w" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: open_write - Could not write: "+filename ) ); fclose( phs ); mode = WRITE; } /*! Close the file after writing. This command also actually writes the data reflection list from the HKL_info object and the data from any HKL_data objects which have been marked for import. */ void PHSfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "PHSfile: close_write - no file open for write" ) ); // export the marked list data to an phs file if ( hkl_ptr == NULL ) Message::message( Message_fatal( "PHSfile: close_write - no refln list exported" ) ); const HKL_info& hklinf = *hkl_ptr; HKL hkl; xtype x1[2], x2[2]; float f1, f2, f3, f4; f1 = f2 = f3 = f4 = 0.0; FILE* phs = fopen( filename.c_str(), "w" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: close_write - Could not write: "+filename ) ); HKL_info::HKL_reference_index ih; for ( ih = hklinf.first(); !ih.last(); ih.next() ) { hkl = ih.hkl(); if ( f_sigf_o != NULL ) f_sigf_o->data_export( hkl, x1 ); if ( phi_wt_o != NULL ) phi_wt_o->data_export( hkl, x2 ); f1 = float(x1[0]); f4 = float(x1[1]); f3 = float(Util::rad2d(ftype(x2[0]))); f2 = float(x2[1]); fprintf( phs, "%6i %6i %6i %11.3f %11.3f %11.3f %11.3f\n", hkl.h(), hkl.k(), hkl.l(), f1, f2, f3, f4 ); } fclose( phs ); mode = NONE; } /*! Get the resolution limit from the PHS file. Since a PHS file does not contain cell information, a Cell object must be supplied, which will be used to determine the resultion. The result is the resolution determined by the most extreme reflection in the file. \return The resolution. */ Resolution PHSfile::resolution( const Cell& cell ) const { if ( mode != READ ) Message::message( Message_fatal( "PHSfile: resolution - no file open for read" ) ); HKL hkl; int h, k, l; char line[240]; FILE* phs = fopen( filename.c_str(), "r" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: resolution - Could not read: "+filename ) ); // read the reflections from the phs ftype slim = 0.0; while ( fgets( line, 240, phs ) != NULL ) { sscanf( line, " %i %i %i", &h, &k, &l ); hkl = HKL( h, k, l ); slim = Util::max( slim, hkl.invresolsq(cell) ); } fclose( phs ); return Resolution( 1.0/sqrt(slim) ); } /*! Import the list of reflection HKLs from an PHS file into an HKL_info object. If the resolution limit of the HKL_info object is lower than the limit of the file, any excess reflections will be rejected, as will any systematic absences or duplicates. \param target The HKL_info object to be initialised. */ void PHSfile::import_hkl_info( HKL_info& target ) { if ( mode != READ ) Message::message( Message_fatal( "PHSfile: import_hkl_info - no file open for read" ) ); std::vector hkls; HKL hkl; int h, k, l; char line[240]; FILE* phs = fopen( filename.c_str(), "r" ); if ( phs == NULL ) Message::message( Message_fatal( "PHSfile: import_hkl_info - Could not read: "+filename ) ); // read the reflections from the phs ftype slim = target.resolution().invresolsq_limit(); while ( fgets( line, 240, phs ) != NULL ) { sscanf( line, " %i %i %i", &h, &k, &l ); hkl = HKL( h, k, l ); if ( hkl.invresolsq(target.cell()) < slim ) hkls.push_back( hkl ); } fclose( phs ); target.add_hkl_list( hkls ); } /*! Import data from an PHS file into an HKL_data object. This routine does not actually read any data, but rather marks the data to be read when the file is closed. The data to be read (F_sigF or Phi_fom) will be selected based on the type of the HKL_data object. \param cdata The HKL_data object into which data is to be imported. */ void PHSfile::import_hkl_data( HKL_data_base& cdata ) { if ( mode != READ ) Message::message( Message_fatal( "PHSfile: import_hkl_data - no file open for read" ) ); if ( cdata.type() == data32::F_sigF::type() ) f_sigf_i = &cdata; else if ( cdata.type() == data32::Phi_fom::type() ) phi_wt_i = &cdata; else Message::message( Message_fatal( "PHSfile: import_hkl_data - data must be F_sigF or Phi_fom" ) ); } /*! Export the list of reflection HKLs to an PHS file from an HKL_info object. */ void PHSfile::export_hkl_info( const HKL_info& target ) { if ( mode != WRITE ) Message::message( Message_fatal( "PHSfile: export_hkl_info - no file open for write" ) ); hkl_ptr = ⌖ } /*! Export data from an HKL_data object into an PHS file. This routine does not actually write any data, but rather marks the data to be written when the file is closed. The data to be read (F_sigF or Phi_fom) will be selected based on the type of the HKL_data object. \param cdata The HKL_data object from which data is to be exported. */ void PHSfile::export_hkl_data( const HKL_data_base& cdata ) { if ( mode != WRITE ) Message::message( Message_fatal( "PHSfile: export_hkl_data - no file open for write" ) ); if ( cdata.type() == data32::F_sigF::type() ) f_sigf_o = &cdata; else if ( cdata.type() == data32::Phi_fom::type() ) phi_wt_o = &cdata; else Message::message( Message_fatal( "PHSfile: export_hkl_data - data must be F_sigF or Phi_fom" ) ); } } // namespace clipper clipper/clipper/phs/phs_io.h000644 000765 000000 00000007751 11766652736 016320 0ustar00ccbwheel000000 000000 /*! \file lib/phs_io.h Header file for reflection data phs importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_PHS_IO #define CLIPPER_PHS_IO #include "../core/hkl_datatypes.h" namespace clipper { //! PHS import/export parent class for clipper objects /*! This is the import/export class which can be linked to an phs file and be used to transfer data into or out of a Clipper data structure. */ class PHSfile { public: //! Constructor: does nothing PHSfile(); //! Destructor: close any file that was left open ~PHSfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for write access void open_write( const String filename_out ); //! Close a file after writing void close_write(); //! get file resolution Resolution resolution( const Cell& cell ) const; //! read the reflection list from the PHS file void import_hkl_info( HKL_info& target ); //! mark a hkl_data for import from PHS file void import_hkl_data( HKL_data_base& cdata ); //! write the reflection list to the PHS file void export_hkl_info( const HKL_info& target ); //! mark a hkl_data for export to PHS file void export_hkl_data( const HKL_data_base& cdata ); private: enum PHSmode { NONE, READ, WRITE }; PHSmode mode; //!< file mode String filename; //!< input/output file HKL_data_base* f_sigf_i; //!< input HKL_data object HKL_data_base* phi_wt_i; //!< input HKL_data object const HKL_data_base* f_sigf_o; //!< output HKL_data object const HKL_data_base* phi_wt_o; //!< output HKL_data object //! object which supplies the hkl list (write mode only) const HKL_info* hkl_ptr; }; } // namespace clipper #endif clipper/clipper/mtz/Makefile.am000644 000765 000000 00000001027 12506727731 016717 0ustar00ccbwheel000000 000000 # Copyright 2002 # For licence conditions, see the file COPYING in the distribution. libclipper_mtz_la_SOURCES = mtz_types.cpp mtz_io.cpp map_io.cpp libclipper_mtz_a_SOURCES = $(libclipper_mtz_la_SOURCES) library_include_HEADERS = map_io.h mtz_io.h mtz_types.h library_includedir = $(pkgincludedir)/mtz #libtool lib_LTLIBRARIES = libclipper-mtz.la #non libtool #noinst_LIBRARIES = libclipper-mtz.a libclipper_mtz_la_LDFLAGS = -version-info 1:0 INCLUDES = $(MCCP4_CXXFLAGS) libclipper_mtz_a_AR = $(AR) $(AR_FLAGS) clipper/clipper/mtz/Makefile.in000644 000765 000000 00000032725 11766652736 016752 0ustar00ccbwheel000000 000000 # Makefile.in generated by automake 1.6.3 from Makefile.am. # @configure_input@ # Copyright 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002 # Free Software Foundation, Inc. # This Makefile.in is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # even the implied warranty of MERCHANTABILITY or FITNESS FOR A # PARTICULAR PURPOSE. @SET_MAKE@ # Copyright 2002 # For licence conditions, see the file COPYING in the distribution. 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Constructing an MAPfile does nothing except flag the object as not attached to any file for either input or output */ MAPfile::MAPfile() { mode = NONE; } /*! Close any files which were left open. This is particularly important since to access the MAP file efficiently, data reads and writes are deferred until the file is closed. */ MAPfile::~MAPfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; } } /*! The file is opened for reading. This MAPfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another MAPfile object could be used to access another file. \param filename_in The input filename or pathname. */ void MAPfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "MAPfile: open_read - File already open" ) ); filename = filename_in; mode = READ; // read the file header char title[240], symop[80]; int dtyp, nsec, spg; int grid[3], orderfms[3], orderxyz[3], gfms0[3], gfms1[3]; float cp[6], min, max, mean, rms; cmap_io::CMMFile* file = cmap_io::ccp4_cmap_open_read( filename.c_str(), title, &dtyp, orderfms, grid, &gfms0[0], &gfms1[0], &gfms0[1], &gfms1[1], &gfms0[2], &nsec, &spg, cp, &min, &max, &mean, &rms ); gfms1[2] = gfms0[2] + nsec - 1; String symops; for ( int i = 0; i < cmap_io::ccp4_cmap_num_symop(file); i++ ) { cmap_io::ccp4_cmap_nth_symop(file, i, symop); symops += String( symop ) + ";"; } cmap_io::ccp4_cmap_close( file ); // get axis order for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // store header info spacegroup_ = Spacegroup( Spgr_descr( symops, Spgr_descr::Symops ) ); cell_ = Cell( Cell_descr( cp[0], cp[1], cp[2], cp[3], cp[4], cp[5] ) ); grid_sam_ = Grid_sampling( grid[0], grid[1], grid[2] ); grid_map_ = Grid_range( Coord_grid( gfms0[orderxyz[0]], gfms0[orderxyz[1]], gfms0[orderxyz[2]] ), Coord_grid( gfms1[orderxyz[0]], gfms1[orderxyz[1]], gfms1[orderxyz[2]] ) ); /* std::cout << " AO " << orderxyz[0] << " " << orderxyz[1] << " " << orderxyz[2] << "\n"; std::cout << " GC " << grid[0] << " " << grid[1] << " " << grid[2] << "\n"; std::cout << " G0 " << gfms0[orderxyz[0]] << " " << gfms0[orderxyz[1]] << " " << gfms0[orderxyz[2]] << "\n"; std::cout << " G1 " << gfms1[orderxyz[0]] << " " << gfms1[orderxyz[1]] << " " << gfms1[orderxyz[2]] << "\n"; */ } /*! Close the file after reading. */ void MAPfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "MAPfile: no file open for read" ) ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). \param filename_out The output filename or pathname. */ void MAPfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "MAPfile: open_write - File already open" ) ); filename = filename_out; mode = WRITE; } /*! Close the file after writing. */ void MAPfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "MAPfile: no file open for write" ) ); mode = NONE; } /*! When writing an NXmap, the cell for the output map must be set using set_cell(). Note that the NXmap is rather more general than the CCP4 map, since it can take an arbitrary rotation+skew matrix. The resulting map will only be sensible if the NXmap grid skew matrix reflects the supplied cell. This is not possible in the general case. (Alternatively, opening an equivalent map for read and then closing it again will also set the cell). \param cell The cell description for the output map file. */ void MAPfile::set_cell( const Cell& cell ) { if ( mode != WRITE ) Message::message( Message_fatal( "MAPfile: no file open for write" ) ); cell_ = cell; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& MAPfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& MAPfile::cell() const { return cell_; } /*! Get the grid sampling from the MTZ file. \return The grid sampling. */ const Grid_sampling& MAPfile::grid_sampling() const { return grid_sam_; } /*! Import a complete Xmap object. The supplied Xmap object is examined, and if any of the parameters (spacegroup, cell, or grid_sampling) are unset, then they will be set using values from the file. The data is the imported from the file. If the spacegroups mismatch, the resulting map will obey its spacegroup symmetry, but no expansion will be performed if the file has a higher symmetry and only holds an asymmetric unit. \param xmap The Xmap to be imported. */ template void MAPfile::import_xmap( Xmap& xmap ) const { if ( mode != READ ) Message::message( Message_fatal( "MAPfile: no file open for read" ) ); // first check if the HKL_info params are already set Spacegroup s = xmap.spacegroup(); Cell c = xmap.cell(); Grid_sampling r = xmap.grid_sampling(); // import any missing params if ( s.is_null() ) s = spacegroup_; if ( c.is_null() ) c = cell_; if ( r.is_null() ) r = grid_sam_; xmap.init( s, c, r ); // read the file header char title[80]; int dtyp, nsec, spg; int grid[3], orderfms[3], orderxyz[3], gfms0[3], gfms1[3]; float cp[6], min, max, mean, rms; cmap_io::CMMFile* file = cmap_io::ccp4_cmap_open_read( filename.c_str(), title, &dtyp, orderfms, grid, &gfms0[0], &gfms1[0], &gfms0[1], &gfms1[1], &gfms0[2], &nsec, &spg, cp, &min, &max, &mean, &rms ); gfms1[2] = gfms0[2] + nsec - 1; // get axis order for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // read the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; Xmap_base::Map_reference_coord x( xmap ); for ( g[2] = gfms0[2]; g[2] <= gfms1[2]; g[2]++ ) { index = 0; cmap_io::ccp4_cmap_read_section_trans( file, §ion[0] ); for ( g[1] = gfms0[1]; g[1] <= gfms1[1]; g[1]++ ) { for ( g[0] = gfms0[0]; g[0] <= gfms1[0]; g[0]++ ) { x.set_coord( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ); xmap[x] = T( section[ index++ ] ); } } } // done cmap_io::ccp4_cmap_close( file ); } /*! \param xmap The Xmap to be exported. */ template void MAPfile::export_xmap( const Xmap& xmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "MAPfile: no file open for write" ) ); const char* title = "From clipper Xmap "; char symop[80]; int dtyp, nsec, spg; int grid[3], orderfms[3], orderxyz[3], gfms0[3], gfms1[3]; float cp[6]; dtyp = 2; // mode spg = xmap.spacegroup().descr().spacegroup_number(); // spacegroup // get axis order switch ( spg ) { case 1: case 2: case 3: case 4: case 10: case 16: case 17: case 18: case 20: case 21: case 23: orderfms[0] = 2; orderfms[1] = 1; orderfms[2] = 3; break; default: orderfms[0] = 3; orderfms[1] = 1; orderfms[2] = 2; break; } for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // grids for ( int i = 0; i < 3; i++ ) { grid[i] = xmap.grid_sampling()[i]; gfms0[orderxyz[i]] = xmap.grid_asu().min()[i]; gfms1[orderxyz[i]] = xmap.grid_asu().max()[i]; } Cell_descr cd = xmap.cell().descr(); cp[0] = cd.a(); cp[3] = cd.alpha_deg(); cp[1] = cd.b(); cp[4] = cd.beta_deg (); cp[2] = cd.c(); cp[5] = cd.gamma_deg(); nsec = gfms1[2] - gfms0[2] + 1; cmap_io::CMMFile* file = cmap_io::ccp4_cmap_open_write( filename.c_str(), title, dtyp, orderfms, grid, gfms0[0], gfms1[0], gfms0[1], gfms1[1], gfms0[2], nsec, spg, cp); // write symops cmap_io::ccp4_cmap_set_num_symop( file, xmap.spacegroup().num_symops() ); for ( int i = 0; i < xmap.spacegroup().num_symops(); i++ ) { String strop = xmap.spacegroup().symop(i).format(); for ( int j = 0; j < 80; j++ ) symop[j] = ' '; for ( int j = 0; j < strop.length(); j++ ) symop[j] = strop[j]; cmap_io::ccp4_cmap_set_nth_symop( file, i, symop ); } // write the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; Xmap_base::Map_reference_coord x( xmap ); for ( g[2] = gfms0[2]; g[2] <= gfms1[2]; g[2]++ ) { index = 0; for ( g[1] = gfms0[1]; g[1] <= gfms1[1]; g[1]++ ) { for ( g[0] = gfms0[0]; g[0] <= gfms1[0]; g[0]++ ) { x.set_coord( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ); section[ index++ ] = float( xmap[x] ); } } cmap_io::ccp4_cmap_write_section( file, §ion[0] ); } // done cmap_io::ccp4_cmap_close( file ); } /*! \param nxmap The NXmap to be imported. */ template void MAPfile::import_nxmap( NXmap& nxmap ) const { if ( mode != READ ) Message::message( Message_fatal( "MAPfile: no file open for read" ) ); nxmap.init( cell_, grid_sam_, grid_map_ ); // read the file header char title[80]; int dtyp, nsec, spg; int grid[3], orderfms[3], orderxyz[3], gfms0[3], gfms1[3]; float cp[6], min, max, mean, rms; cmap_io::CMMFile* file = cmap_io::ccp4_cmap_open_read( filename.c_str(), title, &dtyp, orderfms, grid, &gfms0[0], &gfms1[0], &gfms0[1], &gfms1[1], &gfms0[2], &nsec, &spg, cp, &min, &max, &mean, &rms ); gfms1[2] = gfms0[2] + nsec - 1; // get axis order for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // read the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; for ( g[2] = 0; g[2] <= gfms1[2]-gfms0[2]; g[2]++ ) { index = 0; cmap_io::ccp4_cmap_read_section_trans( file, §ion[0] ); for ( g[1] = 0; g[1] <= gfms1[1]-gfms0[1]; g[1]++ ) { for ( g[0] = 0; g[0] <= gfms1[0]-gfms0[0]; g[0]++ ) { nxmap.set_data( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ), T( section[ index++ ] ) ); } } } // done cmap_io::ccp4_cmap_close( file ); } /*! The cell for the output map must have been set using set_cell_descr(). Note that the NXmap is rather more general than the CCP4 map, since it can take an arbitrary rotation+skew matrix. The resulting map will only be sensible if the NXmap grid skew matrix reflects the supplied cell. This is not possible in the general case. \param nxmap The NXmap to be exported. */ template void MAPfile::export_nxmap( const NXmap& nxmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "MAPfile: no file open for write" ) ); const char* title = "From clipper NXmap "; const char* symop = "X, Y, Z "; int dtyp, nsec, spg; int grid[3], orderfms[3], orderxyz[3], gfms0[3], gfms1[3]; float cp[6]; dtyp = 2; // mode spg = 1; // spacegroup orderfms[0] = 2; orderfms[1] = 1; orderfms[2] = 3; // axis order for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; /* Because CCP4 maps don't allow an arbitrary skew matrix, we have to jump through hoops to try and fit an NXmap into one. This code will work for those cases where it is possible and produce garbage otherwise. Don't even try to understand this unless you are pretty smart. */ // cell (set by user, or from previous map) cp[0] = cell_.descr().a(); cp[3] = cell_.descr().alpha_deg(); cp[1] = cell_.descr().b(); cp[4] = cell_.descr().beta_deg (); cp[2] = cell_.descr().c(); cp[5] = cell_.descr().gamma_deg(); // grid (calculated to fit with cell provided - assume angles match) Coord_frac c0, c1; c0 = nxmap.coord_orth( Coord_map(0,0,0) ).coord_frac(cell_); c1 = nxmap.coord_orth( Coord_map( nxmap.grid().nu(), nxmap.grid().nv(), nxmap.grid().nw() ) ).coord_frac(cell_); grid_sam_ = Grid_sampling( Util::intr( ftype(nxmap.grid().nu())/(c1.u()-c0.u()) ), Util::intr( ftype(nxmap.grid().nv())/(c1.v()-c0.v()) ), Util::intr( ftype(nxmap.grid().nw())/(c1.w()-c0.w()) ) ); Coord_grid g0 = c0.coord_grid(grid_sam_); Coord_grid g1 = g0 + Coord_grid(nxmap.grid()) - Coord_grid(1,1,1); grid_map_ = Grid_range( g0, g1 ); for ( int i = 0; i < 3; i++ ) { grid[i] = grid_sam_[i]; gfms0[orderxyz[i]] = grid_map_.min()[i]; gfms1[orderxyz[i]] = grid_map_.max()[i]; } nsec = gfms1[2] - gfms0[2] + 1; cmap_io::CMMFile* file = cmap_io::ccp4_cmap_open_write( filename.c_str(), title, dtyp, orderfms, grid, gfms0[0], gfms1[0], gfms0[1], gfms1[1], gfms0[2], nsec, spg, cp); // write symops cmap_io::ccp4_cmap_set_num_symop( file, 1 ); cmap_io::ccp4_cmap_set_nth_symop( file, 0, symop ); // write the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; for ( g[2] = 0; g[2] <= gfms1[2]-gfms0[2]; g[2]++ ) { index = 0; for ( g[1] = 0; g[1] <= gfms1[1]-gfms0[1]; g[1]++ ) { for ( g[0] = 0; g[0] <= gfms1[0]-gfms0[0]; g[0]++ ) { section[ index++ ] = float( nxmap.get_data( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ) ); } } cmap_io::ccp4_cmap_write_section( file, §ion[0] ); } // done cmap_io::ccp4_cmap_close( file ); } // instantiate the template functions for all reasonable types // xmap import template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; template void MAPfile::import_xmap( Xmap& xmap ) const; // xmap export template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); template void MAPfile::export_xmap( const Xmap& xmap ); // nxmap import template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; template void MAPfile::import_nxmap( NXmap& nxmap ) const; // nxmap export template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); template void MAPfile::export_nxmap( const NXmap& nxmap ); } // namespace clipper clipper/clipper/mtz/map_io.h000644 000765 000000 00000004244 11766652736 016315 0ustar00ccbwheel000000 000000 /*! \file lib/map_io.h Header file for reflection data map importer */ //C Copyright (C) 2000-2004 Kevin Cowtan and University of York //L This code is distributed under the terms and conditions of the //L CCP4 Program Suite Licence Agreement as a CCP4 Library. //L A copy of the CCP4 licence can be obtained by writing to the //L CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. #ifndef CLIPPER_MAP_IO #define CLIPPER_MAP_IO #include "../core/container_map.h" namespace clipper { //! MAP import/export parent class for clipper objects /*! This is the import/export class which can be linked to a CCP4 map file and be used to transfer data into or out of a Clipper data structure. */ class MAPfile { public: //! Constructor: does nothing MAPfile(); //! Destructor: close any file that was left open ~MAPfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! set cell desription (NXmap write only) void set_cell( const Cell& cell ); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file grid_sampling const Grid_sampling& grid_sampling() const; //! import data to Xmap template void import_xmap( Xmap& xmap ) const; //! export data from Xmap template void export_xmap( const Xmap& xmap ); //! import data to NXmap template void import_nxmap( NXmap& nxmap ) const; //! export data from NXmap template void export_nxmap( const NXmap& nxmap ); protected: enum MAPmode { NONE, READ, WRITE }; String filename; //!< filename MAPmode mode; //!< mode // header info Spacegroup spacegroup_; //!< map spacegroup Cell cell_; //!< map cell Grid_sampling grid_sam_; //!< cell grid sampling Grid_range grid_map_; //!< map grid extent }; } // namespace clipper #endif clipper/clipper/mtz/mtz_io.cpp000644 000765 000000 00000070567 11766652736 016720 0ustar00ccbwheel000000 000000 /* mtz_io.cpp: class file for reflection data mtz importer */ //C Copyright (C) 2000-2004 Kevin Cowtan and University of York #include "mtz_io.h" //L This code is distributed under the terms and conditions of the //L CCP4 Program Suite Licence Agreement as a CCP4 Library. //L A copy of the CCP4 licence can be obtained by writing to the //L CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. namespace clipper { char MTZ_type_registry::names[200][12]; char MTZ_type_registry::types[200][4]; ftype32 MTZ_type_registry::scales[200]; MTZ_type_registry mtz_type_registry; MTZ_type_registry::MTZ_type_registry() { for ( int j = 0; j < 200; j++ ) names[j][0] = '\0'; add_type( "I", "J", 1.0 ); add_type( "sigI", "Q", 1.0 ); add_type( "I+", "G", 1.0 ); add_type( "sigI+", "L", 1.0 ); add_type( "I-", "G", 1.0 ); add_type( "sigI-", "L", 1.0 ); add_type( "covI+-", "C", 1.0 ); add_type( "F", "F", 1.0 ); add_type( "sigF", "Q", 1.0 ); add_type( "F+", "G", 1.0 ); add_type( "sigF+", "L", 1.0 ); add_type( "F-", "G", 1.0 ); add_type( "sigF-", "L", 1.0 ); add_type( "covF+-", "C", 1.0 ); add_type( "E", "F", 1.0 ); add_type( "sigE", "Q", 1.0 ); add_type( "E+", "G", 1.0 ); add_type( "sigE+", "L", 1.0 ); add_type( "E-", "G", 1.0 ); add_type( "sigE-", "L", 1.0 ); add_type( "covE+-", "C", 1.0 ); add_type( "A", "A", 1.0 ); add_type( "B", "A", 1.0 ); add_type( "C", "A", 1.0 ); add_type( "D", "A", 1.0 ); add_type( "phi", "P", Util::rad2d(1.0) ); add_type( "fom", "W", 1.0 ); add_type( "flag", "I", 1.0 ); } void MTZ_type_registry::add_type( const String& name, const String& type, const ftype32& scale ) { int i, j; for ( j = 0; j < 200; j++ ) if ( names[j][0] == '\0' ) break; if ( j == 200 ) Message::message( Message_fatal( "MTZ_type_registry: registry full." ) ); for ( i = 0; i < Util::min( int(name.length()), 11 ); i++ ) names[j][i] = name[i]; names[j][i] = '\0'; for ( i = 0; i < Util::min( int(type.length()), 3 ); i++ ) types[j][i] = type[i]; types[j][i] = '\0'; scales[j] = scale; } String MTZ_type_registry::type( const String& name ) { int j; for ( j = 0; j < 200; j++ ) if ( String( names[j] ) == name ) break; if ( j == 200 ) Message::message( Message_fatal( "MTZ_type_registry: name not found." ) ); return String( types[j] ); } ftype32 MTZ_type_registry::scale( const String& name ) { int j; for ( j = 0; j < 200; j++ ) if ( String( names[j] ) == name ) break; if ( j == 200 ) Message::message( Message_fatal( "MTZ_type_registry: name not found." ) ); return scales[j]; } /*! Check whether a dummy input column name has been given to suppress input or output of some of the data. \param path The column path & name. \return true if path ends with 'nan' or similar. */ bool MTZfile::is_virtual_col( const String path ) const { // test for virtual column name String name = path.tail(); return ( name=="MNF" || name=="NAN" || name=="mnf" || name=="nan" ); } /*! Turn a clipper path name into a list of MTZ column paths. */ const std::vector MTZfile::mtz_assign( const String assign, const String type, const String ftype, const int f_size ) const { // Translate aassignment to mtz column names // ... loop through each list in turn std::vector mtz_names( f_size, "MNF" ); // interpret list name in terms of columns if ( assign.find( "[" ) == String::npos ) { // name is a single path: add type extenders std::vector list = ftype.split(" "); for (int i=0; i < list.size(); i++) mtz_names[i] = assign + "." + type + "." + list[i]; } else { // name is a list of mtz columns: extract column names from list String pref = assign.substr( 0, assign.find("[") ); String post = assign.substr( assign.find("[") + 1, assign.find("]") - assign.find("[") - 1 ); std::vector list = post.split(", "); for (int i=0; i < list.size(); i++) mtz_names[i] = pref + list[i]; } return mtz_names; } /*! Read spacegroup, cell and resolution from header. */ void MTZfile::fetch_header_info() { // get spacegroup by decoding symops String symops; char symop[80]; for ( int i = 0; i < mmtz_io::mmtz_get_num_symops( mtzin ); i++ ) { mmtz_io::mmtz_get_symop( mtzin, i, symop ); symops += String( symop ) + ";"; } spacegroup_.init( Spgr_descr( symops, Spgr_descr::Symops ) ); // get cell //float cp[6]; //mmtz_io::mmtz_get_cell( mtzin, cp ); //Cell_descr cd( cp[0], cp[1], cp[2], cp[3], cp[4], cp[5] ); mmtz_io::mmtz_column col; mmtz_io::mmtz_dataset set; mmtz_io::mmtz_crystal xtl; Cell_descr cd; for ( int i = 0; i < mmtz_io::mmtz_num_cols( mtzin ); i++ ) { mmtz_io::mmtz_get_column( mtzin, i, &col, &set, &xtl ); if ( col.label[0] == 'H' && col.label[1] == '\0' ) { cd = Cell_descr( xtl.cell[0], xtl.cell[1], xtl.cell[2], xtl.cell[3], xtl.cell[4], xtl.cell[5] ); goto setcell; } } float cp[6]; mmtz_io::mmtz_get_cell( mtzin, cp ); cd = Cell_descr( cp[0], cp[1], cp[2], cp[3], cp[4], cp[5] ); setcell: cell_.init( cd ); // get resolution: use mtz header. FIXME? umtz_io::umtz_hdr* hdr; float r1, r2; for ( hdr = umtz_io::umtz_first_head( mtzin ); hdr < umtz_io::umtz_last_head( mtzin ); hdr++ ) if ( umtz_io::umtz_keymatch( hdr->data, "RESO" ) ) { String s( hdr->data, 80 ); r1 = s.split(" ")[1].f(); r2 = s.split(" ")[2].f(); } resolution_.init( 0.9999/sqrt( Util::max(r1,r2) ) ); } /*! Constructing an MTZfile does nothing except flag the object as not attached to any file for either input or output */ MTZfile::MTZfile() { mode = NONE; } /*! Close any files which were left open. This is particularly important since to access the MTZ file efficiently, data reads and writes are deferred until the file is closed. */ MTZfile::~MTZfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case APPEND: close_append(); break; } } /*! The file is opened for reading. This MTZfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another MTZfile object could be used to access another file. \param filename_in The input filename or pathname. */ void MTZfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "MTZfile: open_read - File already open" ) ); // read the mtz mtzin = mmtz_io::mmtz_open( filename_in.c_str(), "r" ); if ( mtzin == NULL ) Message::message( Message_fatal( "MTZfile: open_read - Could not read: "+filename_in ) ); fetch_header_info(); mode = READ; } /*! Close the file after reading. This command also actually fills in the data in any HKL_data structures which have been marked for import. */ void MTZfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "MTZfile: no file open for read" ) ); // close the mtz: // this actually imports the data from the mtz file // - we save up all the work to do it on a single pass HKL hkl; float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type int ref, lst, col; // update the data lists to ensure consistency for (lst=0; lst < list_map_i.size(); lst++) list_map_i[lst].list->update(); // now import the data /* Since the mtz sorted with reflection index increasing most slowly, it must be read a reflection at a time. */ mmtz_io::mmtz_seek_row( mtzin, 0 ); for (ref=0; ref < mmtz_io::mmtz_num_rows( mtzin ); ref++) { // read reflection mmtz_io::mmtz_get_row( mtzin, fdata, idata ); hkl = HKL( int(fdata[0]), int(fdata[1]), int(fdata[2]) ); // do each data list for (lst=0; lst < list_map_i.size(); lst++) { // for each list, grab the relevent columns for (col=0; col < list_map_i[lst].col.size(); col++) { // set to NaN unless readable and present pdata[col] = Util::nan(); // try and read the data if ( list_map_i[lst].col[col] != 0 ) if ( idata[ list_map_i[lst].col[col] ] ) pdata[col] = xtype(fdata[list_map_i[lst].col[col]] / list_map_i[lst].scl[col]); } // now set the data list_map_i[lst].list->data_import( hkl, pdata ); } } // tidy up list_map_i.clear(); mmtz_io::mmtz_close( mtzin ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). In practice the open_append() method is usually preferred. \param filename_out The output filename or pathname. */ void MTZfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "MTZfile: open_write - File already open" ) ); // open the output mtz mtzout = mmtz_io::mmtz_open( filename_out.c_str(), "w" ); if ( mtzout == NULL ) Message::message( Message_fatal( "MTZfile: open_write - Could not write: "+filename_out ) ); mode = WRITE; } /*! Close the file after writing. This command also actually writes the data reflection list from the HKL_info object and the data from any HKL_data objects which have been marked for import. */ void MTZfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "MTZfile: no file open for write" ) ); // export the marked list data to an mtz file HKL hkl; float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type int ref, lst, col; if ( hkl_ptr == NULL ) Message::message( Message_fatal( "MTZfile: no refln list exported" ) ); // write the data mmtz_io::mmtz_seek_row( mtzout, 0 ); for (ref=0; ref < hkl_ptr->num_reflections(); ref++) { // read/append reflection hkl = hkl_ptr->hkl_of(ref); fdata[0] = float( hkl.h() ); fdata[1] = float( hkl.k() ); fdata[2] = float( hkl.l() ); idata[0] = idata[1] = idata[2] = 1; // output reflection for (lst=0; lst < list_map_o.size(); lst++) { // for each list, fetch the data list_map_o[lst].list->data_export( hkl, pdata ); // and copy to the relevent columns for (col=0; col < list_map_o[lst].col.size(); col++) { // set to mtz->mnf, unless we have a value for it if ( !Util::is_nan( pdata[col] ) ) { idata[ list_map_o[lst].col[col] ] = 1; fdata[ list_map_o[lst].col[col] ] = float( pdata[col] * list_map_o[lst].scl[col] ); } else { idata[ list_map_o[lst].col[col] ] = 0; fdata[ list_map_o[lst].col[col] ] = 0.0; } } } // write appended record mmtz_io::mmtz_add_row( mtzout, fdata, idata ); } // tidy up list_map_o.clear(); mmtz_io::mmtz_close( mtzout ); mode = NONE; } /*! A file is opened for appending. One file is opened for reading, and a second is opened for writing. The second file will contain all the information from the first, plus any additional columns exported from HKL_data objects. \param filename_in The input filename or pathname. \param filename_out The output filename or pathname. */ void MTZfile::open_append( const String filename_in, const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "MTZfile: open_append - File already open" ) ); // open the input and output mtzs mtzin = mmtz_io::mmtz_open( filename_in.c_str(), "r" ); if ( mtzin == NULL ) Message::message( Message_fatal( "MTZfile: open_append - Could not read: "+filename_in ) ); mtzout = mmtz_io::mmtz_open( filename_out.c_str(), "w" ); if ( mtzout == NULL ) Message::message( Message_fatal( "MTZfile: open_append - Could not write: "+filename_out ) ); fetch_header_info(); // copy the headers across mmtz_io::mmtz_copy_headers( mtzout, mtzin ); mode = APPEND; } /*! Close the files after appending. This command actually copies the input file to the output file, adding data from any HKL_data objects which have been marked for import. */ void MTZfile::close_append() { if ( mode != APPEND ) Message::message( Message_fatal( "MTZfile: no file open for append" ) ); // export the marked list data to an mtz file HKL hkl; float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type int ref, lst, col; // copy the data mmtz_io::mmtz_seek_row( mtzin, 0 ); for (ref=0; ref < mmtz_io::mmtz_num_rows( mtzin ); ref++) { // read/append reflection mmtz_io::mmtz_get_row( mtzin, fdata, idata ); hkl = HKL( int(fdata[0]), int(fdata[1]), int(fdata[2]) ); // output reflection for (lst=0; lst < list_map_o.size(); lst++) { // for each list, fetch the data list_map_o[lst].list->data_export( hkl, pdata ); // and copy to the relevent columns for (col=0; col < list_map_o[lst].col.size(); col++) { // set to mtz->mnf, unless we have a value for it if ( !Util::is_nan( pdata[col] ) ) { idata[ list_map_o[lst].col[col] ] = 1; fdata[ list_map_o[lst].col[col] ] = float( pdata[col] * list_map_o[lst].scl[col] ); } else { idata[ list_map_o[lst].col[col] ] = 0; fdata[ list_map_o[lst].col[col] ] = 0.0; } } } // write appended record mmtz_io::mmtz_add_row( mtzout, fdata, idata ); } // tidy up list_map_o.clear(); mmtz_io::mmtz_close( mtzin ); mmtz_io::mmtz_close( mtzout ); mode = NONE; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& MTZfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& MTZfile::cell() const { return cell_; } /*! Get the resolution limit from the MTZ file. \return The resolution. */ const Resolution& MTZfile::resolution() const { return resolution_; } /*! Import the list of reflection HKLs from an MTZ file into an HKL_info object. If the resolution limit of the HKL_info object is lower than the limit of the file, any excess reflections will be rejected, as will any systematic absences or duplicates. \param target The HKL_info object to be initialised. */ void MTZfile::import_hkl_list( HKL_info& target ) { if ( mode != READ ) Message::message( Message_fatal( "MTZfile: no file open for read" ) ); float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file HKL hkl; std::vector hkls; // read the reflections from the mtz ftype slim = target.resolution().invresolsq_limit(); // read the reflections mmtz_io::mmtz_seek_row( mtzin, 0 ); for (int ref=0; ref < mmtz_io::mmtz_num_rows( mtzin ); ref++) { // read reflection mmtz_io::mmtz_get_row( mtzin, fdata, idata ); hkl = HKL( int(fdata[0]), int(fdata[1]), int(fdata[2]) ); // check the resolution against the master cell bool in_res = hkl.invresolsq(target.cell()) < slim; // also check against any hkl_datas which have been assigned //for (int lst=0; lst < list_map_i.size(); lst++) in_res = in_res || // (hkl.invresolsq(list_map_i[lst].list->base_cell()) < slim); // store reflection if ( in_res ) hkls.push_back( hkl ); } target.add_hkl_list( hkls ); } /*! Import a complete HKL_info object. The supplied HKL_info object is examined, and if any of the parameters (spacegroup, cell, or resolution) are unset, then they will be set using values from the file. The reflections list will then be generated (the default), or imported from the file. This method is a shortcut which can generally replace most common combinations of calls to import_spacegroup(), import_cell(), import_resolution() and import_hkl_list(). \param target The HKL_info object to be initialised. \param generate Generate the list of HKLs rather than importing it from the file. */ void MTZfile::import_hkl_info( HKL_info& target, const bool generate ) { // first check if the HKL_info params are already set Spacegroup s = target.spacegroup(); Cell c = target.cell(); Resolution r = target.resolution(); // import any missing params if ( s.is_null() ) s = spacegroup_; if ( c.is_null() ) c = cell_; if ( r.is_null() ) r = resolution_; target.init( s, c, r ); // now make the HKL list if ( generate ) target.generate_hkl_list(); else import_hkl_list( target ); } /*! Import data from an MTZ file into an HKL_data object. The dataset and crystal information from the first corresponding MTZ column are also returned. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually read any data, but rather marks the data to be read when the file is closed. For container objects import_chkl_data() is preferred. \param cdata The HKL_data object into which data is to be imported. \param cset The MTZdataset object to store the MTZ column wavelength info. \param cxtl The Crystal object to store the MTZ column cell info. */ void MTZfile::import_hkl_data( HKL_data_base& cdata, MTZdataset& cset, MTZcrystal& cxtl, const String mtzpath ) { if ( mode != READ ) Message::message( Message_fatal( "MTZfile: no file open for read" ) ); // make sure the date list is sized cdata.update(); // decode the mtz column info String coltype; String type = cdata.type(); int ncols = cdata.data_size(); String names = cdata.data_names(); std::vector col_names = mtz_assign(mtzpath.tail(),type,names,ncols); std::vector dat_names = names.split(" "); // now look up the column, dataset and crystal column_map_i colmap; colmap.col.resize( ncols, 0 ); // mark all columns as null colmap.scl.resize( ncols, 1.0 ); mmtz_io::mmtz_column fcol; mmtz_io::mmtz_dataset fset; mmtz_io::mmtz_crystal fxtl; String setname = mtzpath.notail().tail(); String xtlname = mtzpath.notail().notail().tail(); for ( int mcol = 0; mcol < mmtz_io::mmtz_num_cols( mtzin ); mcol++ ) { mmtz_io::mmtz_get_column( mtzin, mcol, &fcol, &fset, &fxtl ); if ( ( setname == "*" || setname == fset.dname ) && ( xtlname == "*" || xtlname == fxtl.xname ) ) { // this col belongs to the right dset/xtal, check the name for ( int ccol = 0; ccol < ncols; ccol++ ) if ( col_names[ccol] == fcol.label ) { colmap.col[ccol] = mcol; // store column index colmap.scl[ccol] = MTZ_type_registry::scale( dat_names[ccol] ); coltype = MTZ_type_registry::type( dat_names[ccol] ); if ( coltype[0] != fcol.type[0] ) // check type Message::message( Message_warn( "MTZfile: Mtz column type mismatch: "+String(fcol.label)+" "+String(fcol.type,1)+"-"+coltype.substr(0,1) ) ); } } } // check for non-virtual unassigned columns for ( int ccol = 0; ccol < ncols; ccol++ ) if ( ( colmap.col[ccol] == 0 ) && !is_virtual_col( col_names[ccol] ) ) Message::message( Message_fatal( "MTZfile: No such column: "+col_names[ccol] ) ); // fetch crystal for ( int ccol = 0; ccol < ncols; ccol++ ) if ( colmap.col[ccol] != 0 ) { mmtz_io::mmtz_get_column( mtzin, colmap.col[ccol], &fcol, &fset, &fxtl ); break; } // copy crystal info cxtl = MTZcrystal( fxtl.xname, fxtl.pname, Cell( Cell_descr( fxtl.cell[0], fxtl.cell[1], fxtl.cell[2], fxtl.cell[3], fxtl.cell[4], fxtl.cell[5] ) ) ); cset = MTZdataset( fset.dname, fset.wavel ); // store the list<->mtzcol mappings colmap.list = &cdata; list_map_i.push_back( colmap ); } /*! Export a complete HKL_info object, including spacegroup, cell, and list of reflection HKLs from an HKL_info object to an MTZ file. This is compulsory when writing an MTZ file, but forbidden when appending, since the HKLs will then come from the input MTZ. \param target The HKL_info object to supply the parameters. */ void MTZfile::export_hkl_info( const HKL_info& target ) { if ( mode != WRITE ) Message::message( Message_fatal( "MTZfile: no file open for write" ) ); // write initial mtz headers Cell_descr cp = target.cell().descr(); float cell[6] = { cp.a(), cp.b(), cp.c(), cp.alpha_deg(), cp.beta_deg(), cp.gamma_deg() }; mmtz_io::mmtz_init_headers( mtzout, "Created by clipper", cell ); // write sort order - need to check sort order first // mmtz_add_sort_header( mtzout, "HKL" ); // write spacegroup header const Spacegroup& sg = target.spacegroup(); int sgnum = sg.descr().spacegroup_number(); String name = sg.descr().symbol_hm(); String laue = sg.symbol_laue(); mmtz_io::mmtz_add_syminf_header( mtzout, sg.num_symops(), sg.num_primops(), name[0], sgnum, name.c_str(), laue.c_str() ); // write symops for ( int i = 0; i < sg.num_symops(); i++ ) mmtz_io::mmtz_add_symop_header( mtzout, sg.symop(i).format().c_str() ); // add the h,k,l columns mmtz_io::mmtz_column fcol; mmtz_io::mmtz_dataset fset; mmtz_io::mmtz_crystal fxtl; strcpy( fxtl.xname, "HKL" ); strcpy( fxtl.pname, "HKL" ); fxtl.cell[0] = cp.a(); fxtl.cell[3] = cp.alpha_deg(); fxtl.cell[1] = cp.b(); fxtl.cell[4] = cp.beta_deg(); fxtl.cell[2] = cp.c(); fxtl.cell[5] = cp.gamma_deg(); strcpy( fset.dname, "HKL" ); fset.wavel = 9.999; strcpy( fcol.type, "H" ); strcpy( fcol.label, "H" ); mmtz_io::mmtz_add_column( mtzout, &fcol, &fset, &fxtl ); strcpy( fcol.label, "K" ); mmtz_io::mmtz_add_column( mtzout, &fcol, &fset, &fxtl ); strcpy( fcol.label, "L" ); mmtz_io::mmtz_add_column( mtzout, &fcol, &fset, &fxtl ); // save a pointer to the parent hkl list which is supplying the hkls hkl_ptr = ⌖ } /*! Export data from an HKL_data object into an MTZ file. MTZdataset and crystal information must be supplied, and will be applied to all columns in the output MTZ. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually write any data, but rather marks the data to be written when the file is closed. Normally export_chkl_data() is preferred. \param cdata The HKL_data object from which data is to be exported. \param cset The MTZdataset object holding the MTZ column wavelength info. \param cxtl The MTZcrystal object holding the MTZ column cell info. */ void MTZfile::export_hkl_data( const HKL_data_base& cdata, const MTZdataset& cset, const MTZcrystal& cxtl, const String mtzpath ) { if ( mode != WRITE && mode != APPEND ) Message::message( Message_fatal( "MTZfile: no file open for write/append" ) ); // decode the mtz column info String coltype; String type = cdata.type(); int ncols = cdata.data_size(); String names = cdata.data_names(); std::vector col_names = mtz_assign(mtzpath.tail(),type,names,ncols); std::vector dat_names = names.split(" "); // now look up the dataset and crystal column_map_o colmap; colmap.col.resize( ncols, 0 ); // mark all columns as null colmap.scl.resize( ncols, 1.0 ); mmtz_io::mmtz_column fcol; mmtz_io::mmtz_dataset fset; mmtz_io::mmtz_crystal fxtl; // fill the crystal strncpy( fxtl.xname, cxtl.crystal_name().substr( 0, 64 ).c_str(), 64 ); strncpy( fxtl.pname, cxtl.project_name().substr( 0, 64 ).c_str(), 64 ); Cell_descr cp = cxtl.descr(); fxtl.cell[0] = cp.a(); fxtl.cell[3] = cp.alpha_deg(); fxtl.cell[1] = cp.b(); fxtl.cell[4] = cp.beta_deg(); fxtl.cell[2] = cp.c(); fxtl.cell[5] = cp.gamma_deg(); // fill the dataset strncpy( fset.dname, cset.dataset_name().substr( 0, 64 ).c_str(), 64 ); fset.wavel = cset.wavelength(); // create the mtz columns, and store the mappings colmap.list = &cdata; for (int c=0; c < ncols; c++) { strncpy( fcol.label, col_names[c].substr( 0, 30 ).c_str(), 30 ); coltype = MTZ_type_registry::type( dat_names[c] ); fcol.type[0] = coltype[0]; fcol.type[1] = '\0'; colmap.col[c] = mmtz_io::mmtz_add_column( mtzout, &fcol, &fset, &fxtl ); colmap.scl[c] = MTZ_type_registry::scale( dat_names[c] ); } list_map_o.push_back( colmap ); } /*! Import data from an MTZ into a CHKL_data object. If they don't already exist, then CMTZcrystal and CMTZdataset objects will be created to match the MTZ crystal and dataset information for the first MTZ column used. These new objects will be children of the parent CHKL_info object, and this CHKL_data will be moved to become a child of the CMTZdataset object. Thus, to import data into a CHKL_data, you must first create a CHKL_data anywhere below a parent HKL_info. Then call this method, and the object will be moved to a position below the HKL_info corresponding to its position in the data hierarchy in the MTZ file. The following code imports data, dataset, and crystal from an MTZ file: \code CHKL_info myhkl; // must be given cell, spacegroup, and HKL list. ... CHKL_data mydata MTZfile file = open_read("in.mtz"); file.import_chkl_data( mydata, "native/CuKa/[FP,SIGFP]" ); file.close_read(); \endcode An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually read any data, but rather marks the data to be read when the file is closed. \param target The HKL_data object into which data is to be imported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. \param path Where to put this in the data hierarchy, overriding the MTZ crystal and dataset. */ void MTZfile::import_chkl_data( Container& target, const String mtzpath, const String path ) { if ( mode != READ ) Message::message( Message_fatal( "MTZfile: no file open for read" ) ); // get this object HKL_data_base* hp = dynamic_cast(&target); if ( hp == NULL ) Message::message( Message_fatal( "MTZfile: import object not HKL_data" ) ); // and the parent hkl_info CHKL_info* chkl = target.parent_of_type_ptr(); if ( chkl == NULL ) Message::message( Message_fatal( "MTZfile: import HKL_data has no HKL_info" ) ); // now import the data MTZcrystal xtl; MTZdataset set; import_hkl_data( *hp, set, xtl, mtzpath ); Container *cxtl, *cset; // check for matching crystals String xtlname = path.notail().notail().tail(); if ( xtlname == "" ) xtlname = xtl.crystal_name(); cxtl = chkl->find_path_ptr( xtlname ); if ( cxtl == NULL ) { cxtl = new CMTZcrystal( *chkl, xtlname, xtl ); cxtl->set_destroyed_with_parent(); // (use garbage collection for this obj) } // check for matching datasets String setname = path.notail().tail(); if ( setname == "" ) setname = set.dataset_name(); cset = cxtl->find_path_ptr( setname ); if ( cset == NULL ) { cset = new CMTZdataset( *cxtl, setname, set ); cset->set_destroyed_with_parent(); // (use garbage collection for this obj) } // move the data to the new dataset String datname = path.tail(); if ( datname == "" ) datname = mtzpath.tail(); target.move( cset->path() + "/" + datname ); } /*! Export data from a CHKL_data object to an MTZ. The object must have a parent Cdataset and CMTZcrystal to provide the MTZ crystal and dataset information. The MTZ file will be checked for names matching the names of these objects, and the new MTZ columns will be added to the corresponding dataset if it exists, otherwise it will be created. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually write any data, but rather marks the data to be written when the file is closed. \param target The HKL_data object from which data is to be exported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. */ void MTZfile::export_chkl_data( Container& target, const String mtzpath ) { if ( mode != WRITE && mode != APPEND ) Message::message( Message_fatal( "MTZfile: no file open for write/append" ) ); // get this object HKL_data_base* hp = dynamic_cast( &target ); if ( hp == NULL ) Message::message( Message_fatal( "MTZfile: export object not HKL_data" ) ); // get parent objects MTZdataset* dp = target.parent_of_type_ptr(); if ( dp == NULL ) Message::message( Message_fatal( "MTZfile: HKL_data has no parent MTZdataset" ) ); MTZcrystal* xp = target.parent_of_type_ptr(); if ( xp == NULL ) Message::message( Message_fatal( "MTZfile: HKL_data has no parent MTZcrystal" ) ); export_hkl_data( *hp, *dp, *xp, mtzpath ); } } // namespace clipper clipper/clipper/mtz/mtz_io.h000644 000765 000000 00000014344 11766652736 016354 0ustar00ccbwheel000000 000000 /*! \file lib/mtz_io.h Header file for reflection data mtz importer */ //C Copyright (C) 2000-2004 Kevin Cowtan and University of York //L This code is distributed under the terms and conditions of the //L CCP4 Program Suite Licence Agreement as a CCP4 Library. //L A copy of the CCP4 licence can be obtained by writing to the //L CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. #ifndef CLIPPER_MTZ_IO #define CLIPPER_MTZ_IO #include "mtz_types.h" #include namespace clipper { //! MTZ import/export type registry /*! This class acts as a registry of import/export data types, which provide a translation from a data element name to an MTZ column type. The registry is instantiated statically as \c mtz_type_registry and initialised with a list of built-in datatypes. */ class MTZ_type_registry { public: //! constructor: initialise the registry with some built-in types MTZ_type_registry(); //! add a new type to the registry static void add_type( const String& name, const String& type, const ftype32& scale ); //! return MTZ column type static String type( const String& name ); //! return MTZ column type static ftype32 scale( const String& name ); private: static char names[200][12]; static char types[200][4]; static ftype32 scales[200]; }; //! MTZ import/export parent class for clipper objects /*! This is the import/export class which can be linked to an mtz file and be used to transfer data into or out of a Clipper data structure. Note that to access the MTZ file efficiently, data reads and writes are deferred until the file is closed. \anchor MTZpaths \par MTZpaths: MTZ column specification Note that the specification of the MTZ column names is quite versatile. The MTZ crystal and dataset must be specified, although the wildcard '*' may replace a complete name. Several MTZ columns will correspond to a single datalist. This may be handled in two ways: -# A simple name. The corresponding MTZ columns will be named after the datalist name, a dot, the datalist type, a dot, and a type name for the indivudal column, i.e. /crystal/dataset/datalist.listtype.coltype This is the default Clipper naming convention for MTZ data. -# A comma separated list of MTZ column names enclosed in square brackets. This allows MTZ data from legacy applications to be accessed. \n Thus, for example, an MTZPATH of \code native/CuKa/fsigfdata \endcode expands to MTZ column names of \code fsigfdata.F_sigF.F fsigfdata.F_sigF.sigF \endcode with a crystal called \c native and a dataset called \c CuKa. An MTZPATH of \code native/CuKa/[FP,SIGFP] \endcode expands to MTZ column names of \code FP SIGFP \endcode with a crystal called \c native and a dataset called \c CuKa. \archor MTZ_iotypes \par MTZ_iotypes: Import/export types For an HKL_data object to be imported or exported, an MTZ_iotype for that datatype must exist in the MTZ_iotypes_registry. MTZ_iotypes are defined for all the built-in datatypes. If you need to store a user defined type in an MTZ file, you must first derive a new MTZ_iotype from MTZ_iotype_base, and then register a static instance of that type with the MTZ_iotypes_registry. */ class MTZfile { public: //! Constructor: does nothing MTZfile(); //! Destructor: close any file that was left open ~MTZfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_append( const String filename_in, const String filename_out ); //! Close a file after reading void close_append(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file resolution const Resolution& resolution() const; //! read the reflection list from the MTZ void import_hkl_list( HKL_info& target ); //! import parameters of HKL_info object from the MTZ void import_hkl_info( HKL_info& target, const bool generate = true ); //! mark a hkl_data for import from MTZ void import_hkl_data( HKL_data_base& cdata, MTZdataset& cset, MTZcrystal& cxtl, const String mtzpath ); //! write the reflection list to the MTZ (along with cell, spacegroup) void export_hkl_info( const HKL_info& target ); //! mark a hkl_data for export to MTZ void export_hkl_data( const HKL_data_base& cdata, const MTZdataset& cset, const MTZcrystal& cxtl, const String mtzpath ); //! mark a chkl_data container for import from MTZ void import_chkl_data( Container& target, const String mtzpath, const String path = "" ); //! mark a chkl_data container for export to MTZ void export_chkl_data( Container& target, const String mtzpath ); private: //! mappings from datalists to mtz columns struct column_map_i { HKL_data_base* list; std::vector col; std::vector scl; }; struct column_map_o { const HKL_data_base* list; std::vector col; std::vector scl; }; enum MTZmode { NONE, READ, WRITE, APPEND }; //! mtz object mmtz_io::mmtzfile mtzin, mtzout; //! index from clipper data lists to mtz columns (by name) std::vector list_map_i; std::vector list_map_o; //! object which supplies the hkl list (write mode only) const HKL_info* hkl_ptr; //! mode MTZmode mode; //! File spacegroup, cell, resolution Spacegroup spacegroup_; Cell cell_; Resolution resolution_; // generic methods //! Test if a column name represents a dummy column. bool is_virtual_col(const String path) const; //! Convert a Clipper datalist name to a list of MTZ column names. const std::vector mtz_assign(const String assign, const String type, const String ftype, const int f_size ) const; //! Shared open code for both read and append. void fetch_header_info(); }; } // namespace clipper #endif clipper/clipper/mtz/mtz_types.cpp000644 000765 000000 00000001732 11766652736 017441 0ustar00ccbwheel000000 000000 /* mtz_types.cpp: ccp4 data types for the clipper libraries */ //C Copyright (C) 2000-2004 Kevin Cowtan and University of York //L This code is distributed under the terms and conditions of the //L CCP4 Program Suite Licence Agreement as a CCP4 Library. //L A copy of the CCP4 licence can be obtained by writing to the //L CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. #include "mtz_types.h" namespace clipper { MTZcrystal::MTZcrystal( const String& xname, const String& pname, const Cell& cell ) : Cell( cell ) { xname_ = xname; pname_ = pname; } const String& MTZcrystal::crystal_name() const { return xname_; } const String& MTZcrystal::project_name() const { return pname_; } MTZdataset::MTZdataset( const String& dname, const ftype& wavel ) { dname_ = dname; wavel_ = wavel; } const String& MTZdataset::dataset_name() const { return dname_; } const ftype& MTZdataset::wavelength() const { return wavel_; } } // namespace clipper clipper/clipper/mtz/mtz_types.h000644 000765 000000 00000004441 11766652736 017106 0ustar00ccbwheel000000 000000 /*! \file lib/mtz_types.h Header file for CCP4 data types for the clipper libraries */ //C Copyright (C) 2000-2004 Kevin Cowtan and University of York //L This code is distributed under the terms and conditions of the //L CCP4 Program Suite Licence Agreement as a CCP4 Library. //L A copy of the CCP4 licence can be obtained by writing to the //L CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. #ifndef CLIPPER_MTZ_TYPES #define CLIPPER_MTZ_TYPES #include "../core/container_hkl.h" namespace clipper { //! CCP4 crystal object class MTZcrystal : public Cell { public: //! null constructor MTZcrystal() {} //! constructor: takes crystal+project name and cell MTZcrystal( const String& xname, const String& pname, const Cell& cell ); //! get crystal name const String& crystal_name() const; //! get project name const String& project_name() const; protected: String xname_, pname_; }; //! CCP4 dataset object class MTZdataset { public: //! null constructor MTZdataset() {} //! constructor: takes wavelength MTZdataset( const String& dname, const ftype& wavel ); //! get dataset name const String& dataset_name() const; //! get wavelength const ftype& wavelength() const; protected: String dname_; ftype wavel_; }; //! CMTZcrystal identifier /*! CMTZcrystal: This has a name and a cell. It overrides the base cell for any HKL_datas below it, and mirrors the mtz++ crystal element. */ class CMTZcrystal : public Container, public MTZcrystal { public: //! null constructor CMTZcrystal() {} //! constructor: from MTZcrystal CMTZcrystal( Container& parent, const String& name, const MTZcrystal& xtl ) : Container( parent, name ), MTZcrystal( xtl ) {} }; //! CMTZdataset identifier /*! CMTZdataset: This has a name and a wavelength. It gives the wavelength for any HKL_datas below it, and mirrors the mtz++ dataset element. */ class CMTZdataset : public Container, public MTZdataset { public: //! null constructor CMTZdataset() {} //! constructor: from MTZdataset CMTZdataset( Container& parent, const String& name, const MTZdataset& set ) : Container( parent, name ), MTZdataset( set ) {} }; } // namespace clipper #endif clipper/clipper/mmdbold/clipper_mmdb.cpp000644 000765 000000 00000064732 12057357010 020632 0ustar00ccbwheel000000 000000 /* clipper_mmdb.cpp: MMDB wrapper */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_mmdb.h" #include #include #include namespace clipper { Message_ctor message_ctor_mmdb( " [MMDB: constructed>" ); Message_dtor message_dtor_mmdb( " Ter); } /*! \return The parent residue of this atom (check result.is_null()) */ DBResidue DBAtom::residue() const { return DBResidue( ptr->GetResidue() ); } /*! Set all the hierarchy independent properties of this atom from another (DB or non-DB) atom. \param a The source atom. */ void DBAtom::set( const DBAtom_base& a ) { set_type( a.type() ); set_element( a.element() ); set_altconf( a.altconf() ); set_coord_orth( a.coord_orth() ); set_occupancy( a.occupancy() ); set_u_iso( a.u_iso() ); set_u_aniso_orth( a.u_aniso_orth() ); } int DBAtom::index() const { DBResidue m = residue(); int natm; for ( natm = 0; natm < m.size(); natm++ ) if ( ptr == m[natm].pcatom() ) break; return natm; } String DBAtom::type() const { return String( ptr->name ); } String DBAtom::element() const { if ( is_atom() ) return String( ptr->element ); return ""; } String DBAtom::altconf() const { return String( ptr->altLoc ); } Coord_orth DBAtom::coord_orth() const { if ( is_atom() ) if ( ptr->WhatIsSet & ASET_Coordinates ) return Coord_orth( ptr->x, ptr->y, ptr->z ); return Coord_orth( Coord_orth::null() ); } ftype DBAtom::occupancy() const { if ( is_atom() ) if ( ptr->WhatIsSet & ASET_Occupancy ) return ptr->occupancy; return Util::nan(); } ftype DBAtom::u_iso() const { if ( is_atom() ) if ( ptr->WhatIsSet & ASET_tempFactor ) return Util::b2u(ptr->tempFactor); return Util::nan(); } U_aniso_orth DBAtom::u_aniso_orth() const { if ( is_atom() ) if ( ptr->WhatIsSet & ASET_Anis_tFac ) return U_aniso_orth( ptr->u11, ptr->u22, ptr->u33, ptr->u12, ptr->u13, ptr->u23 ); return U_aniso_orth( U_aniso_orth::null() ); } Sig_Coord_orth DBAtom::sig_coord_orth() const { if ( ptr->WhatIsSet & ASET_CoordSigma ) return Sig_Coord_orth( ptr->sigX, ptr->sigY, ptr->sigZ ); else return Sig_Coord_orth( Sig_Coord_orth::null() ); } ftype DBAtom::sig_occupancy() const { if ( ptr->WhatIsSet & ASET_OccSigma ) return ptr->sigOcc; else return Util::nan(); } ftype DBAtom::sig_u_iso() const { if ( ptr->WhatIsSet & ASET_tFacSigma ) return Util::b2u(ptr->sigTemp); else return Util::nan(); } Sig_U_aniso_orth DBAtom::sig_u_aniso_orth() const { if ( ptr->WhatIsSet & ASET_Anis_tFSigma ) return Sig_U_aniso_orth( ptr->su11, ptr->su22, ptr->su33, ptr->su12, ptr->su13, ptr->su23 ); else return Sig_U_aniso_orth( Sig_U_aniso_orth::null() ); } void DBAtom::set_type( const String& n ) { ptr->SetAtomName( (char *)n.c_str() ); } void DBAtom::set_element( const String& n ) { ptr->SetElementName( (char *)n.c_str() ); } void DBAtom::set_altconf( const String& n ) { /*strncpy( ptr->altLoc, n.c_str(), 20 );*/ } void DBAtom::set_coord_orth( const Coord_orth& v ) { ptr->WhatIsSet &= ~ASET_Coordinates; if ( !v.is_null() ) { ptr->x = v.x(); ptr->y = v.y(); ptr->z = v.z(); ptr->WhatIsSet |= ASET_Coordinates; } } void DBAtom::set_occupancy( const ftype& v ) { ptr->WhatIsSet &= ~ASET_Occupancy; if ( !Util::is_nan( v ) ) { ptr->occupancy = v; ptr->WhatIsSet |= ASET_Occupancy; } } void DBAtom::set_u_iso( const ftype& v ) { ptr->WhatIsSet &= ~ASET_tempFactor; if ( !Util::is_nan( v ) ) { ptr->tempFactor = Util::u2b(v); ptr->WhatIsSet |= ASET_tempFactor; } } void DBAtom::set_u_aniso_orth( const U_aniso_orth& v ) { ptr->WhatIsSet &= ~ASET_Anis_tFac; if ( !v.is_null() ) { ptr->u11 = v(0,0); ptr->u22 = v(1,1); ptr->u33 = v(2,2); ptr->u12 = v(0,1); ptr->u13 = v(0,2); ptr->u23 = v(1,2); ptr->WhatIsSet |= ASET_Anis_tFac; } } void DBAtom::set_sig_coord_orth( const Sig_Coord_orth& s ) { ptr->WhatIsSet &= ~ASET_CoordSigma; if ( !s.is_null() ) { ptr->sigX = s.sigx(); ptr->sigY = s.sigy(); ptr->sigZ = s.sigz(); ptr->WhatIsSet |= ASET_CoordSigma; } } void DBAtom::set_sig_occupancy( const ftype& s ) { ptr->WhatIsSet &= ~ASET_OccSigma; if ( !Util::is_nan( s ) ) { ptr->sigOcc = s; ptr->WhatIsSet |= ASET_OccSigma; } } void DBAtom::set_sig_u_iso( const ftype& s ) { ptr->WhatIsSet &= ~ASET_tFacSigma; if ( !Util::is_nan( s ) ) { ptr->sigTemp = Util::u2b(s); ptr->WhatIsSet |= ASET_tFacSigma; } } void DBAtom::set_sig_u_aniso_orth( const Sig_U_aniso_orth& s ) { ptr->WhatIsSet &= ~ASET_Anis_tFSigma; if ( !s.is_null() ) { ptr->su11 = s(0,0); ptr->su22 = s(1,1); ptr->su33 = s(2,2); ptr->su12 = s(0,1); ptr->su13 = s(0,2); ptr->su23 = s(1,2); ptr->WhatIsSet |= ASET_Anis_tFSigma; } } /*! \return The atom serial number. */ int DBAtom::serial_num() const { return ptr->serNum; } /*! \return The atomic charge. */ String DBAtom::charge() const { return String( ptr->charge ); } // residue bool DBResidue::is_null() const { return ptr == NULL; } DBChain DBResidue::chain() const { return DBChain( ptr->GetChain() ); } void DBResidue::set( const DBResidue_base& r ) { set_type( r.type() ); set_seqnum( r.seqnum() ); set_inscode( r.inscode() ); } int DBResidue::index() const { DBChain m = chain(); int nres; for ( nres = 0; nres < m.size(); nres++ ) if ( ptr == m[nres].pcresidue() ) break; return nres; } String DBResidue::type() const { return String( ptr->GetResName() ); } int DBResidue::seqnum() const { return ptr->GetSeqNum(); } String DBResidue::inscode() const { return String( ptr->GetResName() ); } void DBResidue::set_type( const String& n ) { ptr->SetResName( (char *)n.c_str() ); } void DBResidue::set_seqnum( const int& n ) { ptr->seqNum = n; } void DBResidue::set_inscode( const String& n ) { strncpy( ptr->insCode, n.c_str(), 10 ); } /*! See MMDB::finalise_edit(). */ DBAtom DBResidue::add_atom( const DBAtom_base& a ) { PCAtom p = new CAtom(); DBAtom atom( p ); atom.set( a ); PCMMDBCoorManager pmmdb = (PCMMDBCoorManager)(ptr->GetCoordHierarchy()); if ( pmmdb->AddAtom( chain().model().index()+1, chain().index(), index(), p ) <= 0 ) Message::message( Message_fatal( "DBResidue: attempt to add atom already in residue" ) ); //((PCMMDBFile)ptr->GetCoordHierarchy())->FinishStructEdit(); return atom; } DBAtom DBResidue::atom( const String& type ) const { DBAtom a; for ( int i = 0; i < size(); i++ ) { a = (*this)[i]; if ( a.is_atom() ) if ( a.type().find( type ) != String::npos ) return a; } return DBAtom(); } int DBResidue::size() const { if ( ptr != NULL ) return ptr->GetNumberOfAtoms(); else return 0; } DBAtom DBResidue::operator[] ( const int& i ) const { return DBAtom( ptr->GetAtom(i) ); } // chain bool DBChain::is_null() const { return ptr == NULL; } void DBChain::set( const DBChain_base& c ) { set_id( c.id() ); } int DBChain::index() const { DBModel m = model(); int nchn; for ( nchn = 0; nchn < m.size(); nchn++ ) if ( ptr == m[nchn].pcchain() ) break; return nchn; } String DBChain::id() const { return String( ptr->GetChainID() ); } void DBChain::set_id( const String& n ) { ptr->SetChainID( (char *)n.c_str() ); } DBModel DBChain::model() const { return DBModel( ptr->GetModel() ); } /*! See MMDB::finalise_edit(). */ DBResidue DBChain::add_residue( const DBResidue_base& r ) { PCResidue p = new CResidue(); DBResidue res( p ); res.set( r ); PCMMDBCoorManager pmmdb = (PCMMDBCoorManager)(ptr->GetCoordHierarchy()); if ( pmmdb->AddResidue( model().index()+1, index(), p ) <= 0 ) Message::message( Message_fatal( "DBChain: attempt to add residue already in chain" ) ); //((PCMMDBFile)ptr->GetCoordHierarchy())->FinishStructEdit(); return res; } DBResidue DBChain::residue( const int& seqnum ) const { DBResidue r0, r1; // first try and guess where to find the residue if ( size() > 0 ) { r0 = (*this)[0]; if ( !r0.is_null() ) { int i = seqnum - r0.seqnum(); if ( i >= 0 && i < size() ) { r1 = (*this)[i]; if ( !r1.is_null() ) if ( r1.seqnum() == seqnum ) return r1; } } } // if that fails, do binary slice (FIXME) // if that fails, search for it for ( int i = 0; i < size(); i++ ) { r1 = (*this)[i]; if ( !r1.is_null() ) if ( r1.seqnum() == seqnum ) return r1; } return DBResidue(); } int DBChain::size() const { if ( ptr != NULL ) return ptr->GetNumberOfResidues(); else return 0; } DBResidue DBChain::operator[] ( const int& i ) const { return DBResidue( ptr->GetResidue(i) ); } // model bool DBModel::is_null() const { return ptr == NULL; } void DBModel::set( const DBModel_base& m ) { set_id( m.id() ); } int DBModel::index() const { return ptr->GetSerNum()-1; } String DBModel::id() const { return String( ptr->GetEntryID() ); } void DBModel::set_id( const String& n ) { ptr->SetEntryID( (char *)n.c_str() ); } DBManager DBModel::manager() const { return DBManager( (mmdb::XMMDBManager*)ptr->GetCoordHierarchy() ); } /*! See MMDB::finalise_edit(). */ DBChain DBModel::add_chain( const DBChain_base& r ) { PCChain p = new CChain(); DBChain chn( p ); chn.set( r ); //int nmdl = ptr->GetSerNum(); PCMMDBCoorManager pmmdb = (PCMMDBCoorManager)(ptr->GetCoordHierarchy()); if ( pmmdb->AddChain( index()+1, p ) <= 0 ) Message::message( Message_fatal( "DBModel: attempt to add chain already in model" ) ); return chn; } DBChain DBModel::chain( const String& id ) const { DBChain c; for ( int i = 0; i < size(); i++ ) { c = (*this)[i]; if ( !c.is_null() ) if ( c.id() == id ) return c; } return DBChain(); } int DBModel::size() const { if ( ptr != NULL ) return ptr->GetNumberOfChains(); else return 0; } DBChain DBModel::operator[] ( const int& i ) const { return DBChain( ptr->GetChain(i) ); } // selection types DBAtom_selection::DBAtom_selection( mmdb::PPCAtom p, int n ) : list( p, p+n ) {} void DBAtom_selection::add_atom( DBAtom a ) { list.push_back( a.pcatom() ); } DBAtom_selection operator& ( const DBAtom_selection& a1, const DBAtom_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_intersection( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBAtom_selection( &(v[0]), v.size() ); } DBAtom_selection operator| ( const DBAtom_selection& a1, const DBAtom_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_union( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBAtom_selection( &(v[0]), v.size() ); } DBAtom_selection operator^ ( const DBAtom_selection& a1, const DBAtom_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_symmetric_difference( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBAtom_selection( &(v[0]), v.size() ); } DBAtom_selection_inv operator! ( const DBAtom_selection& a ) { return DBAtom_selection_inv( a ); } DBResidue_selection::DBResidue_selection( mmdb::PPCResidue p, int n ) : list( p, p+n ) {} void DBResidue_selection::add_residue( DBResidue a ) { list.push_back( a.pcresidue() ); } DBResidue_selection operator& ( const DBResidue_selection& a1, const DBResidue_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_intersection( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBResidue_selection( &(v[0]), v.size() ); } DBResidue_selection operator| ( const DBResidue_selection& a1, const DBResidue_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_union( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBResidue_selection( &(v[0]), v.size() ); } DBResidue_selection operator^ ( const DBResidue_selection& a1, const DBResidue_selection& a2 ) { std::set s1( a1.list.begin(), a1.list.end() ); std::set s2( a2.list.begin(), a2.list.end() ); std::vector v; std::set_symmetric_difference( s1.begin(), s1.end(), s2.begin(), s2.end(), std::back_inserter( v ) ); return DBResidue_selection( &(v[0]), v.size() ); } DBResidue_selection_inv operator! ( const DBResidue_selection& a ) { return DBResidue_selection_inv( a ); } DBChain_selection::DBChain_selection( mmdb::PPCChain p, int n ) : list( p, p+n ) {} void DBChain_selection::add_chain( DBChain a ) { list.push_back( a.pcchain() ); } DBModel_selection::DBModel_selection( mmdb::PPCModel p, int n ) : list( p, p+n ) {} void DBModel_selection::add_model( DBModel a ) { list.push_back( a.pcmodel() ); } // DBManager methods /*! Fetch the first (usually the only) model, or the N'th model indexed from 1 if an argument is supplied. \param i The number of the model to return. \return The requested model, or a null model if i does not exist. */ DBModel DBManager::model( const int i ) { return DBModel( ptr->GetModel(i) ); } int DBManager::size() const { if ( ptr != NULL ) return ptr->GetNumberOfModels(); else return 0; } /*! The new model becomes the last in the list. Usually you would just use this to add the initial model when starting from a blank db. See finalise_edit(). */ DBModel DBManager::add_model( const DBModel_base& m ) { PCModel p = new CModel(); DBModel mod( p ); mod.set( m ); if ( ptr->AddModel( p ) <= 0 ) Message::message( Message_fatal( "DBModel: attempt to add chain already in model" ) ); return mod; } /*! Update the hierarchy after adding or removing objects. This invalidates all pointer and all DBModel/DBChain/DBResidue/DBAtom objects. */ void DBManager::finalise_edit() { ptr->FinishStructEdit(); } /*! Fetch the model with a given index, based fromzero. Note that MMDB models are indexed from 1, so this method differs by 1 in numbering from the model ID you will need for a search function. See MMDB::model(). \param i The index of the model to return. \return The requested model, or a null model if i does not exist. */ DBModel DBManager::operator[] ( const int& i ) const { return DBModel( ptr->GetModel(i+1) ); } /*! Select atoms using an MMDB coordinate ID expression. \param s The coordinate ID expression. \return The atom selection object. \par Examples:
    \b Coordinate_ID_expression \b Meaning
    \c * all atoms in all models/chains/residues
    \c [C] all carbons in all models/chains/residues
    \c /1///:A all atoms in alternate location A in all residues of chain without a chain ID, in model 1
    \c 30-120 all atoms in residues 30 to 120 in all models and chains.
    \c A/30.A-120.S all atoms in residues 30 insertion code A to 120 insertion code S in A-chains of all models.
    \c A/30.A-120.S/[!S] all atoms but sulphur in residues 30 insertion code A to 120 insertion code S in A-chains of all models.
    \c (ALA,SER) all atoms in residues ALA and SER in all models/chains.
    \c /1/A/(!ALA,SER)/CA[C] all C-alpha atoms in all residues but ALA and SER in model 1 chain A.
    */ DBAtom_selection DBManager::select_atoms( const String& s ) { mmdb::PPCAtom psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->Select( hndl, STYPE_ATOM, (char *)s.c_str(), SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBAtom_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select residues using an MMDB coordinate ID expression. \param s The coordinate ID expression. \return The residue selection object. */ DBResidue_selection DBManager::select_residues( const String& s ) { mmdb::PPCResidue psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->Select( hndl, STYPE_RESIDUE, (char *)s.c_str(), SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBResidue_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select chains using an MMDB coordinate ID expression. \param s The coordinate ID expression. \return The chain selection object. */ DBChain_selection DBManager::select_chains( const String& s ) { mmdb::PPCChain psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->Select( hndl, STYPE_CHAIN, (char *)s.c_str(), SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBChain_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select models using an MMDB coordinate ID expression. \param s The coordinate ID expression. \return The model selection object. */ DBModel_selection DBManager::select_models( const String& s ) { mmdb::PPCModel psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->Select( hndl, STYPE_MODEL, (char *)s.c_str(), SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBModel_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select atoms which neighbour the atoms in some list. \param s The atom selection containing the list of atoms. \param r1 Lower bound on the neighbour distance. \param r2 Upper bound on the neighbour distance. \return The atom selection object. */ DBAtom_selection DBManager::select_atoms_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ) { mmdb::PPCAtom psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectNeighbours( hndl, STYPE_ATOM, s.ppcatom(), s.size(), r1, r2, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBAtom_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select residues which neighbour the atoms in some list. \param s The atom selection containing the list of atoms. \param r1 Lower bound on the neighbour distance. \param r2 Upper bound on the neighbour distance. \return The atom selection object. */ DBResidue_selection DBManager::select_residues_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ) { mmdb::PPCResidue psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectNeighbours( hndl, STYPE_RESIDUE, s.ppcatom(), s.size(), r1, r2, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBResidue_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select atoms by a sphere about defined by centre and radius. \param c The centre of the sphere. \param r The radius of the sphere. \return The atom selection object. */ DBAtom_selection DBManager::select_atoms_sphere( const Coord_orth& c, const ftype& r ) { mmdb::PPCAtom psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectSphere( hndl, STYPE_ATOM, c.x(), c.y(), c.z(), r, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBAtom_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select residues by a sphere defined by centre and radius. \param c The centre of the sphere. \param r The radius of the sphere. \return The residue selection object. */ DBResidue_selection DBManager::select_residues_sphere( const Coord_orth& c, const ftype& r ) { mmdb::PPCResidue psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectSphere( hndl, STYPE_RESIDUE, c.x(), c.y(), c.z(), r, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBResidue_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Select atoms by a cylinder defined by centres of ends and radius. \param c1 The centre of one end. \param c2 The centre of the other end. \param r The radius of the cylinder. \return The atom selection object. */ DBAtom_selection DBManager::select_atoms_cylinder( const Coord_orth& c1, const Coord_orth& c2, const ftype& r ) { mmdb::PPCAtom psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectCylinder( hndl, STYPE_ATOM, c1.x(), c1.y(), c1.z(), c2.x(), c2.y(), c2.z(), r, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBAtom_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } /*! Atoms are selected whose serial numbers lie between i1 and i2, inclusive. If both parameters are omitted. then all atoms are selected. \param i1 Lower bound on serial number. \param i2 Upper bound on serial number. \return The atom selection object. */ DBAtom_selection DBManager::select_atoms_serial( const int i1, const int i2 ) { mmdb::PPCAtom psel; int hndl, nsel; hndl = ptr->NewSelection(); ptr->SelectAtoms( hndl, i1, i2, SKEY_NEW ); ptr->GetSelIndex( hndl, psel, nsel ); DBAtom_selection result( psel, nsel ); ptr->DeleteSelection( hndl ); return result; } // MMDB methods /*! For later initialisation: see init() */ MMDB::MMDB() { InitMatType(); ptr = new mmdb::XMMDBManager(); Message::message( message_ctor_mmdb ); } /*! \param spacegroup \param cell */ MMDB::MMDB( const Spacegroup& spacegroup, const Cell& cell ) { InitMatType(); ptr = new mmdb::XMMDBManager(); init( spacegroup, cell ); Message::message( message_ctor_mmdb ); } /*! WARNING: Unlike copying a DBManager which just creates a new smart pointer, this duplicates the entire MMDB. */ MMDB::MMDB( const MMDB& c ) { delete ptr; ptr = new mmdb::XMMDBManager(); init( c.spacegroup(), c.cell() ); ptr->Copy( c.pcmmdbmanager(), MMDBFCM_All ); Message::message( message_ctor_mmdb ); } MMDB::~MMDB() { delete ptr; Message::message( message_dtor_mmdb ); } /*! This can be used to build a model from scratch, or it can also be called after a model has been imported to change the spacegroup or cell info. \note This can be used to set a spacegroup which MMDB itself may not recognize. The symops and methods which depend on them should still work though. \param spacegroup The new spacegroup. \param cell The new cell. */ void MMDB::init( const Spacegroup& spacegroup, const Cell& cell ) { spacegroup_ = spacegroup; cell_ = cell; ptr->set_cell( cell_ ); ptr->set_spacegroup( spacegroup_ ); } bool MMDB::is_null() const { return ( spacegroup_.is_null() || cell_.is_null() ); } const Spacegroup& MMDB::spacegroup() const { return spacegroup_; } const Cell& MMDB::cell() const { return cell_; } /*! The file may be either a PDB or mmCIF file. If the spacegroup or cell are not set, they will be taken from the file, otherwise the existing values override the ones in the file. \param file The filename (or pathname) of the file to read. */ void MMDB::read_file( const String& file ) { int err = ptr->ReadCoorFile( (char *)file.c_str() ); if (err) Message::message( Message_fatal( "MMDB: read_file error: "+file+" : "+String(err) ) ); // set spacegroup if necessary if ( spacegroup_.is_null() ) spacegroup_ = ptr->spacegroup(); else ptr->set_spacegroup( spacegroup_ ); // set cell if necessary if ( cell_.is_null() ) cell_ = ptr->cell(); else ptr->set_cell( cell_ ); } /*! The output file type will be the same as the file read, otherwise PDB. \param file The filename (or pathname) of the file to write. \param type 0=PDB, 1=CIF, 2=binary, default=same as input file, or PDB. */ void MMDB::write_file( const String& file, TYPE type ) { const TYPE types[3] = { PDB, CIF, Binary }; int rtype = ptr->GetFileType(); if ( type == Default && rtype >= 0 && rtype <= 2 ) type = types[ rtype ]; int err; switch ( type ) { case Binary: err = ptr->WriteMMDBF( (char *)file.c_str() ); break; case CIF: err = ptr->WriteCIFASCII( (char *)file.c_str() ); break; case PDB: default: err = ptr->WritePDBASCII( (char *)file.c_str() ); break; } if (err) Message::message( Message_fatal( "MMDB: write_file error: "+file+" : "+String(err) ) ); } void MMDB::debug() const { std::cout << "MMDB object: clipper+mmdb cell, clipper+mmdb spgr\n"; cell().debug(); ptr->cell().debug(); spacegroup().debug(); ptr->spacegroup().debug(); } } // namespace clipper clipper/clipper/mmdbold/clipper_mmdb.dox000644 000765 000000 00000020000 11766652736 020641 0ustar00ccbwheel000000 000000 /*! \mainpage Old MMDB Interface This package is deprecated. Use the new MMDB interface or MiniMol instead. \section s_mmdbund Understanding MMDB MMDB defines a class, called \c CMMDBManager, which manages a hierarchy of information describing an atomic model in the form in which it might be described in a PDB file or a coordinate subset of a CIF file. The MMDB manager provides numerous methods for accessing and modifying the information stored in the hierarchy in manners which reflect common tasks in X-ray crystallography. The hierarchy is congruent to the structure of a PDB file, in that an MMDB object may contain multiple models (a feature mainly used in NMR rather than crystallography). Each model is made up of several chains, which are generally named with letter codes, but may be unnamed or even have longer names. Each chain is made of residues, and each residue consists of atoms. The chain/residue/atom hierarchy, while suggesting a protein model, is also used for other atoms, for example nucleic acid bases are also treated as residues. Heavy atoms and water atoms usually have a dummy residue name (typically WAT, H2O or HOH) and are each considered to be the sole member of a residue. \section s_clipper_mmdb The Clipper MMDB classes To facilitate the use of MMDB and Clipper together, Clipper provides a set of wrappers for accessing MMDB models. There are several reasons for this: - MMDB returns coordinates and other data as individual numbers, whereas Clipper uses strictly defined types to manipulate such information as a single entity. The wrapper allows value from MMDB to be returned as Clipper types. - MMDB and Clipper are programmed in slightly different paradigms: In particular Clipper uses a very strict subset of C++, which most noticeably does not involve pointers in public APIs. The wrappers provide an interface to MMDB which is more sympathetic to the rest of the Clipper API. - Some additional benefits can be gained through the newer language features and libraries available to Clipper, for example the selection objects and boolean operators with which they may be combined. The wrapper implements the most commonly used functionality of MMDB. For less commonly used features, pointers to the original MMDB objects may be retrieved at any level to allow access to the full functionality of MMDB. The Clipper wrapper to MMDB consists of the following objects: - The MMDB class. This wraps the CMMDBManager class, and provides global functions such as import and export, selection functions, and control of the list of models. - The DBModel, DBChain, DBResidue and DBAtom classes. These are wrappers for the MMDB CModel, CChain, CResidue and CAtom classes. They provide access methods for the main properties of these classes, and in addition a size() method and \c [] operator to allow the next level of the hierarchy to be accessed as if it were an array. Thus mmdb[i] returns the i'th model, model[j] returns the j'th chain in that model, chain[k] returns the k'th residue in the chain and residue[l] returns the l'th atom in a chain, where mmdb, model, chain, and atom are of types MMDB, DBModel, DBChain, DBResidue and DBAtom respectively. Alternatively, the same atom may be accessed as mmdb[i][j][k][l]. - DBModel_selection, DBChain_selection, DBResidue_selection and DBAtom_selection objects hold selections or lists of models, chains, residue and atoms respectively. These are returned from the selection functions defined in the MMDB class, and may be combined with the usual boolean logical operators, &, |, ^, and !. (Note that there are some restrictions on the use of the inversion operator !). - Non-database NDBModel, NDBChain, NDBResidue, and NDBAtom classes are also provided to store properties of atoms etc. which are not part of an MMDB hierarchy. These have all the important properties of their database-equivalents, but without the relationships, thus an NDBAtom does not belong to a residue, neither does an NDBResidue contain any atoms. A non-database object may be set from a database object by assignment, the reverse requires use of the \c set() method of the target object to prevent accidental modification of the database hierarchy. Note that when accessing the MMDB hierarchy through the array-like indices, MMDB may return a null object. This may be detected through the \c is_null() of each object. In this case the only method which may safely be called is the \c size() method, which will return zero, allowing nested loops through the hierarchy with only a test on the innermost loop. Atoms may be null, but may also be used to represent PDB 'TER' records. The \c is_atom() method checks whether an atom is both non-null and non-TER. \subsection ss_mmdbbases Class interface commonality. Two sets of abstract base classes are used to define the interfaces to the classes. As a result it possible to write functions which will work on both DB- and NDB- atoms. DBAtom_base defines an interface for both DBAtom and NDBAtom. Thus any function which accepts a DBAtom_base will work with both DBAtom and NDBAtom objects. Similar interfaces are provided for DBResidue, DBChain and DBModel. In addition, DBAtom_list defines an interface for both DBAtom_selection and DBResidue, since both residues and atom selections describe a list of database atoms. Thus ans function which accepts a DBAtom_list will accept either a residue or an atom selection. Similar interfaces are provided for the other list and data types. \subsection ss_mmdbtech Technical issues The DB... classes simply contain a pointer to the underlying database object, and a set of methods. Thus they can be copied cheaply without affecting the underlying database. However, if the database is modified by removing atoms, residues, chains or models, then the corresponding DB... objects will be invalidated. It is up to the programmer to ensure this does not happen. The safest way to prevent the creation of invalid objects is not to store any DB... classes while removing atoms from the database. Addition of new atoms may also provide difficulties, however the precise scope of these issues is not clear in the MMDB documentation. \section s_mmdbcode MMDB code fragments \subsection ss_mmdbloop Looping through the hierarchy. To loop over all atoms in the first (or only) model of an MMDB object and print their names and coordinates, the following code may be used: \code clipper::MMDB mmdb(); // --- set the mmdb object here --- for ( int chn = 0; chn < mmdb[0].size(); chn++ ) for ( int res = 0; res < mmdb[0][chn].size(); res++ ) for ( int atm = 0; atm < mmdb[0][chn][res].size(); atm++ ) { clipper::DBAtom atom = mmdb[0][chn][res][atm]; if ( atom.is_atom() ) std::cout << atom.type() << atom.coord_orth().format() << "\n"; } \endcode If you prefer, substitute \c mmdb[0] with \c mmdb.model(). \subsection ss_mmdbsel Using selections Selections can be generated by calling a selection method of the parent mmdb object. Multiple selections may then be combined using the &, |, ^, and ! boolean operators. (Note that the ! operator is not fully implemented for performance reasons, however it is emulated for expressions which can be simplified by boolean logic to a form which does not contain a conversion. If you need it try it and see. If the compiler gives an error, try a logical rearrangement of the same expression). The following example defines 3 selections: the first includes all the atoms in a sphere, the second all atoms in residue 14, and the third all Nitrogen atoms. These are then combined to produce 2 more selections. The final selection is printed. \code DBAtom_selection sel1,sel2,sel3,sel4,sel5; sel1 = mmdb.select_atoms_sphere( coord, rad ); sel2 = mmdb.select_atoms( "14" ); sel3 = mmdb.select_atoms( "[N]" ); sel4 = ( sel1 & !sel2 ) | sel3; sel5 = sel4 ^ sel1; for ( int i = 0; i < sel5.size(); i++ ) std::cout << sel5[i].dbresidue().type() << " " << sel5[i].type() << "\n"; \endcode For more details of atom selection strings, see the MMDB documentation. */ clipper/clipper/mmdbold/clipper_mmdb.h000644 000765 000000 00000047510 11766652736 020315 0ustar00ccbwheel000000 000000 /*! \file clipper_mmdb.h Header file for MMDB wrapper \ingroup g_mmdb */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MMDBOLD #define CLIPPER_MMDBOLD #include "clipper_mmdb_types.h" #include "clipper_mmdb_wrapper.h" namespace clipper { // forward definitions class DBAtom; class DBResidue; class DBChain; class DBModel; class DBManager; class DBAtom_selection_inv; class DBResidue_selection_inv; // ==== abstract base classes ==== //! Abstract base class for all objects with lists of atoms class DBAtom_list { public: virtual ~DBAtom_list() {} //! number of atoms in object virtual int size() const = 0; //! access N'th atom in object virtual DBAtom operator[] ( const int& i ) const = 0; }; //! Abstract base class for all objects with lists of residues class DBResidue_list { public: virtual ~DBResidue_list() {} //! number of residues in object virtual int size() const = 0; //! access N'th residue in object virtual DBResidue operator[] ( const int& i ) const = 0; }; //! Abstract base class for all objects with lists of chains class DBChain_list { public: virtual ~DBChain_list() {} //! number of chains in object virtual int size() const = 0; //! access N'th chain in object virtual DBChain operator[] ( const int& i ) const = 0; }; //! Abstract base class for all objects with lists of models class DBModel_list { public: virtual ~DBModel_list() {} //! number of models in object virtual int size() const = 0; //! access N'th model in object virtual DBModel operator[] ( const int& i ) const = 0; }; // ==== MMDB type wrappers (smart pointers) ==== //! MMDB atom object wrapper /*! This object can be viewed in two ways: - As an atom object in the hierarchy, or - As a smart pointer to by used in place of mmdb::PCAtom This object may be assigned from a PCAtom, and all the methods of the mmdb CAtom object are available through the '->' operator, just as they would be if you were using a PCAtom. But you may also consider it as an object in its own right, using the convenience methods provided with no penalty. These methods allow access to a subset of the MMDB functionality, but are often more concise than their MMDB equivalents, as well as being more consistent with the rest of the Clipper interface. */ class DBAtom : public DBAtom_base { public: //! null constructor DBAtom() : ptr(NULL) {} //! constructor: from MMDB atom DBAtom( mmdb::PCAtom p ) : ptr(p) {} bool is_null() const; //!< test for null object bool is_atom() const; //!< test if this is an atom DBResidue residue() const; //!< get parent void set( const DBAtom_base& a ); //!< set all properties int index() const; //!< return the index of this object in parent // standard atom properties String type() const; String element() const; String altconf() const; Coord_orth coord_orth() const; ftype occupancy() const; ftype u_iso() const; U_aniso_orth u_aniso_orth() const; Sig_Coord_orth sig_coord_orth() const; ftype sig_occupancy() const; ftype sig_u_iso() const; Sig_U_aniso_orth sig_u_aniso_orth() const; void set_type( const String& n ); void set_element( const String& n ); void set_altconf( const String& n ); void set_coord_orth( const Coord_orth& v ); void set_occupancy( const ftype& v ); void set_u_iso( const ftype& v ); void set_u_aniso_orth( const U_aniso_orth& v ); void set_sig_coord_orth( const Sig_Coord_orth& s ); void set_sig_occupancy( const ftype& s ); void set_sig_u_iso( const ftype& s ); void set_sig_u_aniso_orth( const Sig_U_aniso_orth& s ); // other atom properties int serial_num() const; //!< get atom serial number String charge() const; //!< get atom charge //! direct access to MMDB Atom mmdb::PCAtom pcatom() { return ptr; } //! direct access to MMDB Atom mmdb::PCAtom operator -> () { return pcatom(); } private: mmdb::PCAtom ptr; }; //! MMDB residue object wrapper class DBResidue : public DBAtom_list, public DBResidue_base { public: //! null constructor DBResidue() : ptr(NULL) {} //! constructor: from MMDB res DBResidue( mmdb::PCResidue p ) : ptr(p) {} bool is_null() const; //!< test for null object DBChain chain() const; //!< get parent void set( const DBResidue_base& r ); //!< set all properties int index() const; //!< return the index of this object in parent // standard residue properties String type() const; int seqnum() const; String inscode() const; void set_type( const String& n ); void set_seqnum( const int& n ); void set_inscode( const String& n ); DBAtom add_atom( const DBAtom_base& a ); //!< add an atom to the residue //! access atom within residue by type DBAtom atom( const String& type ) const; int size() const; DBAtom operator[] ( const int& i ) const; //! direct access to MMDB Residue mmdb::PCResidue pcresidue() { return ptr; } //! direct access to MMDB Residue mmdb::PCResidue operator -> () { return pcresidue(); } private: mmdb::PCResidue ptr; }; //! MMDB chain object wrapper class DBChain : public DBResidue_list, public DBChain_base { public: //! null constructor DBChain() : ptr(NULL) {} //! constructor: from MMDB chain DBChain( mmdb::PCChain p ) : ptr(p) {} bool is_null() const; //!< test for null object DBModel model() const; //!< get parent void set( const DBChain_base& c ); //!< set all properties int index() const; //!< return the index of this object in parent // chain properties String id() const; void set_id( const String& n ); DBResidue add_residue( const DBResidue_base& r ); //!< add residue at end //! access residue within chain by seqnum DBResidue residue( const int& seqnum ) const; int size() const; DBResidue operator[] ( const int& i ) const; //! direct access to MMDB Chain mmdb::PCChain pcchain() { return ptr; } //! direct access to MMDB Chain mmdb::PCChain operator -> () { return pcchain(); } private: mmdb::PCChain ptr; }; //! MMDB model object wrapper class DBModel : public DBChain_list, public DBModel_base { public: //! null constructor DBModel() : ptr(NULL) {} //! constructor: from MMDB model explicit DBModel( mmdb::PCModel p ) : ptr(p) {} bool is_null() const; //!< test for null object DBManager manager() const; //!< get parent void set( const DBModel_base& m ); //!< set all properties int index() const; //!< return the index of this object in parent // model properties String id() const; void set_id( const String& n ); DBChain add_chain( const DBChain_base& c ); //!< add a chain to the model //! access chain within residue by type DBChain chain( const String& id ) const; int size() const; DBChain operator[] ( const int& i ) const; //! direct access to MMDB Model mmdb::PCModel pcmodel() { return ptr; } //! direct access to MMDB Model mmdb::PCModel operator -> () { return pcmodel(); } private: mmdb::PCModel ptr; }; // ==== List (selection) types ==== //! Atom selection object /*! An atom selection may hold an abitrary list of atoms in any order, including duplicates. However, if constructed using a selection function, the selection will always be sorted and unique. Application of logical operators to a selection also reduces it to a sorted, unique list. */ class DBAtom_selection : public DBAtom_list { public: //! null constructor DBAtom_selection() {} //! constructor: from MMDB selection table DBAtom_selection( mmdb::PPCAtom p, int n ); int size() const { return list.size(); } DBAtom operator[] ( const int& i ) const { return DBAtom( list[i] ); } //! add an atom to the end of the selection void add_atom( DBAtom a ); friend DBAtom_selection operator& ( const DBAtom_selection& a1, const DBAtom_selection& a2 ); friend DBAtom_selection operator| ( const DBAtom_selection& a1, const DBAtom_selection& a2 ); friend DBAtom_selection operator^ ( const DBAtom_selection& a1, const DBAtom_selection& a2 ); friend DBAtom_selection_inv operator! ( const DBAtom_selection& a ); //! direct access to MMDB Atoms mmdb::PPCAtom ppcatom() { return &list[0]; } private: std::vector list; }; //! Inverse atom selection object \internal /*! A residue selection may hold an abitrary list of residues in any order, including duplicates. However, if constructed using a selection function, the selection will always be sorted and unique. Application of logical operators to a selection also reduces it to a sorted, unique list. */ class DBAtom_selection_inv : protected DBAtom_selection { public: explicit DBAtom_selection_inv( DBAtom_selection s ) : DBAtom_selection(s) {} friend DBAtom_selection_inv operator& ( const DBAtom_selection_inv& a1, const DBAtom_selection_inv& a2 ) { return !(!a1 | !a2); } friend DBAtom_selection_inv operator| ( const DBAtom_selection_inv& a1, const DBAtom_selection_inv& a2 ) { return !(!a1 & !a2); } friend DBAtom_selection operator^ ( const DBAtom_selection_inv& a1, const DBAtom_selection_inv& a2 ) { return (!a1 ^ !a2); } friend DBAtom_selection operator& ( const DBAtom_selection& a1, const DBAtom_selection_inv& a2 ) { return a1 ^ (a1 & !a2); } friend DBAtom_selection operator& ( const DBAtom_selection_inv& a1, const DBAtom_selection& a2 ) { return a2 ^ (a2 & !a1); } friend DBAtom_selection operator! ( const DBAtom_selection_inv& a ) { return a; } }; //! Residue selection object class DBResidue_selection : public DBResidue_list { public: //! null constructor DBResidue_selection() {} //! constructor: from MMDB selection table DBResidue_selection( mmdb::PPCResidue p, int n ); int size() const { return list.size(); } DBResidue operator[] ( const int& i ) const { return DBResidue( list[i] ); } //! add a residue to the end of the selection void add_residue( DBResidue a ); friend DBResidue_selection operator& ( const DBResidue_selection& a1, const DBResidue_selection& a2 ); friend DBResidue_selection operator| ( const DBResidue_selection& a1, const DBResidue_selection& a2 ); friend DBResidue_selection operator^ ( const DBResidue_selection& a1, const DBResidue_selection& a2 ); friend DBResidue_selection_inv operator! ( const DBResidue_selection& a ); //! direct access to MMDB Residues mmdb::PPCResidue ppcresidue() { return &list[0]; } private: std::vector list; }; //! Inverse residue selection object \internal class DBResidue_selection_inv : protected DBResidue_selection { public: explicit DBResidue_selection_inv( DBResidue_selection s ) : DBResidue_selection(s) {} friend DBResidue_selection_inv operator& ( const DBResidue_selection_inv& a1, const DBResidue_selection_inv& a2 ) { return !(!a1 | !a2); } friend DBResidue_selection_inv operator| ( const DBResidue_selection_inv& a1, const DBResidue_selection_inv& a2 ) { return !(!a1 & !a2); } friend DBResidue_selection operator^ ( const DBResidue_selection_inv& a1, const DBResidue_selection_inv& a2 ) { return (!a1 ^ !a2); } friend DBResidue_selection operator& ( const DBResidue_selection& a1, const DBResidue_selection_inv& a2 ) { return a1 ^ (a1 & !a2); } friend DBResidue_selection operator& ( const DBResidue_selection_inv& a1, const DBResidue_selection& a2 ) { return a2 ^ (a2 & !a1); } friend DBResidue_selection operator! ( const DBResidue_selection_inv& a ) { return a; } }; //! Chain selection object class DBChain_selection : public DBChain_list { public: //! null constructor DBChain_selection() {} //! constructor: from MMDB selection table DBChain_selection( mmdb::PPCChain p, int n ); int size() const { return list.size(); } DBChain operator[] ( const int& i ) const { return DBChain( list[i] ); } //! add a chain to the end of the selection void add_chain( DBChain a ); //! direct access to MMDB Chains mmdb::PPCChain ppcchain() { return &list[0]; } private: std::vector list; }; //! Model selection object class DBModel_selection : public DBModel_list { public: //! null constructor DBModel_selection() {} //! constructor: from MMDB selection table DBModel_selection( mmdb::PPCModel p, int n ); int size() const { return list.size(); } DBModel operator[] ( const int& i ) const { return DBModel( list[i] ); } //! add a model to the end of the selection void add_model( DBModel a ); //! direct access to MMDB Models mmdb::PPCModel ppcmodel() { return &list[0]; } private: std::vector list; }; // ==== MMDB manager wrapper ==== //! MMDB object wrapper /*! This is a smart pointer to an MMDB-manager. It should not be used directly, instead use the derived clipper::MMDB class. This class is returned when you ask for a reference to an MMDB, e.g. as the parent of a DBModel, however it should not be instantiated directly. */ class DBManager : public DBModel_list { public: //! null constructor DBManager() {} //! constructor: from MMDB selection table explicit DBManager( mmdb::XMMDBManager* p ) : ptr(p) {} //! access N'th model (indexed from 1) DBModel model( const int i = 1); //! add a model DBModel add_model( const DBModel_base& m ); //! finalise structure edit void finalise_edit(); //! Select atoms by string selection function DBAtom_selection select_atoms( const String& s ); //! Select residues by string selection function DBResidue_selection select_residues( const String& s ); //! Select chains by string selection function DBChain_selection select_chains( const String& s ); //! Select models by string selection function DBModel_selection select_models( const String& s ); //! Select atoms neighbouring some atom selection DBAtom_selection select_atoms_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ); //! Select residues neighbouring some atom selection DBResidue_selection select_residues_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ); //! Select atoms by sphere about some centre DBAtom_selection select_atoms_sphere( const Coord_orth& c, const ftype& r ); //! Select residues by sphere about some centre DBResidue_selection select_residues_sphere( const Coord_orth& c, const ftype& r ); //! Select atoms by cylinder DBAtom_selection select_atoms_cylinder( const Coord_orth& c1, const Coord_orth& c2, const ftype& r ); //! Select atoms by serial number DBAtom_selection select_atoms_serial( const int i1 = 0, const int i2 = 0 ); int size() const; DBModel operator[] ( const int& i ) const; //! direct access to MMDB Manager mmdb::PCMMDBManager pcmmdbmanager() const { return ptr; } //! direct access to MMDB Manager mmdb::PCMMDBManager operator -> () { return pcmmdbmanager(); } protected: mmdb::XMMDBManager* ptr; }; //! MMDB object /*! This is the Clipper form of an MMDB-manager. Unlike the other data objects, it does not use external i/o objects, the i/o methods are built in. All MMDB functionality may be accessed through the -> operator, however the new read_file() and write_file() methods should be used in preference since they set the spacegroup and cell properties correctly. */ class MMDB : public DBManager { public: enum TYPE { Default=-1, PDB, CIF, Binary }; //! null constructor MMDB(); //! constructor: from spacegroup and cell MMDB( const Spacegroup& spacegroup, const Cell& cell ); //! override copy constructor MMDB( const MMDB& c ); //! destructor ~MMDB(); //! initialise: from spacegroup and cell void init( const Spacegroup& spacegroup, const Cell& cell ); //! test if object has been initialised bool is_null() const; //! get spacegroup const Spacegroup& spacegroup() const; //! get cell const Cell& cell() const; //! import model from file void read_file( const String& file ); //! export model to file void write_file( const String& file, TYPE type = Default ); // inherited functions listed for documentation purposes //-- DBModel model( const int i = 1); //-- DBModel add_model( const DBModel_base& m ); //-- void finalise_edit(); //-- DBAtom_selection select_atoms( const String& s ); //-- DBResidue_selection select_residues( const String& s ); //-- DBChain_selection select_chains( const String& s ); //-- DBModel_selection select_models( const String& s ); //-- DBAtom_selection select_atoms_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ); //-- DBResidue_selection select_residues_near( DBAtom_selection& s, const ftype& r1, const ftype& r2 ); //-- DBAtom_selection select_atoms_sphere( const Coord_orth& c, const ftype& r ); //-- DBResidue_selection select_residues_sphere( const Coord_orth& c, const ftype& r ); //-- DBAtom_selection select_atoms_cylinder( const Coord_orth& c1, const Coord_orth& c2, const ftype& r ); //-- DBAtom_selection select_atoms_serial( const int i1 = 0, const int i2 = 0 ); //-- int size() const; //-- DBModel operator[] ( const int& i ) const; //-- mmdb::PCMMDBManager pcmmdbmanager() const { return ptr; } //-- mmdb::PCMMDBManager operator -> () { return pcmmdbmanager(); } void debug() const; private: Spacegroup spacegroup_; Cell cell_; }; } // namespace clipper #endif clipper/clipper/mmdbold/clipper_mmdb_types.cpp000644 000765 000000 00000011257 11766652736 022073 0ustar00ccbwheel000000 000000 /* clipper_mmdb_types.cpp: model types wrapper */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_mmdb_types.h" namespace clipper { /*! The coordinates and U_aniso_orth are transformed. The sigmas are not, since without the full variance-covariance matrix this transformation is impossible. \param rt The operator to apply. \untested */ void DBAtom_base::transform( const RTop_orth rt ) { set_coord_orth( coord_orth().transform( rt ) ); set_u_aniso_orth( u_aniso_orth().transform( rt ) ); } NDBAtom::NDBAtom( const DBAtom_base& a ) { set_type( a.type() ); set_element( a.element() ); set_altconf( a.altconf() ); set_coord_orth( a.coord_orth() ); set_occupancy( a.occupancy() ); set_u_iso( a.u_iso() ); set_u_aniso_orth( a.u_aniso_orth() ); } String NDBAtom::type() const { return type_; } String NDBAtom::element() const { return element_; } String NDBAtom::altconf() const { return altconf_; } Coord_orth NDBAtom::coord_orth() const { return xyz; } ftype NDBAtom::occupancy() const { return occ; } ftype NDBAtom::u_iso() const { return u; } U_aniso_orth NDBAtom::u_aniso_orth() const { return uij; } void NDBAtom::set_type( const String& n ) { type_ = n; } void NDBAtom::set_element( const String& n ) { element_ = n; } void NDBAtom::set_altconf( const String& n ) { altconf_ = n; } void NDBAtom::set_coord_orth( const Coord_orth& v ) { xyz = v; } void NDBAtom::set_occupancy( const ftype& v ) { occ = v; } void NDBAtom::set_u_iso( const ftype& v ) { u = v; } void NDBAtom::set_u_aniso_orth( const U_aniso_orth& v ) { uij = v; } NDBAtom NDBAtom::null() { NDBAtom a; a.set_coord_orth( Coord_orth( Coord_orth::null() ) ); a.set_occupancy( Util::nan() ); a.set_u_iso( Util::nan() ); a.set_u_aniso_orth( U_aniso_orth( U_aniso_orth::null() ) ); return a; } // Residue NDBResidue::NDBResidue( const DBResidue_base& r ) { set_type( r.type() ); } String NDBResidue::type() const { return type_; } void NDBResidue::set_type( const String& n ) { type_ = n; } int NDBResidue::seqnum() const { return seqnum_; } void NDBResidue::set_seqnum( const int& n ) { seqnum_ = n; } String NDBResidue::inscode() const { return inscode_; } void NDBResidue::set_inscode( const String& n ) { inscode_ = n; } // Chain NDBChain::NDBChain( const DBChain_base& c ) { set_id( c.id() ); } String NDBChain::id() const { return id_; } void NDBChain::set_id( const String& n ) { id_ = n; } // Model NDBModel::NDBModel( const DBModel_base& m ) { set_id( m.id() ); } String NDBModel::id() const { return id_; } void NDBModel::set_id( const String& n ) { id_ = n; } } // namespace clipper clipper/clipper/mmdbold/clipper_mmdb_types.h000644 000765 000000 00000023150 11766652736 021533 0ustar00ccbwheel000000 000000 /*! \file clipper_mmdb_types.h Header file for atomic model types \ingroup g_mmdb */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MMDBOLD_TYPES #define CLIPPER_MMDBOLD_TYPES #include "../core/coords.h" namespace clipper { // PDB 'sigma' classes (should be depracated) //! Standard deviation of orthognal coordinates /*! see clipper::Coord_orth \note In my view this is a stupid definition, but its in the PDB. \ingroup g_mmdb */ class Sig_Coord_orth : public Vec3<> { public: Sig_Coord_orth() {} //!< null constructor explicit Sig_Coord_orth( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert Sig_Coord_orth( const ftype& sigx, const ftype& sigy, const ftype& sigz ) : Vec3<>( sigx, sigy, sigz ) {} //!< constructor: from sig(x,y,z) const ftype& sigx() const { return (*this)[0]; } //!< get sigx const ftype& sigy() const { return (*this)[1]; } //!< get sigy const ftype& sigz() const { return (*this)[2]; } //!< get sigz }; //! Standard deviation of anisotropic atomic displacement parameters /*! see clipper::U_aniso_orth \note In my view this is a stupid definition, but its in the PDB. \ingroup g_mmdb */ class Sig_U_aniso_orth : public Mat33sym<> { public: //! null constructor Sig_U_aniso_orth() {}; //! constructor: from Mat33sym explicit Sig_U_aniso_orth( const Mat33sym<>& m ) : Mat33sym<>(m) {} //! constructor: from sig_Uij Sig_U_aniso_orth( const ftype& su11, const ftype& su22, const ftype& su33, const ftype& su12, const ftype& su13, const ftype& su23 ) : Mat33sym<>( su11, su22, su33, su12, su13, su23 ) {} }; // abstract base classes ======================================== //! Abstract base class for a single atom /*! \ingroup g_mmdb */ class DBAtom_base { public: virtual ~DBAtom_base() {} //! get atom name (e.g. CA, CZ1, OH) /*! \return The atom type name. */ virtual String type() const = 0; //! get atom element name (e.g. C, O, ZN2+ ) /*! \return The atom element name. */ virtual String element() const = 0; //! get atom alternate conformation code /*! \return The atom alternate conformation code. */ virtual String altconf() const = 0; //! get atom coordinate (in orthogonal Angstroms) /*! \return The atom coordinate. (result.is_null() if not set) */ virtual Coord_orth coord_orth() const = 0; //! get atom occupancy /*! \return The atom occupancy. (NaN if not set) */ virtual ftype occupancy() const = 0; //! get atom atomic displacement parameter (U iso) /*! \return The atom temperature factor. (NaN if not set) */ virtual ftype u_iso() const = 0; //! get atom anisotropic U /*! \return The atom U_aniso. (result.is_null() if not set) */ virtual U_aniso_orth u_aniso_orth() const = 0; //! set atom name (e.g. CA, CZ1, OH) /*! \param n The atom type name. */ virtual void set_type( const String& n ) = 0; //! set atom element name (e.g. C, O, ZN2+ ) /*! \param n The atom element name. */ virtual void set_element( const String& n ) = 0; //! set atom alternate conformation code /*! \param n The atom alternate conformation code. */ virtual void set_altconf( const String& n ) = 0; //! set void atom coordinate (in orthogonal Angstroms) /*! \param v The atom coordinate. (Use null coordinate to clear) */ virtual void set_coord_orth( const Coord_orth& v ) = 0; //! set atom occupancy /*! \param v The atom occupancy. (Use NaN to clear) */ virtual void set_occupancy( const ftype& v ) = 0; //! set atom atomic displacement parameter (U iso) /*! \param v The atom temperature factor. (Use NaN to clear) */ virtual void set_u_iso( const ftype& v ) = 0; //! set atom anisotropic U /*! \param v The atom U_aniso. (Use null U_aniso to clear) */ virtual void set_u_aniso_orth( const U_aniso_orth& v ) = 0; //! apply an RT operator to the atom void transform( const RTop_orth rt ); }; //! Abstract base class for a single monomer (residue or base) /*! \ingroup g_mmdb */ class DBResidue_base { public: virtual ~DBResidue_base() {} //! get monomer name/type (e.g. TYR/ARG, A/T/C/G) virtual String type() const = 0; //! get monomer sequence number virtual int seqnum() const = 0; //! get monomer insertion code virtual String inscode() const = 0; //! set monomer name/type (e.g. TYR/ARG, A/T/C/G) virtual void set_type( const String& n ) = 0; //! set monomer sequence number virtual void set_seqnum( const int& n ) = 0; //! set monomer insertion code virtual void set_inscode( const String& n ) = 0; }; //! Abstract base class for a single polymer (chain) /*! \ingroup g_mmdb */ class DBChain_base { public: virtual ~DBChain_base() {} //! get polymer id (e.g. A, B) virtual String id() const = 0; //! get polymer id (e.g. A, B) virtual void set_id( const String& n ) = 0; }; //! Abstract base class for a model /*! \ingroup g_mmdb */ class DBModel_base { public: virtual ~DBModel_base() {} //! get polymer id (e.g. A, B) virtual String id() const = 0; //! get polymer id (e.g. A, B) virtual void set_id( const String& n ) = 0; }; // trivial non-abstract examples ======================================== //! A single non-database atom /*! \ingroup g_mmdb */ class NDBAtom : public DBAtom_base { public: NDBAtom() {} //!< null constuctor NDBAtom( const DBAtom_base& a ); //!< constuctor: from Atom base String type() const; String element() const; String altconf() const; Coord_orth coord_orth() const; ftype occupancy() const; ftype u_iso() const; U_aniso_orth u_aniso_orth() const; void set_type( const String& n ); void set_element( const String& n ); void set_altconf( const String& n ); void set_coord_orth( const Coord_orth& v ); void set_occupancy( const ftype& v ); void set_u_iso( const ftype& v ); void set_u_aniso_orth( const U_aniso_orth& v ); static NDBAtom null(); private: String type_, element_, altconf_; Coord_orth xyz; Sig_Coord_orth sig_xyz; ftype occ, sig_occ; ftype u, sig_u; U_aniso_orth uij; Sig_U_aniso_orth sig_uij; }; //! A non-database single monomer with no contents (residue or base) /*! \ingroup g_mmdb */ class NDBResidue : public DBResidue_base { public: NDBResidue() {} //!< null constuctor NDBResidue( const DBResidue_base& r ); //!< constuctor: from Residue base String type() const; int seqnum() const; String inscode() const; void set_type( const String& n ); void set_seqnum( const int& n ); void set_inscode( const String& n ); private: int seqnum_; String type_, inscode_; }; //! A single non-database polymer with no contents (chain) /*! \ingroup g_mmdb */ class NDBChain : public DBChain_base { public: NDBChain() {} //!< null constuctor NDBChain( const DBChain_base& c ); //!< constuctor: from Chain base String id() const; void set_id( const String& n ); private: String id_; }; //! A single non-database model with no contents /*! \ingroup g_mmdb */ class NDBModel : public DBModel_base { public: NDBModel() {} //!< null constuctor NDBModel( const DBModel_base& m ); //!< constuctor: from Model base String id() const; void set_id( const String& n ); private: String id_; }; } // namespace clipper #endif clipper/clipper/mmdbold/clipper_mmdb_wrapper.cpp000644 000765 000000 00000007545 12057357010 022371 0ustar00ccbwheel000000 000000 /* mmdb_wrapper.cpp: MMDB_WRAPPER wrapper */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_mmdb_wrapper.h" #include namespace clipper { namespace mmdb { void XMMDBCryst::set_spacegroup( const Spacegroup& spacegroup ) { String name = spacegroup.descr().symbol_hm(); strncpy( spaceGroup, name.substr( 0, 29 ).c_str(), 30 ); SymOps.Reset(); SymOps.PutGroupName( spaceGroup ); for ( int i = 0; i < spacegroup.num_symops(); i++ ) SymOps.AddSymOp( (char *)spacegroup.symop(i).format().c_str() ); WhatIsSet |= CSET_SpaceGroup; } Spacegroup XMMDBManager::spacegroup() { if ( isSpaceGroup() ) { // get spacegroup from ops int nops = GetNumberOfSymOps(); String ops = ""; for ( int i = 0; i < nops; i++ ) ops += String( GetSymOp(i) ) + ";"; return Spacegroup( Spgr_descr( ops, Spacegroup::Symops ) ); } else { // otherwise get spacegroup from name String name = String( GetSpaceGroup() ).trim(); if ( name.find_first_of( "PABCFIR" ) == String::npos ) name = "P 1"; return Spacegroup( Spgr_descr( name, Spacegroup::HM ) ); } } Cell XMMDBManager::cell() { Cell_descr cd( 0, 0, 0 ); if ( isCrystInfo() ) { cd = Cell_descr( Cryst.a, Cryst.b, Cryst.c, Cryst.alpha, Cryst.beta, Cryst.gamma ); } return Cell( cd ); } void XMMDBManager::set_spacegroup( const Spacegroup& spacegroup ) { // convert to XMMDBCryst so we can set protected symops XMMDBCryst crys2; crys2.Copy( &Cryst ); crys2.set_spacegroup( spacegroup ); Cryst.Copy( &crys2 ); } void XMMDBManager::set_cell( const Cell& cell ) { SetCell( cell.descr().a(), cell.descr().b(), cell.descr().c(), cell.descr().alpha_deg(), cell.descr().beta_deg(), cell.descr().gamma_deg() ); } } // namespace mmdb } // namespace clipper clipper/clipper/mmdbold/clipper_mmdb_wrapper.h000644 000765 000000 00000007364 11766652736 022060 0ustar00ccbwheel000000 000000 /*! \file clipper_mmdb_wrapper.h Header file for mmdb wrapper \ingroup g_mmdb */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MMDBOLD_WRAPPER #define CLIPPER_MMDBOLD_WRAPPER #include "../core/coords.h" #include namespace clipper { namespace mmdb { typedef ::CAtom CAtom; typedef ::CResidue CResidue; typedef ::CChain CChain; typedef ::CModel CModel; typedef ::CMMDBCryst CMMDBCryst; typedef ::CMMDBManager CMMDBManager; typedef ::PCAtom PCAtom; typedef ::PCResidue PCResidue; typedef ::PCChain PCChain; typedef ::PCModel PCModel; typedef ::PCMMDBCryst PCMMDBCryst; typedef ::PCMMDBManager PCMMDBManager; typedef ::PPCAtom PPCAtom; typedef ::PPCResidue PPCResidue; typedef ::PPCChain PPCChain; typedef ::PPCModel PPCModel; typedef ::PPCMMDBCryst PPCMMDBCryst; typedef ::PPCMMDBManager PPCMMDBManager; // Extension to MMDBCryst to provide spacegroup i/o /*! \ingroup g_mmdb */ class XMMDBCryst : public CMMDBCryst { public: //! set spacegroup void set_spacegroup( const Spacegroup& spacegroup ); }; // Extension to MMDBManager to provide cell/spacegroup i/o /*! \ingroup g_mmdb */ class XMMDBManager : public CMMDBManager { public: //! get spacegroup as Clipper object Spacegroup spacegroup(); //! get cell as Clipper object Cell cell(); //! set spacegroup from Clipper object void set_spacegroup( const Spacegroup& spacegroup ); //! set cell from Clipper object void set_cell( const Cell& cell ); }; } // namespace mmdb } // namespace clipper #endif clipper/clipper/mmdbold/container_mmdb.cpp000644 000765 000000 00000007511 11766652736 021171 0ustar00ccbwheel000000 000000 /* container_mdb.cpp: class file for reflection data class + children */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container_mmdb.h" namespace clipper { /*! The object is constructed at the given location in the hierarchy. An attempt is made to initialise the object using information from its parents in the hierarchy. \param parent An object in the hierarchy (usually the parent of the new object). \param name The path from \c parent to the new object (usually just the name of the new object). */ CMMDB::CMMDB( Container& parent, const String name ) : Container( parent, name ) { init( NullSpacegroup, NullCell ); } /*! An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy. \param spacegroup The spacegroup for the model. \param name The cell for the model. */ void CMMDB::init( const Spacegroup& spacegroup, const Cell& cell ) { // use supplied values by default const Spacegroup* sp = &spacegroup; // use pointers so we can reassign const Cell* cp = &cell; // otherwise get them from the tree if ( sp->is_null() ) sp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); // initialise if ( sp != NULL && cp != NULL ) if ( !sp->is_null() && !cp->is_null() ) MMDB::init( *sp, *cp ); Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ void CMMDB::update() { if ( CMMDB::is_null() ) init( NullSpacegroup, NullCell ); else Container::update(); } } // namespace clipper clipper/clipper/mmdbold/container_mmdb.h000644 000765 000000 00000005543 11766652736 020641 0ustar00ccbwheel000000 000000 /*! \file mmdbold/container_mmdb.h Header file for Container versions of various objects */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER_MMDBOLD #define CLIPPER_CONTAINER_MMDBOLD #include "../core/container_types.h" #include "clipper_mmdb.h" namespace clipper { //! MMDB container /*! See clipper::MMDB for method descriptions. */ class CMMDB : public Container, public MMDB { public: //! null constructor CMMDB() {} //! constructor: inherit spacegroup, cell CMMDB( Container& parent, const String name = "" ); //! initialiser: supply or inherit spacegroup, cell void init( const Spacegroup& spacegroup, const Cell& cell ); //! hierarchical update void update(); }; } // namespace clipper #endif clipper/clipper/mmdb/clipper_mmdb.cpp000644 000765 000000 00000022736 12506727731 020143 0ustar00ccbwheel000000 000000 /* clipper_mmdb.cpp: MMDB wrapper */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_mmdb.h" #include extern "C" { #include } namespace clipper { // MMDB wrapper types // atom String MMDBAtom::id() const { return String( name ); } String MMDBAtom::element() const { return String( mmdb::CAtom::element ); } Coord_orth MMDBAtom::coord_orth() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_Coordinates ) return Coord_orth( x, y, z ); else return Coord_orth( Coord_orth::null() ); } ftype MMDBAtom::occupancy() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_Occupancy ) return mmdb::CAtom::occupancy; else return Util::nan(); } ftype MMDBAtom::u_iso() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_tempFactor ) return Util::b2u(tempFactor); else return Util::nan(); } U_aniso_orth MMDBAtom::u_aniso_orth() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_Anis_tFac ) return U_aniso_orth( u11, u22, u33, u12, u13, u23 ); else return U_aniso_orth( U_aniso_orth::null() ); } Sig_Coord_orth MMDBAtom::sig_coord_orth() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_CoordSigma ) return Sig_Coord_orth( sigX, sigY, sigZ ); else return Sig_Coord_orth( Sig_Coord_orth::null() ); } ftype MMDBAtom::sig_occupancy() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_OccSigma ) return sigOcc; else return Util::nan(); } ftype MMDBAtom::sig_u_iso() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_tFacSigma ) return Util::b2u(sigTemp); else return Util::nan(); } Sig_U_aniso_orth MMDBAtom::sig_u_aniso_orth() const { if ( !Ter && WhatIsSet & ::mmdb::ASET_Anis_tFSigma ) return Sig_U_aniso_orth( su11, su22, su33, su12, su13, su23 ); else return Sig_U_aniso_orth( Sig_U_aniso_orth::null() ); } void MMDBAtom::set_id( const String& n ) { this->SetAtomName( (char *)n.c_str() ); } void MMDBAtom::set_element( const String& n ) { SetElementName( (char *)n.c_str() ); } void MMDBAtom::set_coord_orth( const Coord_orth& v ) { WhatIsSet &= ~::mmdb::ASET_Coordinates; if ( !v.is_null() ) { x = v.x(); y = v.y(); z = v.z(); WhatIsSet |= ::mmdb::ASET_Coordinates; } } void MMDBAtom::set_occupancy( const ftype& v ) { WhatIsSet &= ~::mmdb::ASET_Occupancy; if ( !Util::is_nan( v ) ) { mmdb::CAtom::occupancy = v; WhatIsSet |= ::mmdb::ASET_Occupancy; } } void MMDBAtom::set_u_iso( const ftype& v ) { WhatIsSet &= ~::mmdb::ASET_tempFactor; if ( !Util::is_nan( v ) ) { tempFactor = Util::u2b(v); WhatIsSet |= ::mmdb::ASET_tempFactor; } } void MMDBAtom::set_u_aniso_orth( const U_aniso_orth& v ) { WhatIsSet &= ~::mmdb::ASET_Anis_tFac; if ( !v.is_null() ) { u11 = v(0,0); u22 = v(1,1); u33 = v(2,2); u12 = v(0,1); u13 = v(0,2); u23 = v(1,2); WhatIsSet |= ::mmdb::ASET_Anis_tFac; } } void MMDBAtom::set_sig_coord_orth( const Sig_Coord_orth& s ) { WhatIsSet &= ~::mmdb::ASET_CoordSigma; if ( !s.is_null() ) { sigX = s.sigx(); sigY = s.sigy(); sigZ = s.sigz(); WhatIsSet |= ::mmdb::ASET_CoordSigma; } } void MMDBAtom::set_sig_occupancy( const ftype& s ) { WhatIsSet &= ~::mmdb::ASET_OccSigma; if ( !Util::is_nan( s ) ) { sigOcc = s; WhatIsSet |= ::mmdb::ASET_OccSigma; } } void MMDBAtom::set_sig_u_iso( const ftype& s ) { WhatIsSet &= ~::mmdb::ASET_tFacSigma; if ( !Util::is_nan( s ) ) { sigTemp = Util::u2b(s); WhatIsSet |= ::mmdb::ASET_tFacSigma; } } void MMDBAtom::set_sig_u_aniso_orth( const Sig_U_aniso_orth& s ) { WhatIsSet &= ~::mmdb::ASET_Anis_tFSigma; if ( !s.is_null() ) { su11 = s(0,0); su22 = s(1,1); su33 = s(2,2); su12 = s(0,1); su13 = s(0,2); su23 = s(1,2); WhatIsSet |= ::mmdb::ASET_Anis_tFSigma; } } /*! \return The atom alternate conformation code. */ String MMDBAtom::altconf() const { return String( altLoc ); } /*! \return The atom serial number. */ int MMDBAtom::serial_num() const { return serNum; } /*! \return The atomic charge. */ String MMDBAtom::charge() const { return String( mmdb::CAtom::charge ); } // residue String MMDBResidue::type() const { return String( name ); } int MMDBResidue::seqnum() const { return seqNum; } String MMDBResidue::inscode() const { return String( insCode ); } void MMDBResidue::set_type( const String& n ) { SetResName( (char *)n.c_str() ); } void MMDBResidue::set_seqnum( const int& n ) { seqNum = n; } void MMDBResidue::set_inscode( const String& n ) { strncpy( insCode, n.c_str(), 10 ); } // chain String MMDBChain::id() const { return String( ((mmdb::CChain*)this)->GetChainID() ); } void MMDBChain::set_id( const String& n ) { SetChainID( (char *)n.c_str() ); } // model String MMDBModel::id() const { return String( ((mmdb::CModel*)this)->GetEntryID() ); } void MMDBModel::set_id( const String& n ) { SetEntryID( (char *)n.c_str() ); } // MMDBManager methods /*! For later initialisation: see init() */ MMDBManager::MMDBManager() { ::mmdb::InitMatType(); Message::message( Message_ctor( " [MMDBManager: constructed>" ) ); } MMDBManager::~MMDBManager() { Message::message( Message_dtor( " (*this); Spacegroup sg; if ( mmdb.isSpaceGroup() ) { // get spacegroup from ops int nops = mmdb.GetNumberOfSymOps(); String ops = ""; for ( int i = 0; i < nops; i++ ) ops += String( mmdb.GetSymOp(i) ) + ";"; Spgr_descr sd( ops, Spacegroup::Symops ); sg = Spacegroup( sd ); } else { // otherwise get spacegroup from name const char* mmdbsg = mmdb.GetSpaceGroup(); if ( mmdbsg != NULL ) { String name = String( mmdbsg ).trim(); if ( name.find_first_of( "PABCFIR" ) != String::npos ) { if ( name.find_first_of( ":" ) != String::npos ) { Spgr_descr sd( name, Spacegroup::XHM ); sg = Spacegroup( sd ); } else { Spgr_descr sd( name, Spacegroup::HM ); sg = Spacegroup( sd ); } } } } return sg; } Cell MMDBManager::cell() const { mmdb::CMMDBManager& mmdb = const_cast(*this); if ( mmdb.isCrystInfo() ) { return Cell( Cell_descr( this->cryst.a, this->cryst.b, this->cryst.c, this->cryst.alpha, this->cryst.beta, this->cryst.gamma ) ); } else { return Cell(); // null } } void MMDBManager::set_spacegroup( const Spacegroup& spacegroup ) { // Hall method... (gives bad symbol in file) //String hall = "Hall:" + spacegroup.symbol_hall(); //SetSpaceGroup( (char*)hall.c_str() ); // HM method... //String s = spacegroup.symbol_hm(); //String x = spacegroup.symbol_hm_ext(); //if ( x.length() > 0 ) s = x + s.substr(1); //SetSpaceGroup( (char*)s.c_str() ); // xHM method SetSpaceGroup( (char*)spacegroup.symbol_xhm().c_str() ); } void MMDBManager::set_cell( const Cell& cell ) { SetCell( cell.a(), cell.b(), cell.c(), cell.alpha_deg(), cell.beta_deg(), cell.gamma_deg() ); } /*! The atom list is constructed from the MMDB atom pointers by copying. This should be fast compared to any task for which Clipper uses an atom list. \param ppcatom The MMDB array of atom pointers. \param natom The number of atoms. */ MMDBAtom_list::MMDBAtom_list( const mmdb::PPCAtom ppcatom, const int natom ) { for ( int i = 0; i < natom; i++ ) push_back( Atom( *( (const MMDBAtom*)ppcatom[i] ) ) ); } } // namespace clipper clipper/clipper/mmdb/clipper_mmdb.h000644 000765 000000 00000024023 12506727731 017577 0ustar00ccbwheel000000 000000 /*! \file clipper_mmdb.h Header file for MMDB wrapper */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MMDB #define CLIPPER_MMDB #include "../core/coords.h" #include namespace clipper { namespace mmdb { typedef ::mmdb::Atom CAtom; typedef ::mmdb::Residue CResidue; typedef ::mmdb::Chain CChain; typedef ::mmdb::Model CModel; typedef ::mmdb::Manager CMMDBManager; typedef ::mmdb::PAtom PCAtom; typedef ::mmdb::PResidue PCResidue; typedef ::mmdb::PChain PCChain; typedef ::mmdb::PModel PCModel; typedef ::mmdb::PManager PCMMDBManager; typedef ::mmdb::PPAtom PPCAtom; typedef ::mmdb::PPResidue PPCResidue; typedef ::mmdb::PPChain PPCChain; typedef ::mmdb::PPModel PPCModel; typedef ::mmdb::PPManager PPCMMDBManager; } // PDB 'sigma' classes (should be depracated) //! Standard deviation of orthognal coordinates /*! see clipper::Coord_orth \note In my view this is a stupid definition, but its in the PDB. \ingroup g_mmdb */ class Sig_Coord_orth : public Vec3<> { public: Sig_Coord_orth() {} //!< null constructor explicit Sig_Coord_orth( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert Sig_Coord_orth( const ftype& sigx, const ftype& sigy, const ftype& sigz ) : Vec3<>( sigx, sigy, sigz ) {} //!< constructor: from sig(x,y,z) const ftype& sigx() const { return (*this)[0]; } //!< get sigx const ftype& sigy() const { return (*this)[1]; } //!< get sigy const ftype& sigz() const { return (*this)[2]; } //!< get sigz }; //! Standard deviation of anisotropic atomic displacement parameters /*! see clipper::U_aniso_orth \note In my view this is a stupid definition, but its in the PDB. \ingroup g_mmdb */ class Sig_U_aniso_orth : public Mat33sym<> { public: //! null constructor Sig_U_aniso_orth() {}; //! constructor: from Mat33sym explicit Sig_U_aniso_orth( const Mat33sym<>& m ) : Mat33sym<>(m) {} //! constructor: from sig_Uij Sig_U_aniso_orth( const ftype& su11, const ftype& su22, const ftype& su33, const ftype& su12, const ftype& su13, const ftype& su23 ) : Mat33sym<>( su11, su22, su33, su12, su13, su23 ) {} }; //! MMDB atom object /*! This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/ */ class MMDBAtom : public mmdb::CAtom { public: //! null constructor MMDBAtom() {} //! constructor: from MMDB atom MMDBAtom( const mmdb::CAtom& a ) : mmdb::CAtom(a) {} // standard atom properties String id() const; //!< Atom id, e.g. CA, CB, CH3 String element() const; //!< Atom element, e.g. C, H, Zn2+ Coord_orth coord_orth() const; //!< Atom coordinate (orthogonal Angstroms) ftype occupancy() const; //!< Atom occupancy (0...1) ftype u_iso() const; //!< Atom isotropic U U_aniso_orth u_aniso_orth() const; //!< Atom anisotropic U (orthogonal As) void set_id( const String& n ); //!< set id void set_element( const String& n ); //!< set element void set_coord_orth( const Coord_orth& v ); //!< set coordinate void set_occupancy( const ftype& v ); //!< set occupancy void set_u_iso( const ftype& v ); //!< set iso U void set_u_aniso_orth( const U_aniso_orth& v ); //!< set aniso U Sig_Coord_orth sig_coord_orth() const; // stupid sigmas ftype sig_occupancy() const; ftype sig_u_iso() const; Sig_U_aniso_orth sig_u_aniso_orth() const; void set_sig_coord_orth( const Sig_Coord_orth& s ); void set_sig_occupancy( const ftype& s ); void set_sig_u_iso( const ftype& s ); void set_sig_u_aniso_orth( const Sig_U_aniso_orth& s ); // other atom properties String altconf() const; //!< get atom alternate conformation code int serial_num() const; //!< get atom serial number String charge() const; //!< get atom charge }; //! MMDB residue object wrapper /*! This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/ */ class MMDBResidue : public mmdb::CResidue { public: //! null constructor MMDBResidue() {} //! constructor: from MMDB residue MMDBResidue( const mmdb::CResidue& a ) : mmdb::CResidue(a) {} // standard residue properties String type() const; int seqnum() const; String inscode() const; void set_type( const String& n ); void set_seqnum( const int& n ); void set_inscode( const String& n ); }; //! MMDB chain object wrapper /*! This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/ */ class MMDBChain : public mmdb::CChain { public: //! null constructor MMDBChain() {} //! constructor: from MMDB chain MMDBChain( const mmdb::CChain& a ) : mmdb::CChain(a) {} // chain properties String id() const; void set_id( const String& n ); }; //! MMDB model object wrapper /*! This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/ */ class MMDBModel : public mmdb::CModel { public: //! null constructor MMDBModel() {} //! constructor: from MMDB model MMDBModel( const mmdb::CModel& a ) : mmdb::CModel(a) {} // model properties String id() const; void set_id( const String& n ); }; //! MMDB manager wrapper /*! This class is a trivial derivation of the corresponding MMDB, providing access in terms of Clipper types. Thus, when you such access, simply cast you MMDB object reference to this type to access the additional functions. For full documentation see: http://www.ebi.ac.uk/~keb/ */ class MMDBManager : public mmdb::CMMDBManager { public: enum TYPE { Default=-1, PDB, CIF, Binary }; MMDBManager(); //! null constructor ~MMDBManager(); //! destructor Spacegroup spacegroup() const; //!< get spacegroup Cell cell() const; //!< get cell void set_spacegroup( const Spacegroup& spacegroup ); //!< set spacegroup void set_cell( const Cell& cell ); //!< set cell //-- int ReadCoorFile( char* name ); //!< For file i/o see http://www.ebi.ac.uk/~keb/cldoc/object/cl_obj_rdwr.html //-- void select( int hnd, int typ, char* str, int key ); //!< For selection functions see http://www.ebi.ac.uk/~keb/cldoc/object/cl_obj_selfnc.html //-- PCModel GetModel ( int modelNo ); //!< For accessor functions see http://www.ebi.ac.uk/~keb/cldoc/object/cl_obj_surf.html //-- int AddModel ( PCModel model ); //!< For editing functions see http://www.ebi.ac.uk/~keb/cldoc/object/cl_obj_edit.html }; //! MMDB atom list class /*! This class is used to convert an MMDB PPCAtom to a Clipper Atom_list. It is a trivial derivation of a clipper::Atom_list, and may be used wherever an Atom_list is required. */ class MMDBAtom_list : public Atom_list { public: //! constructor: from PPCAtom MMDBAtom_list( const mmdb::PPCAtom ppcatom, const int natom ); }; } // namespace clipper #endif clipper/clipper/minimol/container_minimol.cpp000644 000765 000000 00000007517 11766652736 021752 0ustar00ccbwheel000000 000000 /* container_minimol.cpp: atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container_minimol.h" namespace clipper { // CMiniMol /*! The object is constructed at the given location in the hierarchy. An attempt is made to initialise the object using information from its parents in the hierarchy. \param parent An object in the hierarchy (usually the parent of the new object). \param name The path from \c parent to the new object (usually just the name of the new object). */ CMiniMol::CMiniMol( Container& parent, const String name ) : Container( parent, name ) { init( NullSpacegroup, NullCell ); } /*! An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy. \param spacegroup The spacegroup for the model. \param name The cell for the model. */ void CMiniMol::init( const Spacegroup& spacegroup, const Cell& cell ) { // use supplied values by default const Spacegroup* sp = &spacegroup; // use pointers so we can reassign const Cell* cp = &cell; // otherwise get them from the tree if ( sp->is_null() ) sp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); // initialise if ( sp != NULL && cp != NULL ) if ( !sp->is_null() && !cp->is_null() ) MiniMol::init( *sp, *cp ); Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ void CMiniMol::update() { if ( CMiniMol::is_null() ) init( NullSpacegroup, NullCell ); else Container::update(); } } // namespace clipper clipper/clipper/minimol/container_minimol.h000644 000765 000000 00000005527 11766652736 021416 0ustar00ccbwheel000000 000000 /*! \file container_minimol.h Header file for atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER_MINIMOL #define CLIPPER_CONTAINER_MINIMOL #include "../core/container_types.h" #include "minimol.h" namespace clipper { //! MiniMol container /*! See clipper::MiniMol for method descriptions. */ class CMiniMol : public Container, public MiniMol { public: //! null constructor CMiniMol() {} //! constructor: inherit spacegroup, cell CMiniMol( Container& parent, const String name = "" ); //! initialiser: supply or inherit spacegroup, cell void init( const Spacegroup& spacegroup, const Cell& cell ); //! hierarchical update void update(); }; } // namespace clipper #endif clipper/clipper/minimol/minimol.cpp000644 000765 000000 00000075511 11766652736 017707 0ustar00ccbwheel000000 000000 /* minimol.cpp: atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "minimol.h" #include "minimol_utils.h" extern "C" { #include } namespace clipper { Message_ctor message_ctor_mmodel( " [MModel: constructed]" ); // helper functions namespace MM { std::vector path_split( const clipper::String& s, const clipper::String& sep ) { std::vector splitstr; size_t tokbeg = 0, tokend = 0; if ( s.find_first_of(sep, 0) == 0 ) tokbeg = 1; while (1) { tokend = s.find_first_of(sep, tokbeg); if (tokend == String::npos) break; splitstr.push_back( s.substr(tokbeg, tokend-tokbeg) ); tokbeg = tokend+1; } splitstr.push_back( s.substr(tokbeg) ); return splitstr; } } // Atom MAtom::MAtom( const clipper::Atom& atom ) { set_element( atom.element() ); set_coord_orth( atom.coord_orth() ); set_occupancy( atom.occupancy() ); set_u_iso( atom.u_iso() ); set_u_aniso_orth( atom.u_aniso_orth() ); } void MAtom::set_id( const String& s ) { id_ = id_tidy( s ); } void MAtom::set_name( const String s, const String altconf ) { if ( altconf != "" ) set_id( s + ":" + altconf ); else set_id( s ); } String MAtom::id_tidy( const String& id ) { int pos = id.find( ":" ); if ( pos == String::npos ) pos = id.length(); String name( id.substr( 0, pos ) ); String altc( id.substr( pos ) ); if ( name.length() < 4 ) { name = name + " "; if ( islower( name[1] ) ) name[1] = toupper( name[1] ); else name = " " + name; } return name.substr(0,4) + altc; } /*! copy from other atom. mode can be MM::COPY_M, COPY_P, COPY_MP, COPY_C, COPY_MC, COPY_PC, COPY_MPC, where M means copy members, P means copy PropertyMananger properties, and C means copy children. Children are copied with the same option. The values 'MEMBERS', 'PROPERTIES', 'CHILDREN' can also be used. */ MAtom& MAtom::copy( const MAtom& other, const MM::COPY& mode ) { if ( mode & MM::COPY_M ) atom() = other.atom(); if ( mode & MM::COPY_M ) id_ = other.id_; if ( mode & MM::COPY_P ) PropertyManager::copy( other ); return *this; } bool MAtom::id_match( const String& id1, const String& id2, const MM::MODE& mode ) { if ( mode == MM::UNIQUE ) return ( id1 == id2 ); else return ( id1.substr(0,4) == id2.substr(0,4) ); } // Monomer void MMonomer::set_id( const String& s ) { id_ = id_tidy( s ); } void MMonomer::set_type( const String& s ) { type_ = s; } void MMonomer::set_seqnum( const int s, const String inscode ) { if ( inscode != "" ) set_id( String( s, 4 ) + ":" + inscode ); else set_id( String( s, 4 ) ); } Atom_list MMonomer::atom_list() const { Atom_list list; for ( int a = 0; a < children.size(); a++ ) list.push_back( Atom( children[a] ) ); return list; } void MMonomer::transform( const RTop_orth rt ) { for ( int i = 0; i < children.size(); i++ ) children[i].transform( rt ); } /*! Creates a copy of this monomer containing only the atoms described by the selection string. '*' copies all atoms. The atom selection must contain an atom ID or a comma separated list of atom IDs, or '*' to select all atom. Atom IDs are described in s_mm_atom_id. The selection string must contain an atom ID or a comma separated list of atom IDs. Atom IDs are described in s_mm_atom_id. \param sel The selection string. \param mode MM::UNIQUE forces an exact match, including alternate conformation code. MM::ANY matches every atom with the right name, ignoring alternate conformation codes. \return The selection as a new monomer. */ MMonomer MMonomer::select( const String& sel, const MM::MODE mode ) const { std::vector path = MM::path_split( sel, "/" ); while ( path.size() < 1 ) path.push_back( "*" ); MMonomer result; result.copy( *this, MM::COPY_MP ); if ( path[0].trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.insert( children[i] ); } else { std::vector list = MM::path_split( path[0], "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.insert( children[i] ); } } return result; } /*! Creates a list of inidices of children matching the given selection string. See select(). \param sel The selection string. \param mode MM::UNIQUE or MM::ANY. \return A vector of integer indices of the matching children. */ std::vector MMonomer::select_index( const String& sel, const MM::MODE mode ) const { std::vector result; if ( sel.trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.push_back( i ); } else { std::vector list = MM::path_split( sel, "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.push_back( i ); } } return result; } /*! Lookup atom by ID. If mode=UNIQUE, the alternate conformation code must match, otherwise the first atom with the same name is returned. \param n The atom ID. \param mode The search mode. \return The atom. */ const MAtom& MMonomer::find( const String& n, const MM::MODE mode ) const { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MMonomer: no such atom")); return children[i]; } /*! See MMonomer::find() */ MAtom& MMonomer::find( const String& n, const MM::MODE mode ) { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MMonomer: no such atom")); return children[i]; } int MMonomer::lookup( const String& str, const MM::MODE& mode ) const { String sid = CHILDTYPE::id_tidy( str ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) return i; return -1; } void MMonomer::insert( const MAtom& add, int pos ) { if ( pos < 0 ) children.push_back( add ); else children.insert( children.begin() + pos, add ); } /*! \return atoms which are in both monomers. */ MMonomer operator& ( const MMonomer& m1, const MMonomer& m2 ) { MMonomer result; result.copy( m1, MM::COPY_MP ); for ( int i1 = 0; i1 < m1.size(); i1++ ) for ( int i2 = 0; i2 < m2.size(); i2++ ) if ( m1[i1].id() == m2[i2].id() ) { result.insert( m1[i1] ); break; } return result; } /*! \return atoms which are in either monomer. */ MMonomer operator| ( const MMonomer& m1, const MMonomer& m2 ) { MMonomer result; result.copy( m1, MM::COPY_MP ); int i, j; for ( i = 0; i < m1.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m1[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m1[i] ); } for ( i = 0; i < m2.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m2[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m2[i] ); } return result; } /*! copy from other atom. mode can be MM::COPY_M, COPY_P, COPY_MP, COPY_C, COPY_MC, COPY_PC, COPY_MPC, where M means copy members, P means copy PropertyMananger properties, and C means copy children. Children are copied with the same option. The values 'MEMBERS', 'PROPERTIES', 'CHILDREN' can also be used. */ MMonomer& MMonomer::copy( const MMonomer& other, const MM::COPY& mode ) { if ( mode & MM::COPY_M ) id_ = other.id_; if ( mode & MM::COPY_M ) type_ = other.type_; if ( mode & MM::COPY_P ) PropertyManager::copy( other ); if ( mode & MM::COPY_C ) { children.resize( other.size() ); for ( int i = 0; i < size(); i++ ) children[i].copy( other[i], mode ); } return *this; } String MMonomer::id_tidy( const String& id ) { int pos = id.find( ":" ); if ( pos == String::npos ) return String( id.i(), 4 ); else return String( id.i(), 4 ) + id.substr( pos ); } bool MMonomer::id_match( const String& id1, const String& id2, const MM::MODE& mode ) { if ( mode == MM::UNIQUE ) return ( id1 == id2 ); else return ( id1.substr(0,4) == id2.substr(0,4) ); } // Polymer void MPolymer::set_id( const String& s ) { id_ = id_tidy( s ); } Atom_list MPolymer::atom_list() const { Atom_list list; for ( int m = 0; m < children.size(); m++ ) for ( int a = 0; a < children[m].size(); a++ ) list.push_back( Atom( children[m][a] ) ); return list; } void MPolymer::transform( const RTop_orth rt ) { for ( int i = 0; i < children.size(); i++ ) children[i].transform( rt ); } /*! Creates a copy of this polymer containing only the monomers and atoms described by the selection string. The selection string must be of the form 'X/Y' where X is a monomer selection and Y is an atom selection, described under MAtom::select(). The monomer selection must contain a monomer ID or a comma separated list of monomer IDs, or '*' to select all monomers. Monomer IDs are described in s_mm_monomer_id. \param sel The selection string. \param mode MM::UNIQUE forces an exact match, including insertion code. MM::ANY matches any monomer with the right sequence number, ignoring insertion code. \return The selection as a new polymer. */ MPolymer MPolymer::select( const String& sel, const MM::MODE mode ) const { std::vector path = MM::path_split( sel, "/" ); while ( path.size() < 2 ) path.push_back( "*" ); MPolymer result; result.copy( *this, MM::COPY_MP ); if ( path[0].trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.insert( children[i].select( path[1], mode ) ); } else { std::vector list = MM::path_split( path[0], "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.insert( children[i].select( path[1], mode ) ); } } return result; } /*! Creates a list of inidices of children matching the given selection string. See select(). \param sel The selection string. \param mode MM::UNIQUE or MM::ANY. \return A vector of integer indices of the matching children. */ std::vector MPolymer::select_index( const String& sel, const MM::MODE mode ) const { std::vector result; if ( sel.trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.push_back( i ); } else { std::vector list = MM::path_split( sel, "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.push_back( i ); } } return result; } /*! Lookup monomer by ID. If mode=UNIQUE, the insertion code must match, otherwise the first monomer with the same sequence number is returned. \param n The monomer ID. \param mode The search mode. \return The monomer. */ const MMonomer& MPolymer::find( const String& n, const MM::MODE mode ) const { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MPolymer: no such monomer")); return children[i]; } /*! See MPolymer::find() */ MMonomer& MPolymer::find( const String& n, const MM::MODE mode ) { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MPolymer: no such monomer")); return children[i]; } int MPolymer::lookup( const String& str, const MM::MODE& mode ) const { String sid = CHILDTYPE::id_tidy( str ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) return i; return -1; } void MPolymer::insert( const MMonomer& add, int pos ) { if ( pos < 0 ) children.push_back( add ); else children.insert( children.begin() + pos, add ); } /*! \return monomers and atoms which are in both polymers. */ MPolymer operator& ( const MPolymer& m1, const MPolymer& m2 ) { MPolymer result; result.copy( m1, MM::COPY_MP ); for ( int i1 = 0; i1 < m1.size(); i1++ ) for ( int i2 = 0; i2 < m2.size(); i2++ ) if ( m1[i1].id() == m2[i2].id() ) { result.insert( m1[i1] & m2[i2] ); break; } return result; } /*! \return monomers and atoms which are in either polymer. */ MPolymer operator| ( const MPolymer& m1, const MPolymer& m2 ) { MPolymer result; result.copy( m1, MM::COPY_MP ); int i, j; for ( i = 0; i < m1.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m1[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m1[i] ); else result[j] = result[j] | m1[i]; } for ( i = 0; i < m2.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m2[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m2[i] ); else result[j] = result[j] | m2[i]; } return result; } /*! copy from other atom. mode can be MM::COPY_M, COPY_P, COPY_MP, COPY_C, COPY_MC, COPY_PC, COPY_MPC, where M means copy members, P means copy PropertyMananger properties, and C means copy children. Children are copied with the same option. The values 'MEMBERS', 'PROPERTIES', 'CHILDREN' can also be used. */ MPolymer& MPolymer::copy( const MPolymer& other, const MM::COPY& mode ) { if ( mode & MM::COPY_M ) id_ = other.id_; if ( mode & MM::COPY_P ) PropertyManager::copy( other ); if ( mode & MM::COPY_C ) { children.resize( other.size() ); for ( int i = 0; i < size(); i++ ) children[i].copy( other[i], mode ); } return *this; } String MPolymer::id_tidy( const String& id ) { return id; } bool MPolymer::id_match( const String& id1, const String& id2, const MM::MODE& mode ) { return ( id1 == id2 ); } // Model Atom_list MModel::atom_list() const { Atom_list list; for ( int p = 0; p < children.size(); p++ ) for ( int m = 0; m < children[p].size(); m++ ) for ( int a = 0; a < children[p][m].size(); a++ ) list.push_back( Atom( children[p][m][a] ) ); return list; } void MModel::transform( const RTop_orth rt ) { for ( int i = 0; i < children.size(); i++ ) children[i].transform( rt ); } /*! Creates a copy of this model containing only the polymers, monomers and atoms described by the selection string. The selection string must be of the form 'X/Y/Z' where X is a polymer selection, Y is a monomer selection described under MMonomer::select(), and Z is an atom selection described under MAtom::select(). The polymer selection must contain a polymer ID or a comma separated list of polymer IDs, or '*' to select all polymers. Polymer IDs are described in s_mm_monomer_id. See s_mm_selections for examples. \param sel The selection string. \param mode No effect. \return The selection as a new model. */ MModel MModel::select( const String& sel, const MM::MODE mode ) const { std::vector path = MM::path_split( sel, "/" ); while ( path.size() < 3 ) path.push_back( "*" ); MModel result; result.copy( *this, MM::COPY_MP ); if ( path[0].trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.insert( children[i].select( path[1]+"/"+path[2], mode ) ); } else { std::vector list = MM::path_split( path[0], "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.insert( children[i].select( path[1]+"/"+path[2], mode ) ); } } return result; } /*! Creates a list of inidices of children matching the given selection string. See select(). \param sel The selection string. \param mode MM::UNIQUE or MM::ANY. \return A vector of integer indices of the matching children. */ std::vector MModel::select_index( const String& sel, const MM::MODE mode ) const { std::vector result; if ( sel.trim() == "*" ) { for ( int i = 0; i < children.size(); i++ ) result.push_back( i ); } else { std::vector list = MM::path_split( sel, "," ); for ( int j = 0; j < list.size(); j++ ) { String sid = CHILDTYPE::id_tidy( list[j] ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) result.push_back( i ); } } return result; } /*! Lookup polymer by ID. Currently, mode is ignored. \param n The monomer ID. \param mode The search mode. \return The polymer. */ const MPolymer& MModel::find( const String& n, const MM::MODE mode ) const { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MModel: no such polymer")); return children[i]; } /*! See MModel::find() */ MPolymer& MModel::find( const String& n, const MM::MODE mode ) { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MModel: no such polymer")); return children[i]; } int MModel::lookup( const String& str, const MM::MODE& mode ) const { String sid = CHILDTYPE::id_tidy( str ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) return i; return -1; } void MModel::insert( const MPolymer& add, int pos ) { if ( pos < 0 ) children.push_back( add ); else children.insert( children.begin() + pos, add ); } /*! \return polymers, monomers and atoms which are in both models. */ MModel operator& ( const MModel& m1, const MModel& m2 ) { MModel result; result.copy( m1, MM::COPY_MP ); for ( int i1 = 0; i1 < m1.size(); i1++ ) for ( int i2 = 0; i2 < m2.size(); i2++ ) if ( m1[i1].id() == m2[i2].id() ) { result.insert( m1[i1] & m2[i2] ); break; } return result; } /*! \return polymers, monomers and atoms which are in either model. */ MModel operator| ( const MModel& m1, const MModel& m2 ) { MModel result; result.copy( m1, MM::COPY_MP ); int i, j; for ( i = 0; i < m1.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m1[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m1[i] ); else result[j] = result[j] | m1[i]; } for ( i = 0; i < m2.size(); i++ ) { for ( j = 0; j < result.size(); j++ ) if ( m2[i].id() == result[j].id() ) break; if ( j == result.size() ) result.insert( m2[i] ); else result[j] = result[j] | m2[i]; } return result; } /*! copy from other atom. mode can be MM::COPY_M, COPY_P, COPY_MP, COPY_C, COPY_MC, COPY_PC, COPY_MPC, where M means copy members, P means copy PropertyMananger properties, and C means copy children. Children are copied with the same option. The values 'MEMBERS', 'PROPERTIES', 'CHILDREN' can also be used. */ MModel& MModel::copy( const MModel& other, const MM::COPY& mode ) { if ( mode & MM::COPY_P ) PropertyManager::copy( other ); if ( mode & MM::COPY_C ) { children.resize( other.size() ); for ( int i = 0; i < size(); i++ ) children[i].copy( other[i], mode ); } return *this; } /*! Return an atom on the basis of the MAtomIndex. Behaviour is undefined if the index is null. \param index The index of the atom in the heirarchy. \return A reference to the MAtom. */ const MAtom& MModel::atom( const MAtomIndex& index ) const { return children[index.polymer()][index.monomer()][index.atom()]; } /*! Return an atom on the basis of the MAtomIndex. Behaviour is undefined if the index is null. \param index The index of the atom in the heirarchy. \return A reference to the MAtom. */ MAtom& MModel::atom( const MAtomIndex& index ) { return children[index.polymer()][index.monomer()][index.atom()]; } std::vector MModel::select_atom_index( const String& sel, const MM::MODE mode ) const { std::vector result; std::vector path = MM::path_split( sel, "/" ); while ( path.size() < 3 ) path.push_back( "*" ); const std::vector mps = select_index( path[0], mode ); for ( int p = 0; p < mps.size(); p++ ) { const std::vector mms = children[mps[p]].select_index( path[1], mode ); for ( int m = 0; m < mms.size(); m++ ) { const std::vector mas = children[mps[p]][mms[m]].select_index( path[2], mode ); for ( int a = 0; a < mas.size(); a++ ) { result.push_back( MAtomIndex( mps[p], mms[m], mas[a] ) ); } } } return result; } // MiniMol MiniMol::MiniMol() { Message::message( message_ctor_mmodel ); } /*! The object is constructed with no atoms. \param spacegroup the spacegroup. \param cell the cell. */ MiniMol::MiniMol( const Spacegroup& spacegroup, const Cell& cell ) { init( spacegroup, cell ); Message::message( message_ctor_mmodel ); } /*! The object is initialised with no atoms. \param spacegroup the spacegroup. \param cell the cell. */ void MiniMol::init( const Spacegroup& spacegroup, const Cell& cell ) { spacegroup_ = spacegroup; cell_ = cell; } MAtom MiniMol::symmetry_atom( const MAtomIndexSymmetry& index ) { MAtom atom = MModel::atom(index); atom.set_coord_orth((spacegroup_.symop(index.symmetry())*atom.coord_orth().coord_frac(cell_)).coord_orth(cell_)); return atom; } bool MiniMol::is_null() const { return ( spacegroup_.is_null() || cell_.is_null() ); } // UTILITY FUNCTIONS: // e.g. protein specific tools. MMonomer::TYPE MMonomer::default_type_ = MMonomer::Richardson; /*! A carbonyl oxygen is added to this residue if the supplied residue contains an appriate N atom bonded to the C. Otherwise, nothing happens. \param next The next monomer in the chain. */ void MMonomer::protein_mainchain_build_carbonyl_oxygen( const MMonomer& next ) { // check for mainchain atoms int a1 = lookup( " CA ", MM::ANY ); int c1 = lookup( " C ", MM::ANY ); int n2 = next.lookup( " N ", MM::ANY ); if ( a1 < 0 || c1 < 0 || n2 < 0 ) return; // get coordinates and check bonding const clipper::Coord_orth cc1 = children[c1].coord_orth(); const clipper::Coord_orth ca1 = children[a1].coord_orth() - cc1; const clipper::Coord_orth cn2 = next[n2].coord_orth() - cc1; if ( cn2.lengthsq() > 2.2 ) return; double uiso = children[c1].u_iso(); double occ = children[c1].occupancy(); // delete any existing O int o1 = lookup( " O ", MM::ANY ); if ( o1 >= 0 ) children.erase( children.begin()+o1 ); // add the atom const clipper::Vec3<> v0 = ca1.unit(); const clipper::Vec3<> v1 = ( clipper::Vec3<>::cross( v0, clipper::Vec3<>::cross( v0, cn2 ) ) ).unit(); MAtom atm = MAtom::null(); atm.set_id( " O " ); atm.set_element( "O" ); // length 1.24 angle 2.11 atm.set_coord_orth( cc1 + clipper::Coord_orth( -0.637*v0 + 1.064*v1 ) ); atm.set_occupancy( occ ); atm.set_u_iso( uiso ); insert( atm ); } /*! A carbonyl oxygen is added to this residue in a default conformation, if it contains N, CA, and C atoms. Otherwise, nothing happens. */ void MMonomer::protein_mainchain_build_carbonyl_oxygen() { // check for mainchain atoms int n1 = lookup( " N ", MM::ANY ); int a1 = lookup( " CA ", MM::ANY ); int c1 = lookup( " C ", MM::ANY ); if ( n1 < 0 || a1 < 0 || c1 < 0 ) return; // get coordinates and check bonding const clipper::Coord_orth cn1 = children[n1].coord_orth(); const clipper::Coord_orth ca1 = children[a1].coord_orth(); const clipper::Coord_orth cc1 = children[c1].coord_orth(); double uiso = children[c1].u_iso(); double occ = children[c1].occupancy(); // delete any existing O int o1 = lookup( " O ", MM::ANY ); if ( o1 >= 0 ) children.erase( children.begin()+o1 ); MAtom atm = MAtom::null(); atm.set_id( " O " ); atm.set_element( "O" ); // length 1.24 angle 2.09 atm.set_coord_orth( clipper::Coord_orth( cn1, ca1, cc1, 1.24, 2.09, -0.58 ) ); atm.set_occupancy( occ ); atm.set_u_iso( uiso ); insert( atm ); } // internal function for fast lookup in rotamer lib int MMonomer::rotamer_find( String res, int rota, TYPE t ) { int rotamer_data_size; if ( t == Dunbrack ) rotamer_data_size = data::rotamer_data_dunbrack_size; else rotamer_data_size = data::rotamer_data_richardson_size; const data::Rotamer_data* rotamer_data; if ( t == Dunbrack ) rotamer_data = data::rotamer_data_dunbrack; else rotamer_data = data::rotamer_data_richardson; if ( res.length() < 3 ) return 0; int p1 = -1; int p2 = rotamer_data_size - 1; while ( p2 - p1 > 1 ) { int p = ( p1 + p2 ) / 2; int s = strncmp( res.c_str(), rotamer_data[p].resname, 3 ); if ( s < 0 || ( s == 0 && rota <= rotamer_data[p].rota ) ) p2 = p; else p1 = p; } if ( strncmp( res.c_str(), rotamer_data[p2].resname, 3 ) == 0 && rota == rotamer_data[p2].rota ) return p2; return -1; } /*! \return The number of stored rotamers for this residue type. 0 if unknown. */ int MMonomer::protein_sidechain_number_of_rotamers( TYPE t ) const { const data::Rotamer_data* rotamer_data; if ( t == Dunbrack ) rotamer_data = data::rotamer_data_dunbrack; else rotamer_data = data::rotamer_data_richardson; int r = rotamer_find( type(), 0, t ); if ( r < 0 ) return 0; return rotamer_data[r].num_rota; } /*! \param n The number of the rotamer required. \return The frequency of the given rotamer. */ ftype MMonomer::protein_sidechain_build_rotamer( const int& n, TYPE t ) { const data::Rotamer_data* rotamer_data; if ( t == Dunbrack ) rotamer_data = data::rotamer_data_dunbrack; else rotamer_data = data::rotamer_data_richardson; int na = lookup( " CA ", MM::ANY ); int nc = lookup( " C ", MM::ANY ); int nn = lookup( " N ", MM::ANY ); if ( na < 0 || nc < 0 || nn < 0 ) return 0.0; clipper::Coord_orth ca = children[na].coord_orth(); clipper::Coord_orth c1 = children[nc].coord_orth() - ca; clipper::Coord_orth c2 = children[nn].coord_orth() - ca; double uiso = children[na].u_iso(); double occ = children[na].occupancy(); // strip old side chain for ( int i = children.size()-1; i >= 0; i-- ) if ( children[i].name() != " CA " && children[i].name() != " N " && children[i].name() != " C " && children[i].name() != " O " ) children.erase( children.begin()+i ); // get rotamer int r = rotamer_find( type(), n, t ); if ( r < 0 ) return 0.0; if ( n >= rotamer_data[r].num_rota ) return -1.0; // get rtop from standard orientation const clipper::Vec3<> v1( (c1.unit()+c2.unit()).unit() ); const clipper::Vec3<> v2( clipper::Vec3<>::cross(c1,c2).unit() ); const clipper::Vec3<> v3( clipper::Vec3<>::cross(v1,v2).unit() ); const clipper::Mat33<> mr( v1[0], v2[0], v3[0], v1[1], v2[1], v3[1], v1[2], v2[2], v3[2] ); clipper::RTop_orth rtop( mr, ca ); // add new atoms MAtom atm = MAtom::null(); for ( int dr = 0; dr < rotamer_data[r].num_atom; dr++ ) { int i = r + dr; String name = rotamer_data[i].atomname; atm.set_id( name ); name = name.substr( 0, 2 ); name = name.trim(); atm.set_element( name ); atm.set_coord_orth( rtop * Coord_orth( rotamer_data[i].x, rotamer_data[i].y, rotamer_data[i].z ) ); atm.set_occupancy( occ ); atm.set_u_iso( uiso ); insert( atm ); } return rotamer_data[r].rota_prob; } /*! Test if the C of residue 1 is bonded to the N of residue 2, within the distance r. \param r1 The first residue. \param r2 The second residue. \param r The maximum allowed bond length. \return true if N and C are present and bonded. */ bool MMonomer::protein_peptide_bond( const MMonomer& m1, const MMonomer& m2, ftype r ) { int c1 = m1.lookup( " C ", MM::ANY ); int n2 = m2.lookup( " N ", MM::ANY ); if ( c1 >= 0 && n2 >= 0 ) if ( ( m1[c1].coord_orth() - m2[n2].coord_orth() ).lengthsq() < r*r ) return true; return false; } /*! Return the Ramachadran angle in radians on -pi...pi. To check the result, see clipper::Util::is_nan() \param r1 The first residue. \param r2 The second residue. \return The torsion angle in radians, or NaN if atoms are missing. */ double MMonomer::protein_ramachandran_phi( const MMonomer& m1, const MMonomer& m2 ) { ftype result = clipper::Util::nan(); int index_cx = m1.lookup( " C ", clipper::MM::ANY ); int index_n = m2.lookup( " N ", clipper::MM::ANY ); int index_ca = m2.lookup( " CA ", clipper::MM::ANY ); int index_c = m2.lookup( " C ", clipper::MM::ANY ); // if we have all three atoms, then add residue if ( index_cx >= 0 && index_ca >= 0 && index_c >= 0 && index_n >= 0 ) { Coord_orth coord_cx = m1[index_cx].coord_orth(); Coord_orth coord_n = m2[index_n ].coord_orth(); Coord_orth coord_ca = m2[index_ca].coord_orth(); Coord_orth coord_c = m2[index_c ].coord_orth(); // ramachandran calc result = Coord_orth::torsion( coord_cx, coord_n, coord_ca, coord_c ); } return result; } /*! Return the Ramachadran angle in radians on -pi...pi. To check the result, see clipper::Util::is_nan() \param r1 The first residue. \param r2 The second residue. \return The torsion angle in radians, or NaN if atoms are missing. */ double MMonomer::protein_ramachandran_psi( const MMonomer& m1, const MMonomer& m2 ) { ftype result = clipper::Util::nan(); int index_n = m1.lookup( " N ", clipper::MM::ANY ); int index_ca = m1.lookup( " CA ", clipper::MM::ANY ); int index_c = m1.lookup( " C ", clipper::MM::ANY ); int index_nx = m2.lookup( " N ", clipper::MM::ANY ); // if we have all three atoms, then add residue if ( index_ca >= 0 && index_c >= 0 && index_n >= 0 && index_nx >= 0 ) { Coord_orth coord_n = m1[index_n ].coord_orth(); Coord_orth coord_ca = m1[index_ca].coord_orth(); Coord_orth coord_c = m1[index_c ].coord_orth(); Coord_orth coord_nx = m2[index_nx].coord_orth(); // ramachandran calc result = Coord_orth::torsion( coord_n, coord_ca, coord_c, coord_nx ); } return result; } } // namespace clipper clipper/clipper/minimol/minimol.h000644 000765 000000 00000036033 11766652736 017350 0ustar00ccbwheel000000 000000 /*! \file minimol.h Header file for atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MINIMOL #define CLIPPER_MINIMOL #include "../core/coords.h" #include "minimol_data.h" namespace clipper { // Forward definitions class MAtomIndex; class MAtomIndexSymmetry; //! dummy namespace to hold search modes namespace MM { enum MODE { UNIQUE, ANY }; enum COPY { COPY_NONE, COPY_M, COPY_P, COPY_MP, COPY_C, COPY_MC, COPY_PC, COPY_MPC, MEMBERS=COPY_M, PROPERTIES=COPY_P, CHILDREN=COPY_C }; } //! MiniMol atom object /*! The MiniMol atom is derived from the basic clipper::Atom, with the addition of an 'id', which is a unique identifier within a monomer in accordance with the mmCIF definition. In addition, it is a clipper::PropertyManager, which means you can add labelled properties of any type to the object. These may be simple strings, or complex objects such as maps, function objects, or whatever. The most commonly used properties are: - "CID" The original CID of this atom in an MMDB heirarchy. The id() is the unique key which identifies an atom. */ class MAtom : public Atom, public PropertyManager { public: MAtom() {} //!< null constructor MAtom( const clipper::Atom& atom ); //!< constructor: from clipper::Atom //! get atom ID, e.g. " N ", " CA ", " CG1", " CA :A" const String& id() const { return id_; } void set_id( const String& s ); //!< set atom ID //! get atom name, i.e. the ID, omitting any alternate conformation code String name() const { return id_.substr(0,4); } void set_name( const String s, const String altconf="" ); //!< set full id //-- const String& element() const; //!< get element e.g. H, C, Zn2+ //-- const Coord_orth& coord_orth() const; //!< get orth coordinate //-- const ftype& occupancy() const; //!< get occupancy //-- const ftype& u_iso() const; //!< get isotropic U //-- const U_aniso_orth& u_aniso_orth() const; //!< get anisotropic U //-- void set_element( const String& s ); //!< set element //-- void set_coord_orth( const Coord_orth& s ); //!< set coord_orth //-- void set_occupancy( const ftype& s ); //!< set occupancy //-- void set_u_iso( const ftype& s ); //!< set u_iso //-- void set_u_aniso_orth( const U_aniso_orth& s ); //!< set u_aniso //-- void transform( const RTop_orth rt ); //!< apply transform to object const Atom& atom() const { return *this; } //!< explicitly get atom Atom& atom() { return *this; } //!< explicitly set atom //! configureable copy function MAtom& copy( const MAtom& other, const MM::COPY& mode ); static String id_tidy( const String& id ); //!< convert ID to std format static bool id_match( const String& id1, const String& id2, const MM::MODE& mode ); //!< convert ID to std format private: String id_; }; //! MiniMol monomer (e.g. residue) object /*! The MiniMol monomer object contains a list of clipper::MAtom. It has two properties: a sequence number and a type. The sequence number need not reflect the order in which the monomers are stored in a polymer. MResidue is an alias for MMonomer. In addition, it is a clipper::PropertyManager, which means you can add labelled properties of any type to the object. These may be simple strings, or complex objects such as maps, function objects, or whatever. The most commonly used properties are: - "CID" The original CID of this atom in an MMDB heirarchy. The id() is the unique key which identifies a monomer. */ class MMonomer : public PropertyManager { public: const String& id() const { return id_; } //!< get monomer ID void set_id( const String& s ); //!< set monomer ID const String& type() const { return type_; } //!< get monomer type void set_type( const String& s ); //!< set monomer type, e.g. LYS, VAL, G int seqnum() const { return id_.i(); } //!< get monomer seq number void set_seqnum( const int s, const String inscode="" ); //!< set full id // the following methods are similar for all levels of the hierarchy Atom_list atom_list() const; //!< return list of contained atoms void transform( const RTop_orth rt ); //!< apply transformation to object //! number of atoms in monomer int size() const { return children.size(); } //! get atom const MAtom& operator[] ( const int& i ) const { return children[i]; } //! set atom MAtom& operator[] ( const int& i ) { return children[i]; } //! get atom by id const MAtom& find( const String& n, const MM::MODE mode=MM::UNIQUE ) const; //! set atom by id MAtom& find( const String& n, const MM::MODE mode=MM::UNIQUE ); //! create selection MMonomer select( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! get child indices matching a selection criteria std::vector select_index( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! lookup atom by id int lookup( const String& str, const MM::MODE& mode ) const; void insert( const MAtom& add, int pos=-1 ); //!< add atom //! and operator friend MMonomer operator& ( const MMonomer& m1, const MMonomer& m2 ); //! or operator friend MMonomer operator| ( const MMonomer& m1, const MMonomer& m2 ); //! configureable copy function MMonomer& copy( const MMonomer& other, const MM::COPY& mode ); static String id_tidy( const String& id ); //!< convert ID to std format static bool id_match( const String& id1, const String& id2, const MM::MODE& mode ); //!< convert ID to std format //! Rotamer library type enum TYPE { Default, Dunbrack, Richardson }; //! UTILITY: Build carbonyl oxygen, given next residue in chain void protein_mainchain_build_carbonyl_oxygen( const MMonomer& next ); //! UTILITY: Build carbonyl oxygen, without next residue in chain void protein_mainchain_build_carbonyl_oxygen(); //! UTILITY: get number of rotamers for protein sidechain int protein_sidechain_number_of_rotamers( TYPE t = default_type_ ) const; int protein_sidechain_number_of_rotomers() const { return protein_sidechain_number_of_rotamers(); } //! UTILITY: build numbered rotamer for protein sidechain ftype protein_sidechain_build_rotamer( const int& n, TYPE t = default_type_ ); ftype protein_sidechain_build_rotomer( const int& n ) { return protein_sidechain_build_rotamer( n ); } //! UTILITY: test if two peptide are adjacent static bool protein_peptide_bond( const MMonomer& m1, const MMonomer& m2, ftype r = 1.5 ); //! UTILITY: return Ramachandran phi, or NaN if atoms missing static double protein_ramachandran_phi( const MMonomer& m1, const MMonomer& m2 ); //! UTILITY: return Ramachandran psi, or NaN if atoms missing static double protein_ramachandran_psi( const MMonomer& m1, const MMonomer& m2 ); static TYPE& default_type() { return default_type_; } private: typedef MAtom CHILDTYPE; std::vector children; String id_, type_; static TYPE default_type_; static int rotamer_find( String res, int rota, TYPE t ); }; //! MiniMol polymer (e.g. chain) object /*! The MiniMol polymer object has one property: an identifying name. It contains a list of clipper::MMonomer. In addition, it is a clipper::PropertyManager, which means you can add labelled properties of any type to the object. These may be simple strings, or complex objects such as maps, function objects, or whatever. The most commonly used properties are: - "CID" The original CID of this atom in an MMDB heirarchy. The id() is the unique key which identifies a polymer. */ class MPolymer : public PropertyManager { public: const String& id() const { return id_; } //!< get polymer ID void set_id( const String& s ); //!< set polymer ID // the following methods are similar for all levels of the hierarchy Atom_list atom_list() const; //!< return list of contained atoms void transform( const RTop_orth rt ); //!< apply transformation to object //! number of monomers in polymer int size() const { return children.size(); } //! get monomer const MMonomer& operator[] ( const int& i ) const { return children[i]; } //! set monomer MMonomer& operator[] ( const int& i ) { return children[i]; } //! get monomer by id const MMonomer& find( const String& n, const MM::MODE mode=MM::UNIQUE ) const; //! set monomer by id MMonomer& find( const String& n, const MM::MODE mode=MM::UNIQUE ); //! create selection MPolymer select( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! get child indices matching a selection criteria std::vector select_index( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! lookup monomer by id int lookup( const String& str, const MM::MODE& mode ) const; void insert( const MMonomer& add, int pos=-1 ); //!< add monomer //! and operator friend MPolymer operator& ( const MPolymer& m1, const MPolymer& m2 ); //! or operator friend MPolymer operator| ( const MPolymer& m1, const MPolymer& m2 ); //! configureable copy function MPolymer& copy( const MPolymer& other, const MM::COPY& mode ); static String id_tidy( const String& id ); //!< convert ID to std format static bool id_match( const String& id1, const String& id2, const MM::MODE& mode ); //!< convert ID to std format private: typedef MMonomer CHILDTYPE; std::vector children; String id_; }; //! MiniMol model object /*! The MiniMol model object constains a list of clipper::MPolymer. In addition, it is a clipper::PropertyManager, which means you can add labelled properties of any type to the object. These may be simple strings, or complex objects such as maps, function objects, or whatever. The most commonly used properties are: - "CID" The original CID of this atom in an MMDB heirarchy. */ class MModel : public PropertyManager { public: // the following methods are similar for all levels of the hierarchy Atom_list atom_list() const; //!< return list of contained atoms void transform( const RTop_orth rt ); //!< apply transformation to object //! number of polymers in model int size() const { return children.size(); } //! get polymer const MPolymer& operator[] ( const int& i ) const { return children[i]; } //! set polymer MPolymer& operator[] ( const int& i ) { return children[i]; } //! get polymer by id const MPolymer& find( const String& n, const MM::MODE mode=MM::UNIQUE ) const; //! set polymer by id MPolymer& find( const String& n, const MM::MODE mode=MM::UNIQUE ); //! create selection MModel select( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! get child indices matching a selection criteria std::vector select_index( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; //! lookup polymer by id int lookup( const String& str, const MM::MODE& mode ) const; void insert( const MPolymer& add, int pos=-1 ); //!< add polymer //! and operator friend MModel operator& ( const MModel& m1, const MModel& m2 ); //! or operator friend MModel operator| ( const MModel& m1, const MModel& m2 ); //! configureable copy function MModel& copy( const MModel& other, const MM::COPY& mode ); //! Return atom by MAtomIndex const MAtom& atom( const MAtomIndex& index ) const; //! Return atom by MAtomIndex MAtom& atom( const MAtomIndex& index ); //! Select and return MAtomIndex values std::vector select_atom_index( const String& sel, const MM::MODE mode=MM::UNIQUE ) const; private: typedef MPolymer CHILDTYPE; std::vector children; }; //! MiniMol lightweight coordinate model object /*! A MiniMol object is a model (clipper::MModel) embedded in a crystal frame, i.e. with additional spacegroup and cell information. The design of this object was inspired by and contributed to by Paul Emsley. */ class MiniMol : public MModel { public: enum MODE { UNIQUE, ANY }; //!< mode to use when matching IDs //! null constructor MiniMol(); //! constructor: from spacegroup and cell MiniMol( const Spacegroup& spacegroup, const Cell& cell ); //! initialiser: from spacegroup and cell void init( const Spacegroup& spacegroup, const Cell& cell ); //! get the cell const Cell& cell() const { return cell_; } //! get the spacegroup const Spacegroup& spacegroup() const { return spacegroup_; } const MModel& model() const { return *this; } //!< explicitly get model MModel& model() { return *this; } //!< explicitly set model //! Return symmetry atom by MAtomIndexSymmetry MAtom symmetry_atom( const MAtomIndexSymmetry& index ); bool is_null() const; //!< test for null model private: Spacegroup spacegroup_; Cell cell_; }; //! MResidue: an alternative name for an MMonomer typedef MMonomer MResidue; //! MChain: an alternative name for an MPolymer typedef MPolymer MChain; } // namespace clipper #endif clipper/clipper/minimol/minimol_data.cpp000644 000765 000000 00000237724 11766652736 020706 0ustar00ccbwheel000000 000000 /* minimol.cpp: atomic model data */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "minimol_data.h" namespace clipper { namespace data { Rotamer_data rotamer_data_dunbrack[] = { {"ALA", 1, 0, 1.0000, 1," CB ",-0.940,-1.196, 0.000}, {"ARG",16, 0, 0.1099, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",16, 0, 0.1099, 7," CG ",-2.017,-1.162,-1.063}, {"ARG",16, 0, 0.1099, 7," CD ",-2.937,-2.372,-1.071}, {"ARG",16, 0, 0.1099, 7," NE ",-3.939,-2.292,-2.130}, {"ARG",16, 0, 0.1099, 7," CZ ",-4.817,-3.248,-2.399}, {"ARG",16, 0, 0.1099, 7," NH1",-4.823,-4.365,-1.684}, {"ARG",16, 0, 0.1099, 7," NH2",-5.693,-3.090,-3.382}, {"ARG",16, 1, 0.0666, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",16, 1, 0.0666, 7," CG ",-2.007,-1.170,-1.074}, {"ARG",16, 1, 0.0666, 7," CD ",-2.932,-2.375,-1.075}, {"ARG",16, 1, 0.0666, 7," NE ",-2.238,-3.599,-1.465}, {"ARG",16, 1, 0.0666, 7," CZ ",-2.778,-4.809,-1.423}, {"ARG",16, 1, 0.0666, 7," NH1",-4.029,-4.965,-1.009}, {"ARG",16, 1, 0.0666, 7," NH2",-2.072,-5.867,-1.796}, {"ARG",16, 2, 0.0611, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",16, 2, 0.0611, 7," CG ",-2.002,-1.174,-1.079}, {"ARG",16, 2, 0.0611, 7," CD ",-2.913,-2.390,-1.095}, {"ARG",16, 2, 0.0611, 7," NE ",-3.735,-2.475, 0.109}, {"ARG",16, 2, 0.0611, 7," CZ ",-4.472,-3.527, 0.436}, {"ARG",16, 2, 0.0611, 7," NH1",-4.492,-4.595,-0.351}, {"ARG",16, 2, 0.0611, 7," NH2",-5.190,-3.517, 1.550}, {"ARG",16, 3, 0.0602, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",16, 3, 0.0602, 7," CG ",-2.023,-1.158,-1.057}, {"ARG",16, 3, 0.0602, 7," CD ",-2.960,-2.353,-1.046}, {"ARG",16, 3, 0.0602, 7," NE ",-3.928,-2.302,-2.138}, {"ARG",16, 3, 0.0602, 7," CZ ",-5.057,-1.608,-2.102}, {"ARG",16, 3, 0.0602, 7," NH1",-5.367,-0.899,-1.025}, {"ARG",16, 3, 0.0602, 7," NH2",-5.879,-1.619,-3.142}, {"ARG",16, 4, 0.0546, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 4, 0.0546, 7," CG ",-1.888,-1.249, 1.194}, {"ARG",16, 4, 0.0546, 7," CD ",-2.880,-2.399, 1.157}, {"ARG",16, 4, 0.0546, 7," NE ",-3.750,-2.411, 2.330}, {"ARG",16, 4, 0.0546, 7," CZ ",-4.694,-3.315, 2.549}, {"ARG",16, 4, 0.0546, 7," NH1",-4.895,-4.292, 1.673}, {"ARG",16, 4, 0.0546, 7," NH2",-5.439,-3.249, 3.644}, {"ARG",16, 5, 0.0534, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 5, 0.0534, 7," CG ",-2.028,-1.154,-1.052}, {"ARG",16, 5, 0.0534, 7," CD ",-3.091,-2.230,-0.905}, {"ARG",16, 5, 0.0534, 7," NE ",-2.543,-3.570,-1.094}, {"ARG",16, 5, 0.0534, 7," CZ ",-2.396,-4.156,-2.274}, {"ARG",16, 5, 0.0534, 7," NH1",-2.754,-3.520,-3.382}, {"ARG",16, 5, 0.0534, 7," NH2",-1.890,-5.380,-2.352}, {"ARG",16, 6, 0.0480, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 6, 0.0480, 7," CG ",-2.006,-1.171,-1.075}, {"ARG",16, 6, 0.0480, 7," CD ",-2.934,-2.374,-1.073}, {"ARG",16, 6, 0.0480, 7," NE ",-3.958,-2.278,-2.109}, {"ARG",16, 6, 0.0480, 7," CZ ",-3.794,-2.687,-3.359}, {"ARG",16, 6, 0.0480, 7," NH1",-2.642,-3.227,-3.737}, {"ARG",16, 6, 0.0480, 7," NH2",-4.780,-2.560,-4.237}, {"ARG",16, 7, 0.0392, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 7, 0.0392, 7," CG ",-1.995,-1.180,-1.086}, {"ARG",16, 7, 0.0392, 7," CD ",-2.920,-2.385,-1.086}, {"ARG",16, 7, 0.0392, 7," NE ",-3.759,-2.432, 0.108}, {"ARG",16, 7, 0.0392, 7," CZ ",-4.905,-1.779, 0.241}, {"ARG",16, 7, 0.0392, 7," NH1",-5.358,-1.023,-0.751}, {"ARG",16, 7, 0.0392, 7," NH2",-5.603,-1.879, 1.364}, {"ARG",16, 8, 0.0367, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 8, 0.0367, 7," CG ",-1.933,-1.214, 1.158}, {"ARG",16, 8, 0.0367, 7," CD ",-2.916,-2.372, 1.123}, {"ARG",16, 8, 0.0367, 7," NE ",-2.260,-3.655, 1.362}, {"ARG",16, 8, 0.0367, 7," CZ ",-2.830,-4.833, 1.158}, {"ARG",16, 8, 0.0367, 7," NH1",-4.075,-4.900, 0.704}, {"ARG",16, 8, 0.0367, 7," NH2",-2.158,-5.950, 1.404}, {"ARG",16, 9, 0.0321, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16, 9, 0.0321, 7," CG ",-1.913,-1.230, 1.175}, {"ARG",16, 9, 0.0321, 7," CD ",-2.850,-2.425, 1.179}, {"ARG",16, 9, 0.0321, 7," NE ",-3.754,-2.417, 0.032}, {"ARG",16, 9, 0.0321, 7," CZ ",-4.468,-3.462,-0.361}, {"ARG",16, 9, 0.0321, 7," NH1",-4.391,-4.608, 0.301}, {"ARG",16, 9, 0.0321, 7," NH2",-5.265,-3.364,-1.417}, {"ARG",16,10, 0.0319, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,10, 0.0319, 7," CG ",-1.878,-1.256, 1.202}, {"ARG",16,10, 0.0319, 7," CD ",-2.868,-2.409, 1.168}, {"ARG",16,10, 0.0319, 7," NE ",-3.780,-2.383, 2.307}, {"ARG",16,10, 0.0319, 7," CZ ",-3.507,-2.909, 3.493}, {"ARG",16,10, 0.0319, 7," NH1",-2.341,-3.505, 3.703}, {"ARG",16,10, 0.0319, 7," NH2",-4.397,-2.839, 4.473}, {"ARG",16,11, 0.0308, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,11, 0.0308, 7," CG ",-1.882,-1.254, 1.199}, {"ARG",16,11, 0.0308, 7," CD ",-2.837,-2.435, 1.190}, {"ARG",16,11, 0.0308, 7," NE ",-2.135,-3.709, 1.314}, {"ARG",16,11, 0.0308, 7," CZ ",-1.706,-4.216, 2.461}, {"ARG",16,11, 0.0308, 7," NH1",-1.909,-3.558, 3.596}, {"ARG",16,11, 0.0308, 7," NH2",-1.075,-5.382, 2.480}, {"ARG",16,12, 0.0292, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,12, 0.0292, 7," CG ",-1.909,-1.232, 1.178}, {"ARG",16,12, 0.0292, 7," CD ",-2.849,-2.427, 1.181}, {"ARG",16,12, 0.0292, 7," NE ",-3.759,-2.411, 0.039}, {"ARG",16,12, 0.0292, 7," CZ ",-4.885,-1.715,-0.007}, {"ARG",16,12, 0.0292, 7," NH1",-5.248,-0.968, 1.027}, {"ARG",16,12, 0.0292, 7," NH2",-5.653,-1.760,-1.087}, {"ARG",16,13, 0.0283, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,13, 0.0283, 7," CG ",-1.941,-1.222,-1.135}, {"ARG",16,13, 0.0283, 7," CD ",-3.052,-0.194,-1.000}, {"ARG",16,13, 0.0283, 7," NE ",-4.014,-0.279,-2.095}, {"ARG",16,13, 0.0283, 7," CZ ",-5.054, 0.530,-2.238}, {"ARG",16,13, 0.0283, 7," NH1",-5.272, 1.496,-1.355}, {"ARG",16,13, 0.0283, 7," NH2",-5.879, 0.379,-3.265}, {"ARG",16,14, 0.0252, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,14, 0.0252, 7," CG ",-1.890,-1.247, 1.193}, {"ARG",16,14, 0.0252, 7," CD ",-2.861,-2.415, 1.171}, {"ARG",16,14, 0.0252, 7," NE ",-3.733,-2.425, 2.343}, {"ARG",16,14, 0.0252, 7," CZ ",-4.864,-1.740, 2.436}, {"ARG",16,14, 0.0252, 7," NH1",-5.270,-0.985, 1.424}, {"ARG",16,14, 0.0252, 7," NH2",-5.594,-1.808, 3.541}, {"ARG",16,15, 0.0237, 7," CB ",-0.939,-1.208, 0.008}, {"ARG",16,15, 0.0237, 7," CG ",-1.949,-1.216,-1.129}, {"ARG",16,15, 0.0237, 7," CD ",-3.023,-0.147,-1.012}, {"ARG",16,15, 0.0237, 7," NE ",-4.031,-0.266,-2.062}, {"ARG",16,15, 0.0237, 7," CZ ",-3.928, 0.291,-3.260}, {"ARG",16,15, 0.0237, 7," NH1",-2.856, 1.009,-3.570}, {"ARG",16,15, 0.0237, 7," NH2",-4.894, 0.131,-4.154}, {"ASN",12, 0, 0.2820, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 0, 0.2820, 4," CG ",-2.060,-1.067,-1.020}, {"ASN",12, 0, 0.2820, 4," OD1",-2.402, 0.037,-1.445}, {"ASN",12, 0, 0.2820, 4," ND2",-2.628,-2.197,-1.425}, {"ASN",12, 1, 0.1860, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 1, 0.1860, 4," CG ",-1.992,-1.122,-1.095}, {"ASN",12, 1, 0.1860, 4," OD1",-2.829,-0.219,-1.113}, {"ASN",12, 1, 0.1860, 4," ND2",-1.944,-2.073,-2.020}, {"ASN",12, 2, 0.0984, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 2, 0.0984, 4," CG ",-1.993,-1.108, 1.105}, {"ASN",12, 2, 0.0984, 4," OD1",-2.320,-0.019, 1.579}, {"ASN",12, 2, 0.0984, 4," ND2",-2.519,-2.255, 1.516}, {"ASN",12, 3, 0.0714, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 3, 0.0714, 4," CG ",-1.970,-1.126, 1.128}, {"ASN",12, 3, 0.0714, 4," OD1",-1.774,-0.416, 2.115}, {"ASN",12, 3, 0.0714, 4," ND2",-3.065,-1.862, 0.980}, {"ASN",12, 4, 0.0705, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 4, 0.0705, 4," CG ",-0.220,-2.524, 0.066}, {"ASN",12, 4, 0.0705, 4," OD1", 1.008,-2.565, 0.131}, {"ASN",12, 4, 0.0705, 4," ND2",-0.974,-3.616, 0.045}, {"ASN",12, 5, 0.0549, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 5, 0.0549, 4," CG ",-1.953,-1.139, 1.143}, {"ASN",12, 5, 0.0549, 4," OD1",-2.749,-0.204, 1.238}, {"ASN",12, 5, 0.0549, 4," ND2",-1.918,-2.141, 2.014}, {"ASN",12, 6, 0.0432, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 6, 0.0432, 4," CG ",-1.928,-1.159, 1.166}, {"ASN",12, 6, 0.0432, 4," OD1",-1.534,-1.274, 2.327}, {"ASN",12, 6, 0.0432, 4," ND2",-3.209,-0.996, 0.857}, {"ASN",12, 7, 0.0416, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 7, 0.0416, 4," CG ",-1.985,-1.128,-1.102}, {"ASN",12, 7, 0.0416, 4," OD1",-1.811,-1.724,-2.165}, {"ASN",12, 7, 0.0416, 4," ND2",-3.067,-0.398,-0.857}, {"ASN",12, 8, 0.0359, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 8, 0.0359, 4," CG ",-0.221,-2.524,-0.046}, {"ASN",12, 8, 0.0359, 4," OD1", 0.618,-2.818, 0.806}, {"ASN",12, 8, 0.0359, 4," ND2",-0.536,-3.334,-1.049}, {"ASN",12, 9, 0.0309, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12, 9, 0.0309, 4," CG ",-1.888,-1.191, 1.200}, {"ASN",12, 9, 0.0309, 4," OD1",-1.820,-2.068, 2.060}, {"ASN",12, 9, 0.0309, 4," ND2",-2.767,-0.198, 1.257}, {"ASN",12,10, 0.0304, 4," CB ",-0.952,-1.197, 0.006}, {"ASN",12,10, 0.0304, 4," CG ",-1.977,-1.134,-1.109}, {"ASN",12,10, 0.0304, 4," OD1",-2.296,-2.147,-1.732}, 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{"MSE",12, 8, 0.0332, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 8, 0.0332, 4," CG ",-1.944,-1.220,-1.134}, {"MSE",12, 8, 0.0332, 4,"SE ",-3.098, 0.162,-1.062}, {"MSE",12, 8, 0.0332, 4," CE ",-3.940,-0.017,-2.633}, {"MSE",12, 9, 0.0311, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 9, 0.0311, 4," CG ",-1.991,-1.182,-1.090}, {"MSE",12, 9, 0.0311, 4,"SE ",-3.156, 0.181,-0.909}, {"MSE",12, 9, 0.0311, 4," CE ",-2.486, 1.358,-2.081}, {"MSE",12,10, 0.0253, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12,10, 0.0253, 4," CG ",-0.230,-2.548, 0.076}, {"MSE",12,10, 0.0253, 4,"SE ",-1.371,-3.942, 0.034}, {"MSE",12,10, 0.0253, 4," CE ",-1.808,-3.970,-1.703}, {"MSE",12,11, 0.0244, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12,11, 0.0244, 4," CG ",-0.229,-2.549, 0.052}, {"MSE",12,11, 0.0244, 4,"SE ",-1.373,-3.941, 0.086}, {"MSE",12,11, 0.0244, 4," CE ",-2.024,-3.805, 1.749}, {"PHE", 4, 0, 0.4708, 7," CB ",-0.907,-1.229, 0.003}, {"PHE", 4, 0, 0.4708, 7," CG ",-1.956,-1.198,-1.072}, {"PHE", 4, 0, 0.4708, 7," CD1",-3.131,-0.489,-0.893}, {"PHE", 4, 0, 0.4708, 7," CD2",-1.766,-1.879,-2.263}, {"PHE", 4, 0, 0.4708, 7," CE1",-4.096,-0.458,-1.880}, {"PHE", 4, 0, 0.4708, 7," CE2",-2.728,-1.853,-3.253}, {"PHE", 4, 0, 0.4708, 7," CZ ",-3.895,-1.141,-3.063}, {"PHE", 4, 1, 0.3171, 7," CB ",-0.907,-1.229, 0.003}, {"PHE", 4, 1, 0.3171, 7," CG ",-1.813,-1.306, 1.199}, {"PHE", 4, 1, 0.3171, 7," CD1",-2.953,-0.524, 1.274}, {"PHE", 4, 1, 0.3171, 7," CD2",-1.525,-2.163, 2.248}, {"PHE", 4, 1, 0.3171, 7," CE1",-3.788,-0.595, 2.372}, {"PHE", 4, 1, 0.3171, 7," CE2",-2.355,-2.237, 3.350}, {"PHE", 4, 1, 0.3171, 7," CZ ",-3.490,-1.452, 3.412}, {"PHE", 4, 2, 0.1106, 7," CB ",-0.907,-1.229, 0.003}, {"PHE", 4, 2, 0.1106, 7," CG ",-0.174,-2.540, 0.036}, {"PHE", 4, 2, 0.1106, 7," CD1", 0.201,-3.170,-1.139}, {"PHE", 4, 2, 0.1106, 7," CD2", 0.143,-3.141, 1.242}, {"PHE", 4, 2, 0.1106, 7," CE1", 0.876,-4.374,-1.111}, {"PHE", 4, 2, 0.1106, 7," CE2", 0.817,-4.347, 1.276}, {"PHE", 4, 2, 0.1106, 7," CZ ", 1.185,-4.965, 0.098}, {"PHE", 4, 3, 0.0817, 7," CB ",-0.907,-1.229, 0.003}, {"PHE", 4, 3, 0.0817, 7," CG ",-1.976,-1.184,-1.052}, {"PHE", 4, 3, 0.0817, 7," CD1",-2.277,-0.000,-1.703}, {"PHE", 4, 3, 0.0817, 7," CD2",-2.678,-2.328,-1.393}, {"PHE", 4, 3, 0.0817, 7," CE1",-3.258, 0.042,-2.674}, {"PHE", 4, 3, 0.0817, 7," CE2",-3.661,-2.291,-2.363}, {"PHE", 4, 3, 0.0817, 7," CZ ",-3.952,-1.104,-3.006}, {"PRO", 2, 0, 0.5072, 3," CB ",-0.784,-1.311,-0.107}, {"PRO", 2, 0, 0.5072, 3," CG ", 0.081,-2.204,-0.926}, {"PRO", 2, 0, 0.5072, 3," CD ", 0.755,-1.306,-1.916}, {"PRO", 2, 1, 0.4928, 3," CB ",-0.784,-1.311,-0.107}, {"PRO", 2, 1, 0.4928, 3," CG ",-0.832,-1.606,-1.565}, {"PRO", 2, 1, 0.4928, 3," CD ",-0.930,-0.272,-2.238}, {"SER", 3, 0, 0.4707, 2," CB ",-0.941,-1.207, 0.008}, {"SER", 3, 0, 0.4707, 2," OG ",-0.212,-2.419, 0.096}, {"SER", 3, 1, 0.2938, 2," CB ",-0.941,-1.207, 0.008}, {"SER", 3, 1, 0.2938, 2," OG ",-1.863,-1.139,-1.066}, {"SER", 3, 2, 0.2354, 2," CB ",-0.941,-1.207, 0.008}, {"SER", 3, 2, 0.2354, 2," OG ",-1.729,-1.229, 1.186}, {"THR", 3, 0, 0.4886, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 0, 0.4886, 3," OG1",-0.177,-2.423,-0.002}, {"THR", 3, 0, 0.4886, 3," CG2",-1.731,-1.289,-1.292}, {"THR", 3, 1, 0.4364, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 1, 0.4364, 3," OG1",-1.810,-1.160,-1.133}, {"THR", 3, 1, 0.4364, 3," CG2",-1.910,-1.133, 1.182}, {"THR", 3, 2, 0.0751, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 2, 0.0751, 3," OG1",-1.849,-1.114, 1.115}, {"THR", 3, 2, 0.0751, 3," CG2",-0.173,-2.491, 0.303}, {"TRP", 8, 0, 0.3081,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 0, 0.3081,10," CG ",-1.992,-1.157,-1.056}, {"TRP", 8, 0, 0.3081,10," CD1",-1.984,-1.813,-2.254}, {"TRP", 8, 0, 0.3081,10," CD2",-3.212,-0.408,-1.020}, {"TRP", 8, 0, 0.3081,10," NE1",-3.121,-1.516,-2.964}, {"TRP", 8, 0, 0.3081,10," CE2",-3.893,-0.656,-2.229}, {"TRP", 8, 0, 0.3081,10," CE3",-3.801, 0.453,-0.088}, {"TRP", 8, 0, 0.3081,10," CZ2",-5.126,-0.079,-2.526}, {"TRP", 8, 0, 0.3081,10," CZ3",-5.025, 1.025,-0.385}, {"TRP", 8, 0, 0.3081,10," CH2",-5.673, 0.756,-1.594}, {"TRP", 8, 1, 0.1621,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 1, 0.1621,10," CG ",-1.862,-1.242, 1.188}, {"TRP", 8, 1, 0.1621,10," CD1",-1.767,-2.050, 2.285}, {"TRP", 8, 1, 0.1621,10," CD2",-3.024,-0.430, 1.390}, {"TRP", 8, 1, 0.1621,10," NE1",-2.798,-1.792, 3.154}, {"TRP", 8, 1, 0.1621,10," CE2",-3.584,-0.800, 2.630}, {"TRP", 8, 1, 0.1621,10," CE3",-3.654, 0.576, 0.648}, {"TRP", 8, 1, 0.1621,10," CZ2",-4.736,-0.203, 3.140}, {"TRP", 8, 1, 0.1621,10," CZ3",-4.796, 1.167, 1.157}, {"TRP", 8, 1, 0.1621,10," CH2",-5.324, 0.775, 2.390}, {"TRP", 8, 2, 0.1302,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 2, 0.1302,10," CG ",-1.821,-1.274, 1.217}, {"TRP", 8, 2, 0.1302,10," CD1",-3.018,-0.643, 1.396}, {"TRP", 8, 2, 0.1302,10," CD2",-1.577,-2.014, 2.420}, {"TRP", 8, 2, 0.1302,10," NE1",-3.532,-0.942, 2.634}, {"TRP", 8, 2, 0.1302,10," CE2",-2.667,-1.783, 3.283}, {"TRP", 8, 2, 0.1302,10," CE3",-0.544,-2.849, 2.859}, {"TRP", 8, 2, 0.1302,10," CZ2",-2.752,-2.355, 4.551}, {"TRP", 8, 2, 0.1302,10," CZ3",-0.631,-3.416, 4.117}, {"TRP", 8, 2, 0.1302,10," CH2",-1.727,-3.166, 4.948}, {"TRP", 8, 3, 0.1302,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 3, 0.1302,10," CG ",-2.009,-1.143,-1.038}, {"TRP", 8, 3, 0.1302,10," CD1",-2.256,-0.112,-1.898}, {"TRP", 8, 3, 0.1302,10," CD2",-2.979,-2.153,-1.337}, {"TRP", 8, 3, 0.1302,10," NE1",-3.321,-0.417,-2.710}, {"TRP", 8, 3, 0.1302,10," CE2",-3.783,-1.665,-2.388}, {"TRP", 8, 3, 0.1302,10," CE3",-3.255,-3.425,-0.822}, {"TRP", 8, 3, 0.1302,10," CZ2",-4.836,-2.401,-2.929}, {"TRP", 8, 3, 0.1302,10," CZ3",-4.301,-4.152,-1.362}, {"TRP", 8, 3, 0.1302,10," CH2",-5.077,-3.638,-2.404}, {"TRP", 8, 4, 0.0992,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 4, 0.0992,10," CG ",-0.220,-2.524, 0.002}, {"TRP", 8, 4, 0.0992,10," CD1", 0.167,-3.245,-1.091}, {"TRP", 8, 4, 0.0992,10," CD2", 0.201,-3.278, 1.145}, {"TRP", 8, 4, 0.0992,10," NE1", 0.798,-4.400,-0.699}, {"TRP", 8, 4, 0.0992,10," CE2", 0.834,-4.445, 0.670}, {"TRP", 8, 4, 0.0992,10," CE3", 0.106,-3.088, 2.528}, {"TRP", 8, 4, 0.0992,10," CZ2", 1.366,-5.409, 1.523}, {"TRP", 8, 4, 0.0992,10," CZ3", 0.635,-4.047, 3.373}, {"TRP", 8, 4, 0.0992,10," CH2", 1.257,-5.192, 2.868}, {"TRP", 8, 5, 0.0581,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 5, 0.0581,10," CG ",-1.897,-1.215, 1.159}, {"TRP", 8, 5, 0.0581,10," CD1",-2.233,-0.158, 1.956}, {"TRP", 8, 5, 0.0581,10," CD2",-2.649,-2.334, 1.645}, {"TRP", 8, 5, 0.0581,10," NE1",-3.143,-0.550, 2.906}, {"TRP", 8, 5, 0.0581,10," CE2",-3.417,-1.882, 2.738}, {"TRP", 8, 5, 0.0581,10," CE3",-2.751,-3.678, 1.269}, {"TRP", 8, 5, 0.0581,10," CZ2",-4.270,-2.721, 3.452}, {"TRP", 8, 5, 0.0581,10," CZ3",-3.598,-4.508, 1.980}, {"TRP", 8, 5, 0.0581,10," CH2",-4.346,-4.027, 3.058}, {"TRP", 8, 6, 0.0532,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 6, 0.0532,10," CG ",-0.220,-2.524, 0.009}, {"TRP", 8, 6, 0.0532,10," CD1", 0.193,-3.235, 1.100}, {"TRP", 8, 6, 0.0532,10," CD2", 0.171,-3.290,-1.137}, {"TRP", 8, 6, 0.0532,10," NE1", 0.817,-4.392, 0.703}, {"TRP", 8, 6, 0.0532,10," CE2", 0.817,-4.451,-0.666}, {"TRP", 8, 6, 0.0532,10," CE3", 0.044,-3.112,-2.519}, {"TRP", 8, 6, 0.0532,10," CZ2", 1.329,-5.423,-1.523}, {"TRP", 8, 6, 0.0532,10," CZ3", 0.553,-4.078,-3.367}, {"TRP", 8, 6, 0.0532,10," CH2", 1.187,-5.218,-2.866}, {"TRP", 8, 7, 0.0532,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 8, 7, 0.0532,10," CG ",-2.030,-1.126,-1.014}, {"TRP", 8, 7, 0.0532,10," CD1",-3.285,-0.617,-0.838}, {"TRP", 8, 7, 0.0532,10," CD2",-1.966,-1.567,-2.376}, {"TRP", 8, 7, 0.0532,10," NE1",-4.004,-0.715,-2.004}, {"TRP", 8, 7, 0.0532,10," CE2",-3.218,-1.294,-2.965}, {"TRP", 8, 7, 0.0532,10," CE3",-0.977,-2.168,-3.162}, {"TRP", 8, 7, 0.0532,10," CZ2",-3.503,-1.599,-4.294}, {"TRP", 8, 7, 0.0532,10," CZ3",-1.263,-2.470,-4.481}, {"TRP", 8, 7, 0.0532,10," CH2",-2.515,-2.185,-5.033}, {"TYR", 4, 0, 0.4735, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 0, 0.4735, 8," CG ",-1.983,-1.178,-1.087}, {"TYR", 4, 0, 0.4735, 8," CD1",-3.154,-0.444,-0.938}, {"TYR", 4, 0, 0.4735, 8," CD2",-1.797,-1.885,-2.266}, {"TYR", 4, 0, 0.4735, 8," CE1",-4.110,-0.416,-1.935}, {"TYR", 4, 0, 0.4735, 8," CE2",-2.749,-1.863,-3.269}, {"TYR", 4, 0, 0.4735, 8," CZ ",-3.901,-1.126,-3.099}, {"TYR", 4, 0, 0.4735, 8," OH ",-4.852,-1.102,-4.093}, {"TYR", 4, 1, 0.3248, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 1, 0.3248, 8," CG ",-1.838,-1.275, 1.223}, {"TYR", 4, 1, 0.3248, 8," CD1",-2.963,-0.466, 1.326}, {"TYR", 4, 1, 0.3248, 8," CD2",-1.561,-2.149, 2.265}, {"TYR", 4, 1, 0.3248, 8," CE1",-3.786,-0.525, 2.434}, {"TYR", 4, 1, 0.3248, 8," CE2",-2.380,-2.215, 3.378}, {"TYR", 4, 1, 0.3248, 8," CZ ",-3.490,-1.403, 3.456}, {"TYR", 4, 1, 0.3248, 8," OH ",-4.307,-1.463, 4.562}, {"TYR", 4, 2, 0.1159, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 2, 0.1159, 8," CG ",-0.227,-2.539, 0.059}, {"TYR", 4, 2, 0.1159, 8," CD1", 0.141,-3.196,-1.108}, {"TYR", 4, 2, 0.1159, 8," CD2", 0.076,-3.138, 1.274}, {"TYR", 4, 2, 0.1159, 8," CE1", 0.792,-4.414,-1.066}, {"TYR", 4, 2, 0.1159, 8," CE2", 0.727,-4.358, 1.325}, {"TYR", 4, 2, 0.1159, 8," CZ ", 1.083,-4.989, 0.153}, {"TYR", 4, 2, 0.1159, 8," OH ", 1.730,-6.203, 0.198}, {"TYR", 4, 3, 0.0653, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 3, 0.0653, 8," CG ",-2.004,-1.162,-1.066}, {"TYR", 4, 3, 0.0653, 8," CD1",-2.304, 0.025,-1.724}, {"TYR", 4, 3, 0.0653, 8," CD2",-2.707,-2.305,-1.420}, {"TYR", 4, 3, 0.0653, 8," CE1",-3.276, 0.070,-2.705}, {"TYR", 4, 3, 0.0653, 8," CE2",-3.681,-2.268,-2.401}, {"TYR", 4, 3, 0.0653, 8," CZ ",-3.960,-1.080,-3.040}, {"TYR", 4, 3, 0.0653, 8," OH ",-4.929,-1.037,-4.016}, {"VAL", 3, 0, 0.7390, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 0, 0.7390, 3," CG1",-1.718,-1.247, 1.347}, {"VAL", 3, 0, 0.7390, 3," CG2",-1.895,-1.189,-1.149}, {"VAL", 3, 1, 0.1870, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 1, 0.1870, 3," CG1",-1.904,-1.181,-1.141}, {"VAL", 3, 1, 0.1870, 3," CG2",-0.147,-2.510, 0.049}, {"VAL", 3, 2, 0.0740, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 2, 0.0740, 3," CG1",-0.149,-2.505, 0.153}, {"VAL", 3, 2, 0.0740, 3," CG2",-1.933,-1.086, 1.188}}; int rotamer_data_dunbrack_size = sizeof( rotamer_data_dunbrack ) / sizeof( rotamer_data_dunbrack[0] ); Rotamer_data rotamer_data_richardson[] = { {"ALA", 1, 0, 1.0000, 1," CB ",-0.940,-1.196, 0.000}, {"ARG",19, 0, 0.1157, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 0, 0.1157, 7," CG ",-2.007,-1.170,-1.074}, {"ARG",19, 0, 0.1157, 7," CD ",-2.970,-2.346,-1.037}, {"ARG",19, 0, 0.1157, 7," NE ",-3.931,-2.301,-2.135}, {"ARG",19, 0, 0.1157, 7," CZ ",-4.804,-3.262,-2.400}, {"ARG",19, 0, 0.1157, 7," NH1",-4.845,-4.351,-1.643}, {"ARG",19, 0, 0.1157, 7," NH2",-5.642,-3.137,-3.421}, {"ARG",19, 1, 0.0702, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 1, 0.0702, 7," CG ",-2.036,-1.147,-1.043}, {"ARG",19, 1, 0.0702, 7," CD ",-3.144,-2.169,-0.844}, {"ARG",19, 1, 0.0702, 7," NE ",-2.651,-3.539,-0.951}, {"ARG",19, 1, 0.0702, 7," CZ ",-2.531,-4.201,-2.093}, {"ARG",19, 1, 0.0702, 7," NH1",-2.866,-3.619,-3.238}, {"ARG",19, 1, 0.0702, 7," NH2",-2.074,-5.446,-2.097}, {"ARG",19, 2, 0.0689, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 2, 0.0689, 7," CG ",-1.992,-1.182,-1.089}, {"ARG",19, 2, 0.0689, 7," CD ",-2.970,-2.345,-1.038}, {"ARG",19, 2, 0.0689, 7," NE ",-3.945,-2.288,-2.123}, {"ARG",19, 2, 0.0689, 7," CZ ",-5.052,-1.559,-2.092}, {"ARG",19, 2, 0.0689, 7," NH1",-5.330,-0.815,-1.029}, {"ARG",19, 2, 0.0689, 7," NH2",-5.884,-1.568,-3.126}, {"ARG",19, 3, 0.0624, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 3, 0.0624, 7," CG ",-2.022,-1.158,-1.058}, {"ARG",19, 3, 0.0624, 7," CD ",-2.849,-2.430,-1.163}, {"ARG",19, 3, 0.0624, 7," NE ",-2.044,-3.574,-1.580}, {"ARG",19, 3, 0.0624, 7," CZ ",-2.522,-4.799,-1.748}, {"ARG",19, 3, 0.0624, 7," NH1",-3.809,-5.046,-1.538}, {"ARG",19, 3, 0.0624, 7," NH2",-1.716,-5.781,-2.129}, {"ARG",19, 4, 0.0585, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 4, 0.0585, 7," CG ",-1.977,-1.194,-1.103}, {"ARG",19, 4, 0.0585, 7," CD ",-2.848,-2.439,-1.156}, {"ARG",19, 4, 0.0585, 7," NE ",-3.668,-2.584, 0.043}, {"ARG",19, 4, 0.0585, 7," CZ ",-4.429,-3.638, 0.302}, {"ARG",19, 4, 0.0585, 7," NH1",-4.476,-4.651,-0.554}, {"ARG",19, 4, 0.0585, 7," NH2",-5.143,-3.685, 1.419}, {"ARG",19, 5, 0.0442, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 5, 0.0442, 7," CG ",-1.853,-1.275, 1.220}, {"ARG",19, 5, 0.0442, 7," CD ",-2.836,-2.435, 1.193}, {"ARG",19, 5, 0.0442, 7," NE ",-2.160,-3.727, 1.258}, {"ARG",19, 5, 0.0442, 7," CZ ",-1.755,-4.301, 2.381}, {"ARG",19, 5, 0.0442, 7," NH1",-1.959,-3.700, 3.547}, {"ARG",19, 5, 0.0442, 7," NH2",-1.147,-5.480, 2.346}, {"ARG",19, 6, 0.0429, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 6, 0.0429, 7," CG ",-1.853,-1.275, 1.220}, {"ARG",19, 6, 0.0429, 7," CD ",-2.836,-2.435, 1.193}, {"ARG",19, 6, 0.0429, 7," NE ",-3.706,-2.443, 2.366}, {"ARG",19, 6, 0.0429, 7," CZ ",-4.768,-3.224, 2.500}, {"ARG",19, 6, 0.0429, 7," NH1",-5.097,-4.072, 1.533}, {"ARG",19, 6, 0.0429, 7," NH2",-5.504,-3.164, 3.602}, {"ARG",19, 7, 0.0429, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 7, 0.0429, 7," CG ",-2.007,-1.170,-1.074}, {"ARG",19, 7, 0.0429, 7," CD ",-2.910,-2.393,-1.098}, {"ARG",19, 7, 0.0429, 7," NE ",-3.932,-2.299,-2.136}, {"ARG",19, 7, 0.0429, 7," CZ ",-3.733,-2.614,-3.407}, {"ARG",19, 7, 0.0429, 7," NH1",-2.546,-3.052,-3.807}, {"ARG",19, 7, 0.0429, 7," NH2",-4.721,-2.497,-4.285}, {"ARG",19, 8, 0.0364, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 8, 0.0364, 7," CG ",-1.870,-1.262, 1.208}, {"ARG",19, 8, 0.0364, 7," CD ",-2.770,-2.487, 1.241}, {"ARG",19, 8, 0.0364, 7," NE ",-2.008,-3.723, 1.398}, {"ARG",19, 8, 0.0364, 7," CZ ",-2.481,-4.929, 1.121}, {"ARG",19, 8, 0.0364, 7," NH1",-3.719,-5.071, 0.665}, {"ARG",19, 8, 0.0364, 7," NH2",-1.716,-6.000, 1.295}, {"ARG",19, 9, 0.0338, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19, 9, 0.0338, 7," CG ",-1.853,-1.275, 1.220}, {"ARG",19, 9, 0.0338, 7," CD ",-2.803,-2.462, 1.216}, {"ARG",19, 9, 0.0338, 7," NE ",-3.659,-2.482, 2.399}, {"ARG",19, 9, 0.0338, 7," CZ ",-3.316,-3.027, 3.557}, {"ARG",19, 9, 0.0338, 7," NH1",-2.127,-3.599, 3.698}, {"ARG",19, 9, 0.0338, 7," NH2",-4.159,-3.001, 4.581}, {"ARG",19,10, 0.0325, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,10, 0.0325, 7," CG ",-1.919,-1.224, 1.170}, {"ARG",19,10, 0.0325, 7," CD ",-2.820,-2.448, 1.205}, {"ARG",19,10, 0.0325, 7," NE ",-3.719,-2.500, 0.056}, {"ARG",19,10, 0.0325, 7," CZ ",-4.879,-1.863,-0.011}, {"ARG",19,10, 0.0325, 7," NH1",-5.288,-1.116, 1.006}, {"ARG",19,10, 0.0325, 7," NH2",-5.634,-1.968,-1.097}, {"ARG",19,11, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,11, 0.0286, 7," CG ",-1.785,-1.328, 1.265}, {"ARG",19,11, 0.0286, 7," CD ",-2.765,-0.182, 1.465}, {"ARG",19,11, 0.0286, 7," NE ",-3.553,-0.342, 2.683}, {"ARG",19,11, 0.0286, 7," CZ ",-3.160, 0.061, 3.883}, {"ARG",19,11, 0.0286, 7," NH1",-1.984, 0.656, 4.033}, {"ARG",19,11, 0.0286, 7," NH2",-3.943,-0.127, 4.938}, {"ARG",19,12, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,12, 0.0286, 7," CG ",-1.820,-1.301, 1.243}, {"ARG",19,12, 0.0286, 7," CD ",-2.737,-0.105, 1.443}, {"ARG",19,12, 0.0286, 7," NE ",-3.594,-0.262, 2.615}, {"ARG",19,12, 0.0286, 7," CZ ",-4.241, 0.733, 3.203}, {"ARG",19,12, 0.0286, 7," NH1",-4.136, 1.968, 2.729}, {"ARG",19,12, 0.0286, 7," NH2",-5.000, 0.498, 4.266}, {"ARG",19,13, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,13, 0.0286, 7," CG ",-1.919,-1.224, 1.170}, {"ARG",19,13, 0.0286, 7," CD ",-2.915,-2.372, 1.126}, {"ARG",19,13, 0.0286, 7," NE ",-3.818,-2.358, 2.273}, {"ARG",19,13, 0.0286, 7," CZ ",-4.913,-1.617, 2.350}, {"ARG",19,13, 0.0286, 7," NH1",-5.253,-0.824, 1.341}, {"ARG",19,13, 0.0286, 7," NH2",-5.677,-1.667, 3.434}, {"ARG",19,14, 0.0260, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,14, 0.0260, 7," CG ",-0.227,-2.546, 0.116}, {"ARG",19,14, 0.0260, 7," CD ",-1.150,-3.751, 0.027}, {"ARG",19,14, 0.0260, 7," NE ",-0.427,-5.009, 0.184}, {"ARG",19,14, 0.0260, 7," CZ ", 0.215,-5.626,-0.797}, {"ARG",19,14, 0.0260, 7," NH1", 0.232,-5.100,-2.016}, {"ARG",19,14, 0.0260, 7," NH2", 0.847,-6.769,-0.565}, {"ARG",19,15, 0.0247, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,15, 0.0247, 7," CG ",-2.036,-1.147,-1.043}, {"ARG",19,15, 0.0247, 7," CD ",-2.926,-2.379,-1.084}, {"ARG",19,15, 0.0247, 7," NE ",-3.680,-2.552, 0.154}, {"ARG",19,15, 0.0247, 7," CZ ",-4.828,-1.946, 0.417}, {"ARG",19,15, 0.0247, 7," NH1",-5.367,-1.123,-0.475}, {"ARG",19,15, 0.0247, 7," NH2",-5.447,-2.162, 1.571}, {"ARG",19,16, 0.0234, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,16, 0.0234, 7," CG ",-0.225,-2.549,-0.053}, {"ARG",19,16, 0.0234, 7," CD ",-1.151,-3.750, 0.051}, {"ARG",19,16, 0.0234, 7," NE ",-0.415,-5.011, 0.035}, {"ARG",19,16, 0.0234, 7," CZ ",-0.986,-6.207, 0.055}, {"ARG",19,16, 0.0234, 7," NH1",-2.308,-6.313, 0.088}, {"ARG",19,16, 0.0234, 7," NH2",-0.238,-7.303, 0.039}, {"ARG",19,17, 0.0208, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,17, 0.0208, 7," CG ",-2.022,-1.158,-1.058}, {"ARG",19,17, 0.0208, 7," CD ",-2.970,-2.347,-1.036}, {"ARG",19,17, 0.0208, 7," NE ",-2.289,-3.597,-1.361}, {"ARG",19,17, 0.0208, 7," CZ ",-1.940,-4.509,-0.465}, {"ARG",19,17, 0.0208, 7," NH1",-2.210,-4.317, 0.820}, {"ARG",19,17, 0.0208, 7," NH2",-1.322,-5.618,-0.850}, {"ARG",19,18, 0.0208, 7," CB ",-0.939,-1.208, 0.007}, {"ARG",19,18, 0.0208, 7," CG ",-0.225,-2.547, 0.092}, {"ARG",19,18, 0.0208, 7," CD ",-1.155,-3.750, 0.051}, {"ARG",19,18, 0.0208, 7," NE ",-0.425,-5.010, 0.159}, {"ARG",19,18, 0.0208, 7," CZ ",-0.117,-5.596, 1.306}, {"ARG",19,18, 0.0208, 7," NH1",-0.477,-5.040, 2.456}, {"ARG",19,18, 0.0208, 7," NH2", 0.551,-6.743, 1.310}, {"ASN", 7, 0, 0.4154, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 0, 0.4154, 4," CG ",-2.069,-1.060,-1.010}, {"ASN", 7, 0, 0.4154, 4," OD1",-2.411, 0.046,-1.427}, {"ASN", 7, 0, 0.4154, 4," ND2",-2.643,-2.187,-1.414}, {"ASN", 7, 1, 0.1633, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 1, 0.1633, 4," CG ",-2.012,-1.092, 1.086}, {"ASN", 7, 1, 0.1633, 4," OD1",-2.435, 0.004, 1.451}, {"ASN", 7, 1, 0.1633, 4," ND2",-2.446,-2.236, 1.602}, {"ASN", 7, 2, 0.1267, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 2, 0.1267, 4," CG ",-1.920,-1.165, 1.173}, {"ASN", 7, 2, 0.1267, 4," OD1",-1.682,-0.488, 2.173}, {"ASN", 7, 2, 0.1267, 4," ND2",-3.019,-1.900, 1.051}, {"ASN", 7, 3, 0.0945, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 3, 0.0945, 4," CG ",-0.220,-2.524, 0.052}, {"ASN", 7, 3, 0.0945, 4," OD1", 0.840,-2.640, 0.667}, {"ASN", 7, 3, 0.0945, 4," ND2",-0.783,-3.533,-0.602}, {"ASN", 7, 4, 0.0845, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 4, 0.0845, 4," CG ",-2.069,-1.060,-1.010}, {"ASN", 7, 4, 0.0845, 4," OD1",-3.022,-0.310,-0.804}, {"ASN", 7, 4, 0.0845, 4," ND2",-1.956,-1.787,-2.115}, {"ASN", 7, 5, 0.0737, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 5, 0.0737, 4," CG ",-0.219,-2.524, 0.027}, {"ASN", 7, 5, 0.0737, 4," OD1", 0.989,-2.583,-0.201}, {"ASN", 7, 5, 0.0737, 4," ND2",-0.949,-3.599, 0.302}, {"ASN", 7, 6, 0.0415, 4," CB ",-0.952,-1.197, 0.006}, {"ASN", 7, 6, 0.0415, 4," CG ",-1.966,-1.142,-1.119}, {"ASN", 7, 6, 0.0415, 4," OD1",-2.175,-2.125,-1.830}, {"ASN", 7, 6, 0.0415, 4," ND2",-2.603, 0.011,-1.286}, {"ASP", 5, 0, 0.5330, 4," CB ",-0.939,-1.208, 0.006}, {"ASP", 5, 0, 0.5330, 4," CG ",-2.047,-1.090,-1.022}, {"ASP", 5, 0, 0.5330, 4," OD1",-2.264, 0.026,-1.538}, {"ASP", 5, 0, 0.5330, 4," OD2",-2.752,-2.059,-1.376}, {"ASP", 5, 1, 0.2146, 4," CB ",-0.939,-1.208, 0.006}, {"ASP", 5, 1, 0.2146, 4," CG ",-1.885,-1.202, 1.191}, {"ASP", 5, 1, 0.2146, 4," OD1",-1.825,-0.250, 1.997}, {"ASP", 5, 1, 0.2146, 4," OD2",-2.722,-2.106, 1.397}, {"ASP", 5, 2, 0.0994, 4," CB ",-0.939,-1.208, 0.006}, {"ASP", 5, 2, 0.0994, 4," CG ",-0.191,-2.526,-0.005}, {"ASP", 5, 2, 0.0994, 4," OD1", 1.054,-2.504,-0.095}, {"ASP", 5, 2, 0.0994, 4," OD2",-0.764,-3.634, 0.072}, {"ASP", 5, 3, 0.0950, 4," CB ",-0.939,-1.208, 0.006}, {"ASP", 5, 3, 0.0950, 4," CG ",-0.192,-2.524, 0.093}, {"ASP", 5, 3, 0.0950, 4," OD1", 1.035,-2.499, 0.318}, {"ASP", 5, 3, 0.0950, 4," OD2",-0.750,-3.633,-0.051}, {"ASP", 5, 4, 0.0578, 4," CB ",-0.939,-1.208, 0.006}, {"ASP", 5, 4, 0.0578, 4," CG ",-1.835,-1.240, 1.229}, {"ASP", 5, 4, 0.0578, 4," OD1",-2.678,-0.331, 1.373}, {"ASP", 5, 4, 0.0578, 4," OD2",-1.768,-2.136, 2.098}, {"CYS", 3, 0, 0.5071, 2," CB ",-0.940,-1.207, 0.007}, {"CYS", 3, 0, 0.5071, 2," SG ",-2.178,-1.197,-1.309}, {"CYS", 3, 1, 0.2642, 2," CB ",-0.940,-1.207, 0.007}, {"CYS", 3, 1, 0.2642, 2," SG ",-2.069,-1.265, 1.417}, {"CYS", 3, 2, 0.2285, 2," CB ",-0.940,-1.207, 0.007}, {"CYS", 3, 2, 0.2285, 2," SG ",-0.110,-2.801,-0.180}, {"GLN", 7, 0, 0.3994, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 0, 0.3994, 5," CG ",-2.009,-1.169,-1.073}, {"GLN", 7, 0, 0.3994, 5," CD ",-2.874,-2.412,-1.082}, {"GLN", 7, 0, 0.3994, 5," OE1",-2.446,-3.477,-0.636}, {"GLN", 7, 0, 0.3994, 5," NE2",-4.096,-2.281,-1.590}, {"GLN", 7, 1, 0.1839, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 1, 0.1839, 5," CG ",-1.936,-1.214, 1.154}, {"GLN", 7, 1, 0.1839, 5," CD ",-2.956,-2.327, 1.036}, {"GLN", 7, 1, 0.1839, 5," OE1",-2.981,-3.051, 0.040}, {"GLN", 7, 1, 0.1839, 5," NE2",-3.801,-2.468, 2.053}, {"GLN", 7, 2, 0.1668, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 2, 0.1668, 5," CG ",-1.994,-1.181,-1.088}, {"GLN", 7, 2, 0.1668, 5," CD ",-2.899, 0.030,-0.998}, {"GLN", 7, 2, 0.1668, 5," OE1",-3.293, 0.439, 0.095}, {"GLN", 7, 2, 0.1668, 5," NE2",-3.232, 0.608,-2.148}, {"GLN", 7, 3, 0.1024, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 3, 0.1024, 5," CG ",-1.920,-1.226, 1.167}, {"GLN", 7, 3, 0.1024, 5," CD ",-2.891,-0.065, 1.131}, {"GLN", 7, 3, 0.1024, 5," OE1",-3.648, 0.090, 0.172}, {"GLN", 7, 3, 0.1024, 5," NE2",-2.875, 0.755, 2.178}, {"GLN", 7, 4, 0.0486, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 4, 0.0486, 5," CG ",-0.229,-2.549, 0.065}, {"GLN", 7, 4, 0.0486, 5," CD ",-1.190,-3.719, 0.070}, {"GLN", 7, 4, 0.0486, 5," OE1",-2.347,-3.583,-0.331}, {"GLN", 7, 4, 0.0486, 5," NE2",-0.715,-4.875, 0.523}, {"GLN", 7, 5, 0.0315, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 5, 0.0315, 5," CG ",-1.978,-1.193,-1.103}, {"GLN", 7, 5, 0.0315, 5," CD ",-1.454,-1.770,-2.401}, {"GLN", 7, 5, 0.0315, 5," OE1",-0.299,-2.189,-2.480}, {"GLN", 7, 5, 0.0315, 5," NE2",-2.303,-1.796,-3.424}, {"GLN", 7, 6, 0.0289, 5," CB ",-0.940,-1.207, 0.006}, {"GLN", 7, 6, 0.0289, 5," CG ",-1.978,-1.193,-1.103}, {"GLN", 7, 6, 0.0289, 5," CD ",-2.960,-0.048,-0.969}, {"GLN", 7, 6, 0.0289, 5," OE1",-2.828, 0.974,-1.644}, {"GLN", 7, 6, 0.0289, 5," NE2",-3.951,-0.214,-0.098}, {"GLU", 7, 0, 0.3614, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 0, 0.3614, 5," CG ",-2.008,-1.170,-1.075}, {"GLU", 7, 0, 0.3614, 5," CD ",-2.872,-2.417,-1.082}, {"GLU", 7, 0, 0.3614, 5," OE1",-2.524,-3.387,-0.377}, {"GLU", 7, 0, 0.3614, 5," OE2",-3.898,-2.427,-1.794}, {"GLU", 7, 1, 0.2613, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 1, 0.2613, 5," CG ",-1.887,-1.252, 1.195}, {"GLU", 7, 1, 0.2613, 5," CD ",-2.833,-2.436, 1.140}, {"GLU", 7, 1, 0.2613, 5," OE1",-2.723,-3.244, 0.194}, {"GLU", 7, 1, 0.2613, 5," OE2",-3.689,-2.558, 2.042}, {"GLU", 7, 2, 0.1471, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 2, 0.1471, 5," CG ",-1.978,-1.194,-1.104}, {"GLU", 7, 2, 0.1471, 5," CD ",-2.853, 0.045,-1.065}, {"GLU", 7, 2, 0.1471, 5," OE1",-3.232, 0.472, 0.045}, {"GLU", 7, 2, 0.1471, 5," OE2",-3.163, 0.589,-2.146}, {"GLU", 7, 3, 0.0679, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 3, 0.0679, 5," CG ",-1.887,-1.252, 1.195}, {"GLU", 7, 3, 0.0679, 5," CD ",-2.875,-0.100, 1.192}, {"GLU", 7, 3, 0.0679, 5," OE1",-2.988, 0.586, 0.155}, {"GLU", 7, 3, 0.0679, 5," OE2",-3.535, 0.121, 2.229}, {"GLU", 7, 4, 0.0657, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 4, 0.0657, 5," CG ",-1.978,-1.194,-1.104}, {"GLU", 7, 4, 0.0657, 5," CD ",-1.447,-1.772,-2.403}, {"GLU", 7, 4, 0.0657, 5," OE1",-0.253,-2.131,-2.451}, {"GLU", 7, 4, 0.0657, 5," OE2",-2.226,-1.865,-3.375}, {"GLU", 7, 5, 0.0597, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 5, 0.0597, 5," CG ",-0.225,-2.550, 0.041}, {"GLU", 7, 5, 0.0597, 5," CD ",-1.182,-3.721,-0.075}, {"GLU", 7, 5, 0.0597, 5," OE1",-2.393,-3.526, 0.157}, {"GLU", 7, 5, 0.0597, 5," OE2",-0.722,-4.837,-0.397}, {"GLU", 7, 6, 0.0238, 5," CB ",-0.939,-1.208, 0.006}, {"GLU", 7, 6, 0.0238, 5," CG ",-0.238,-2.538, 0.234}, {"GLU", 7, 6, 0.0238, 5," CD ", 0.437,-3.061,-1.020}, {"GLU", 7, 6, 0.0238, 5," OE1", 0.439,-2.342,-2.040}, {"GLU", 7, 6, 0.0238, 5," OE2", 0.963,-4.194,-0.985}, {"HIS", 8, 0, 0.3096, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 0, 0.3096, 6," CG ",-1.882,-1.247,-1.154}, {"HIS", 8, 0, 0.3096, 6," ND1",-2.913,-0.344,-1.309}, {"HIS", 8, 0, 0.3096, 6," CD2",-1.949,-2.080,-2.219}, {"HIS", 8, 0, 0.3096, 6," CE1",-3.575,-0.621,-2.418}, {"HIS", 8, 0, 0.3096, 6," NE2",-3.012,-1.669,-2.990}, {"HIS", 8, 1, 0.1672, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 1, 0.1672, 6," CG ",-1.853,-1.255, 1.191}, {"HIS", 8, 1, 0.1672, 6," ND1",-2.788,-0.275, 1.452}, {"HIS", 8, 1, 0.1672, 6," CD2",-1.977,-2.165, 2.186}, {"HIS", 8, 1, 0.1672, 6," CE1",-3.446,-0.580, 2.556}, {"HIS", 8, 1, 0.1672, 6," NE2",-2.975,-1.721, 3.022}, {"HIS", 8, 2, 0.1387, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 2, 0.1387, 6," CG ",-1.974,-1.174,-1.073}, {"HIS", 8, 2, 0.1387, 6," ND1",-1.721,-1.598,-2.361}, {"HIS", 8, 2, 0.1387, 6," CD2",-3.266,-0.770,-1.058}, {"HIS", 8, 2, 0.1387, 6," CE1",-2.812,-1.454,-3.092}, {"HIS", 8, 2, 0.1387, 6," NE2",-3.765,-0.954,-2.327}, {"HIS", 8, 3, 0.1138, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 3, 0.1138, 6," CG ",-1.932,-1.194, 1.127}, {"HIS", 8, 3, 0.1138, 6," ND1",-1.618,-1.602, 2.407}, {"HIS", 8, 3, 0.1138, 6," CD2",-3.233,-0.820, 1.161}, {"HIS", 8, 3, 0.1138, 6," CE1",-2.683,-1.481, 3.179}, {"HIS", 8, 3, 0.1138, 6," NE2",-3.677,-1.009, 2.449}, {"HIS", 8, 4, 0.0907, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 4, 0.0907, 6," CG ",-0.232,-2.525,-0.030}, {"HIS", 8, 4, 0.0907, 6," ND1", 0.356,-3.023,-1.173}, {"HIS", 8, 4, 0.0907, 6," CD2",-0.016,-3.448, 0.936}, {"HIS", 8, 4, 0.0907, 6," CE1", 0.901,-4.197,-0.910}, {"HIS", 8, 4, 0.0907, 6," NE2", 0.691,-4.479, 0.363}, {"HIS", 8, 5, 0.0782, 6," CB ",-0.940,-1.207, 0.007}, {"HIS", 8, 5, 0.0782, 6," CG ",-1.929,-1.210,-1.115}, {"HIS", 8, 5, 0.0782, 6," ND1",-2.653,-2.330,-1.468}, {"HIS", 8, 5, 0.0782, 6," CD2",-2.317,-0.230,-1.964}, 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{"MSE",12, 5, 0.0635, 4,"SE ",-3.081, 0.101, 1.183}, {"MSE",12, 5, 0.0635, 4," CE ",-4.202,-0.448,-0.102}, {"MSE",12, 6, 0.0593, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 6, 0.0593, 4," CG ",-1.769,-1.341, 1.274}, {"MSE",12, 6, 0.0593, 4,"SE ",-2.903,-2.740, 1.218}, {"MSE",12, 6, 0.0593, 4," CE ",-1.763,-4.109, 1.406}, {"MSE",12, 7, 0.0360, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 7, 0.0360, 4," CG ",-0.233,-2.545, 0.139}, {"MSE",12, 7, 0.0360, 4,"SE ",-1.381,-3.923, 0.317}, {"MSE",12, 7, 0.0360, 4," CE ",-1.840,-3.761, 2.041}, {"MSE",12, 8, 0.0360, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 8, 0.0360, 4," CG ",-1.838,-1.288, 1.231}, {"MSE",12, 8, 0.0360, 4,"SE ",-3.101,-2.565, 1.084}, {"MSE",12, 8, 0.0360, 4," CE ",-3.831,-2.510, 2.718}, {"MSE",12, 9, 0.0317, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12, 9, 0.0317, 4," CG ",-1.964,-1.204,-1.116}, {"MSE",12, 9, 0.0317, 4,"SE ",-3.099, 0.193,-1.021}, {"MSE",12, 9, 0.0317, 4," CE ",-2.432, 1.258,-2.297}, {"MSE",12,10, 0.0254, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12,10, 0.0254, 4," CG ",-0.235,-2.544, 0.163}, {"MSE",12,10, 0.0254, 4,"SE ",-1.310,-3.943,-0.203}, {"MSE",12,10, 0.0254, 4," CE ",-1.066,-4.104,-1.970}, {"MSE",12,11, 0.0211, 4," CB ",-0.940,-1.206, 0.007}, {"MSE",12,11, 0.0211, 4," CG ",-1.821,-1.301, 1.243}, {"MSE",12,11, 0.0211, 4,"SE ",-3.030, 0.032, 1.339}, {"MSE",12,11, 0.0211, 4," CE ",-3.848,-0.364, 2.883}, {"PHE", 4, 0, 0.4439, 7," CB ",-0.938,-1.208, 0.006}, {"PHE", 4, 0, 0.4439, 7," CG ",-1.945,-1.200,-1.109}, {"PHE", 4, 0, 0.4439, 7," CD1",-3.121,-0.479,-0.994}, {"PHE", 4, 0, 0.4439, 7," CD2",-1.713,-1.914,-2.273}, {"PHE", 4, 0, 0.4439, 7," CE1",-4.047,-0.469,-2.020}, {"PHE", 4, 0, 0.4439, 7," CE2",-2.637,-1.909,-3.300}, {"PHE", 4, 0, 0.4439, 7," CZ ",-3.805,-1.185,-3.175}, {"PHE", 4, 1, 0.3324, 7," CB ",-0.938,-1.208, 0.006}, {"PHE", 4, 1, 0.3324, 7," CG ",-1.773,-1.321, 1.251}, {"PHE", 4, 1, 0.3324, 7," CD1",-2.915,-0.555, 1.408}, {"PHE", 4, 1, 0.3324, 7," CD2",-1.414,-2.195, 2.263}, {"PHE", 4, 1, 0.3324, 7," CE1",-3.684,-0.659, 2.551}, {"PHE", 4, 1, 0.3324, 7," CE2",-2.179,-2.302, 3.409}, {"PHE", 4, 1, 0.3324, 7," CZ ",-3.316,-1.534, 3.553}, {"PHE", 4, 2, 0.1286, 7," CB ",-0.938,-1.208, 0.006}, {"PHE", 4, 2, 0.1286, 7," CG ",-0.225,-2.529,-0.053}, {"PHE", 4, 2, 0.1286, 7," CD1", 0.192,-3.161, 1.106}, {"PHE", 4, 2, 0.1286, 7," CD2", 0.026,-3.141,-1.270}, {"PHE", 4, 2, 0.1286, 7," CE1", 0.846,-4.377, 1.053}, {"PHE", 4, 2, 0.1286, 7," CE2", 0.681,-4.356,-1.329}, {"PHE", 4, 2, 0.1286, 7," CZ ", 1.091,-4.976,-0.166}, {"PHE", 4, 3, 0.0949, 7," CB ",-0.938,-1.208, 0.006}, {"PHE", 4, 3, 0.0949, 7," CG ",-1.945,-1.200,-1.109}, {"PHE", 4, 3, 0.0949, 7," CD1",-2.245,-0.028,-1.782}, {"PHE", 4, 3, 0.0949, 7," CD2",-2.590,-2.366,-1.484}, {"PHE", 4, 3, 0.0949, 7," CE1",-3.169,-0.019,-2.809}, {"PHE", 4, 3, 0.0949, 7," CE2",-3.517,-2.362,-2.509}, {"PHE", 4, 3, 0.0949, 7," CZ ",-3.807,-1.188,-3.174}, {"PRO", 3, 0, 0.4696, 3," CB ",-0.784,-1.311,-0.107}, {"PRO", 3, 0, 0.4696, 3," CG ", 0.113,-2.228,-0.862}, {"PRO", 3, 0, 0.4696, 3," CD ", 1.345,-1.430,-1.153}, {"PRO", 3, 1, 0.4609, 3," CB ",-0.784,-1.311,-0.107}, {"PRO", 3, 1, 0.4609, 3," CG ",-0.916,-1.555,-1.569}, {"PRO", 3, 1, 0.4609, 3," CD ",-0.221,-0.406,-2.229}, {"PRO", 3, 2, 0.0693, 3," CB ",-0.784,-1.311,-0.107}, {"PRO", 3, 2, 0.0693, 3," CG ", 0.123,-2.236,-0.840}, {"PRO", 3, 2, 0.0693, 3," CD ", 1.360,-1.442,-1.120}, {"SER", 3, 0, 0.4890, 2," CB ",-0.939,-1.208, 0.010}, {"SER", 3, 0, 0.4890, 2," OG ",-0.209,-2.421, 0.068}, {"SER", 3, 1, 0.2907, 2," CB ",-0.939,-1.208, 0.010}, {"SER", 3, 1, 0.2907, 2," OG ",-1.878,-1.128,-1.048}, {"SER", 3, 2, 0.2202, 2," CB ",-0.939,-1.208, 0.010}, {"SER", 3, 2, 0.2202, 2," OG ",-1.710,-1.242, 1.199}, {"THR", 3, 0, 0.4936, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 0, 0.4936, 3," OG1",-0.178,-2.422,-0.051}, {"THR", 3, 0, 0.4936, 3," CG2",-1.769,-1.260,-1.270}, {"THR", 3, 1, 0.4368, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 1, 0.4368, 3," OG1",-1.819,-1.152,-1.125}, {"THR", 3, 1, 0.4368, 3," CG2",-1.900,-1.141, 1.191}, {"THR", 3, 2, 0.0695, 3," CB ",-0.946,-1.215, 0.008}, {"THR", 3, 2, 0.0695, 3," OG1",-1.883,-1.087, 1.083}, {"THR", 3, 2, 0.0695, 3," CG2",-0.183,-2.484, 0.359}, {"TRP", 7, 0, 0.3339,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 0, 0.3339,10," CG ",-2.015,-1.139,-1.031}, {"TRP", 7, 0, 0.3339,10," CD1",-1.991,-1.692,-2.279}, {"TRP", 7, 0, 0.3339,10," CD2",-3.279,-0.475,-0.913}, {"TRP", 7, 0, 0.3339,10," NE1",-3.160,-1.413,-2.944}, {"TRP", 7, 0, 0.3339,10," CE2",-3.969,-0.668,-2.128}, {"TRP", 7, 0, 0.3339,10," CE3",-3.902, 0.266, 0.097}, {"TRP", 7, 0, 0.3339,10," CZ2",-5.243,-0.150,-2.357}, {"TRP", 7, 0, 0.3339,10," CZ3",-5.165, 0.779,-0.133}, {"TRP", 7, 0, 0.3339,10," CH2",-5.821, 0.569,-1.349}, {"TRP", 7, 1, 0.1866,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 1, 0.1866,10," CG ",-1.850,-1.251, 1.196}, {"TRP", 7, 1, 0.1866,10," CD1",-3.079,-0.669, 1.310}, {"TRP", 7, 1, 0.1866,10," CD2",-1.605,-1.913, 2.443}, {"TRP", 7, 1, 0.1866,10," NE1",-3.613,-0.925, 2.550}, {"TRP", 7, 1, 0.1866,10," CE2",-2.729,-1.689, 3.265}, {"TRP", 7, 1, 0.1866,10," CE3",-0.548,-2.674, 2.953}, {"TRP", 7, 1, 0.1866,10," CZ2",-2.823,-2.196, 4.560}, {"TRP", 7, 1, 0.1866,10," CZ3",-0.644,-3.176, 4.238}, {"TRP", 7, 1, 0.1866,10," CH2",-1.773,-2.935, 5.026}, {"TRP", 7, 2, 0.1712,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 2, 0.1712,10," CG ",-1.783,-1.303, 1.242}, {"TRP", 7, 2, 0.1712,10," CD1",-1.620,-2.165, 2.287}, {"TRP", 7, 2, 0.1712,10," CD2",-2.928,-0.502, 1.560}, {"TRP", 7, 2, 0.1712,10," NE1",-2.592,-1.952, 3.234}, {"TRP", 7, 2, 0.1712,10," CE2",-3.408,-0.935, 2.814}, {"TRP", 7, 2, 0.1712,10," CE3",-3.601, 0.540, 0.913}, {"TRP", 7, 2, 0.1712,10," CZ2",-4.522,-0.366, 3.427}, {"TRP", 7, 2, 0.1712,10," CZ3",-4.706, 1.103, 1.525}, {"TRP", 7, 2, 0.1712,10," CH2",-5.155, 0.650, 2.768}, {"TRP", 7, 3, 0.1147,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 3, 0.1147,10," CG ",-0.223,-2.523,-0.075}, {"TRP", 7, 3, 0.1147,10," CD1", 0.163,-3.180,-1.208}, {"TRP", 7, 3, 0.1147,10," CD2", 0.195,-3.343, 1.023}, {"TRP", 7, 3, 0.1147,10," NE1", 0.792,-4.357,-0.883}, {"TRP", 7, 3, 0.1147,10," CE2", 0.827,-4.481, 0.480}, {"TRP", 7, 3, 0.1147,10," CE3", 0.100,-3.234, 2.415}, {"TRP", 7, 3, 0.1147,10," CZ2", 1.356,-5.496, 1.276}, {"TRP", 7, 3, 0.1147,10," CZ3", 0.627,-4.242, 3.202}, {"TRP", 7, 3, 0.1147,10," CH2", 1.246,-5.357, 2.631}, {"TRP", 7, 4, 0.0821,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 4, 0.0821,10," CG ",-1.971,-1.173,-1.076}, {"TRP", 7, 4, 0.0821,10," CD1",-2.185,-0.168,-1.975}, {"TRP", 7, 4, 0.0821,10," CD2",-2.934,-2.191,-1.378}, {"TRP", 7, 4, 0.0821,10," NE1",-3.222,-0.497,-2.815}, {"TRP", 7, 4, 0.0821,10," CE2",-3.698,-1.734,-2.471}, {"TRP", 7, 4, 0.0821,10," CE3",-3.231,-3.445,-0.834}, {"TRP", 7, 4, 0.0821,10," CZ2",-4.734,-2.483,-3.027}, {"TRP", 7, 4, 0.0821,10," CZ3",-4.259,-4.186,-1.388}, {"TRP", 7, 4, 0.0821,10," CH2",-4.997,-3.703,-2.472}, {"TRP", 7, 5, 0.0582,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 5, 0.0582,10," CG ",-0.221,-2.524,-0.027}, {"TRP", 7, 5, 0.0582,10," CD1", 0.168,-3.278, 1.043}, {"TRP", 7, 5, 0.0582,10," CD2", 0.196,-3.243,-1.194}, {"TRP", 7, 5, 0.0582,10," NE1", 0.801,-4.419, 0.614}, {"TRP", 7, 5, 0.0582,10," CE2", 0.830,-4.424,-0.755}, {"TRP", 7, 5, 0.0582,10," CE3", 0.100,-3.010,-2.570}, {"TRP", 7, 5, 0.0582,10," CZ2", 1.362,-5.362,-1.638}, {"TRP", 7, 5, 0.0582,10," CZ3", 0.627,-3.943,-3.444}, {"TRP", 7, 5, 0.0582,10," CH2", 1.250,-5.103,-2.975}, {"TRP", 7, 6, 0.0530,10," CB ",-0.938,-1.209, 0.008}, {"TRP", 7, 6, 0.0530,10," CG ",-2.029,-1.128,-1.015}, {"TRP", 7, 6, 0.0530,10," CD1",-3.248,-0.531,-0.872}, {"TRP", 7, 6, 0.0530,10," CD2",-2.000,-1.663,-2.344}, {"TRP", 7, 6, 0.0530,10," NE1",-3.980,-0.663,-2.027}, {"TRP", 7, 6, 0.0530,10," CE2",-3.237,-1.353,-2.948}, {"TRP", 7, 6, 0.0530,10," CE3",-1.055,-2.377,-3.089}, {"TRP", 7, 6, 0.0530,10," CZ2",-3.548,-1.729,-4.253}, {"TRP", 7, 6, 0.0530,10," CZ3",-1.367,-2.748,-4.384}, {"TRP", 7, 6, 0.0530,10," CH2",-2.602,-2.424,-4.952}, {"TYR", 4, 0, 0.4382, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 0, 0.4382, 8," CG ",-1.972,-1.188,-1.098}, {"TYR", 4, 0, 0.4382, 8," CD1",-3.187,-0.534,-0.929}, {"TYR", 4, 0, 0.4382, 8," CD2",-1.730,-1.823,-2.307}, {"TYR", 4, 0, 0.4382, 8," CE1",-4.131,-0.515,-1.936}, {"TYR", 4, 0, 0.4382, 8," CE2",-2.670,-1.809,-3.322}, {"TYR", 4, 0, 0.4382, 8," CZ ",-3.868,-1.154,-3.131}, {"TYR", 4, 0, 0.4382, 8," OH ",-4.809,-1.138,-4.135}, {"TYR", 4, 1, 0.3446, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 1, 0.3446, 8," CG ",-1.763,-1.334, 1.271}, {"TYR", 4, 1, 0.3446, 8," CD1",-2.872,-0.524, 1.484}, {"TYR", 4, 1, 0.3446, 8," CD2",-1.431,-2.263, 2.246}, {"TYR", 4, 1, 0.3446, 8," CE1",-3.627,-0.637, 2.636}, {"TYR", 4, 1, 0.3446, 8," CE2",-2.181,-2.384, 3.403}, {"TYR", 4, 1, 0.3446, 8," CZ ",-3.277,-1.569, 3.592}, {"TYR", 4, 1, 0.3446, 8," OH ",-4.026,-1.682, 4.741}, {"TYR", 4, 2, 0.1290, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 2, 0.1290, 8," CG ",-0.227,-2.540, 0.045}, {"TYR", 4, 2, 0.1290, 8," CD1", 0.109,-3.136, 1.255}, {"TYR", 4, 2, 0.1290, 8," CD2", 0.108,-3.200,-1.128}, {"TYR", 4, 2, 0.1290, 8," CE1", 0.759,-4.353, 1.293}, {"TYR", 4, 2, 0.1290, 8," CE2", 0.760,-4.420,-1.099}, {"TYR", 4, 2, 0.1290, 8," CZ ", 1.083,-4.991, 0.113}, {"TYR", 4, 2, 0.1290, 8," OH ", 1.733,-6.204, 0.148}, {"TYR", 4, 3, 0.0879, 8," CB ",-0.940,-1.206, 0.008}, {"TYR", 4, 3, 0.0879, 8," CG ",-1.956,-1.200,-1.112}, {"TYR", 4, 3, 0.0879, 8," CD1",-2.614,-0.029,-1.472}, {"TYR", 4, 3, 0.0879, 8," CD2",-2.256,-2.362,-1.807}, {"TYR", 4, 3, 0.0879, 8," CE1",-3.542,-0.019,-2.494}, {"TYR", 4, 3, 0.0879, 8," CE2",-3.185,-2.361,-2.833}, {"TYR", 4, 3, 0.0879, 8," CZ ",-3.824,-1.188,-3.172}, {"TYR", 4, 3, 0.0879, 8," OH ",-4.750,-1.181,-4.189}, {"VAL", 3, 0, 0.7353, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 0, 0.7353, 3," CG1",-1.702,-1.260, 1.357}, {"VAL", 3, 0, 0.7353, 3," CG2",-1.910,-1.177,-1.137}, {"VAL", 3, 1, 0.2003, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 1, 0.2003, 3," CG1",-1.941,-1.152,-1.108}, {"VAL", 3, 1, 0.2003, 3," CG2",-0.149,-2.511,-0.009}, {"VAL", 3, 2, 0.0643, 3," CB ",-0.945,-1.215, 0.038}, {"VAL", 3, 2, 0.0643, 3," CG1",-0.148,-2.509, 0.091}, {"VAL", 3, 2, 0.0643, 3," CG2",-1.892,-1.116, 1.225}}; int rotamer_data_richardson_size = sizeof( rotamer_data_richardson ) / sizeof( rotamer_data_richardson[0] ); } // namespace data } // namespace clipper clipper/clipper/minimol/minimol_data.h000644 000765 000000 00000005400 11766652736 020333 0ustar00ccbwheel000000 000000 /*! \file minimol_data.h Header file for atomic model data */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MINIMOL_DATA #define CLIPPER_MINIMOL_DATA #include "../core/clipper_precision.h" namespace clipper { namespace data { struct Rotamer_data { const char* resname; int num_rota, rota; ftype32 rota_prob; int num_atom; const char* atomname; ftype32 x, y, z; }; extern Rotamer_data rotamer_data_dunbrack[]; extern int rotamer_data_dunbrack_size; extern Rotamer_data rotamer_data_richardson[]; extern int rotamer_data_richardson_size; } // namespace data } // namespace clipper #endif clipper/clipper/minimol/minimol_io.cpp000644 000765 000000 00000035065 12506727731 020365 0ustar00ccbwheel000000 000000 /* minimol_io.cpp: atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "minimol_io.h" #include #include extern "C" { #include } namespace clipper { // MMDBfile // local types for referencing between MMDB and minimol struct SAtom { mmdb::PCAtom db; const MAtom* mm; }; struct SMono { mmdb::PCResidue db; const MMonomer* mm; std::vector data; }; struct SPoly { mmdb::PCChain db; const MPolymer* mm; std::vector data; }; struct SModl { mmdb::PCModel db; const MModel* mm; std::vector data; }; /*! The file may be either a PDB or mmCIF file. If the spacegroup or cell are not set, they will be taken from the file, otherwise the existing values override the ones in the file. \param file The filename (or pathname) of the file to read. */ void MMDBfile::read_file( const String& file ) { int err = ReadCoorFile( (char *)file.c_str() ); if (err) Message::message( Message_fatal( "MMDBfile: read_file error: "+file+" : "+String(err) ) ); } /*! The output file type will be the same as the file read, otherwise PDB. \param file The filename (or pathname) of the file to write. \param type 0=PDB, 1=CIF, 2=binary, default=same as input file, or PDB. */ void MMDBfile::write_file( const String& file, TYPE type ) { const TYPE types[3] = { PDB, CIF, Binary }; int rtype = GetFileType(); if ( type == Default && rtype >= 0 && rtype <= 2 ) type = types[ rtype ]; int err; switch ( type ) { case Binary: err = WriteMMDBF( (char *)file.c_str() ); break; case CIF: err = WriteCIFASCII( (char *)file.c_str() ); break; case PDB: default: err = WritePDBASCII( (char *)file.c_str() ); break; } if (err) Message::message( Message_fatal( "MMDBfile: write_file error: "+file+" : "+String(err) ) ); } /*! Import data from the MMDB hierarchy into a MiniMol object. All the atoms, residues and chains are imported unless a selection handle is supplied, in which case only the selected atoms and their containers are imported. Each data is tagged with an optional Property (see clipper::PropertyManager), called "CID", which describes the position in the MMDB hierarchy from which it was taken. This may (optionally) be used later to put a modified element back into the hierarchy. Any atoms which have alternate conformation codes will also be given an "AltConf" Property. For more details, see clipper::PropertyManager::exists_property(), clipper::PropertyManager::get_property(). \param minimol The minimol to import. \param hnd (optional) MMDB selection handle. */ void MMDBfile::import_minimol( MiniMol& minimol, const int hnd ) { // clear the model minimol = MiniMol( spacegroup(), cell() ); // make atom, residue, chain selections int h_atm = NewSelection(); int h_res = NewSelection(); int h_chn = NewSelection(); int h_mod = NewSelection(); if ( hnd < 0 ) { SelectAtoms( h_atm, 0, 0, ::mmdb::SKEY_NEW ); } else { Select( h_atm, ::mmdb::STYPE_ATOM, hnd, ::mmdb::SKEY_NEW ); } Select( h_res, ::mmdb::STYPE_RESIDUE, h_atm, ::mmdb::SKEY_NEW ); Select( h_chn, ::mmdb::STYPE_CHAIN, h_atm, ::mmdb::SKEY_NEW ); Select( h_mod, ::mmdb::STYPE_MODEL, h_atm, ::mmdb::SKEY_NEW ); // now import objects char txt[256]; MModel& mol = minimol.model(); mmdb::PCModel p_mod = GetModel(1); if ( p_mod != NULL ) { for ( int c = 0; c < p_mod->GetNumberOfChains(); c++ ) { mmdb::PCChain p_chn = p_mod->GetChain(c); if ( p_chn != NULL ) if ( p_chn->isInSelection( h_chn ) ) { // import the chain MPolymer pol; for ( int r = 0; r < p_chn->GetNumberOfResidues(); r++ ) { mmdb::PCResidue p_res = p_chn->GetResidue(r); if ( p_chn != NULL ) if ( p_res->isInSelection( h_res ) ) { // import the residue MMonomer mon; for ( int a = 0; a < p_res->GetNumberOfAtoms(); a++ ) { mmdb::PCAtom p_atm = p_res->GetAtom(a); if ( p_atm != NULL ) if ( p_atm->isInSelection( h_atm ) ) if ( !p_atm->Ter ) { // import the atom MAtom atm( Atom::null() ); atm.set_name( p_atm->GetAtomName(), p_atm->altLoc ); atm.set_element( p_atm->element ); if ( p_atm->WhatIsSet & ::mmdb::ASET_Coordinates ) atm.set_coord_orth( Coord_orth( p_atm->x, p_atm->y, p_atm->z ) ); if ( p_atm->WhatIsSet & ::mmdb::ASET_Occupancy ) atm.set_occupancy( p_atm->occupancy ); if ( p_atm->WhatIsSet & ::mmdb::ASET_tempFactor ) atm.set_u_iso( Util::b2u( p_atm->tempFactor ) ); if ( p_atm->WhatIsSet & ::mmdb::ASET_Anis_tFac ) atm.set_u_aniso_orth( U_aniso_orth( p_atm->u11, p_atm->u22, p_atm->u33, p_atm->u12, p_atm->u13, p_atm->u23 ) ); p_atm->GetAtomID( txt ); atm.set_property("CID",Property(String(txt))); if ( p_atm->altLoc[0] != '\0' ) atm.set_property("AltConf", Property(String(p_atm->altLoc))); mon.insert( atm ); // store the atom } } mon.set_seqnum( p_res->GetSeqNum(), String(p_res->GetInsCode()) ); mon.set_type( p_res->GetResName() ); p_res->GetResidueID( txt ); mon.set_property("CID",Property(String(txt))); pol.insert( mon ); // store the residue } } pol.set_id( p_chn->GetChainID() ); p_chn->GetChainID( txt ); pol.set_property("CID",Property(String(txt))); mol.insert( pol ); // store the chain } } p_mod->GetModelID( txt ); mol.set_property("CID",Property(String(txt))); } // clean up DeleteSelection( h_atm ); DeleteSelection( h_res ); DeleteSelection( h_chn ); DeleteSelection( h_mod ); } /*! Export data to the MMDB hierarchy from a MiniMol object. All the atoms, residues and chains are exported. If any MiniMol object has a "CID" Property (see clipper::PropertyManager), then the information from that object will be used to update the corresponding object in the MMDB hierarchy, if it exists. If there is no such entry in the MMDB hierarchy, or if no "CID" Property exists, then a new object will be created in the MMDB hierarchy. */ void MMDBfile::export_minimol( const MiniMol& minimol ) { // export spacegroup/cell if ( !minimol.spacegroup().is_null() ) set_spacegroup( minimol.spacegroup() ); if ( !minimol.cell().is_null() ) set_cell( minimol.cell() ); // create structure for relationships between Minimol and MMDB SModl smod; clipper::String cid; // fill structure smod.mm = &(minimol.model()); smod.db = NULL; smod.data.resize( smod.mm->size() ); for ( int p = 0; p < smod.data.size(); p++ ) { // loop over chains SPoly& spol = smod.data[p]; spol.mm = &((*smod.mm)[p]); spol.db = NULL; spol.data.resize( spol.mm->size() ); for ( int r = 0; r < spol.data.size(); r++ ) { // loop over residues SMono& smon = spol.data[r]; smon.mm = &((*spol.mm)[r]); smon.db = NULL; smon.data.resize( smon.mm->size() ); for ( int a = 0; a < smon.data.size(); a++ ) { // loop over atoms SAtom& satm = smon.data[a]; satm.mm = &((*smon.mm)[a]); satm.db = NULL; } } } // make the MMDB references by CID if present if ( smod.mm->exists_property("CID") ) { cid = dynamic_cast&>( smod.mm->get_property("CID") ).value() + "/A/0/A"; smod.db = GetModel( (char*)cid.c_str() ); } if ( smod.db != NULL ) for ( int p = 0; p < smod.data.size(); p++ ) { // loop over chains SPoly& spol = smod.data[p]; if ( spol.mm->exists_property("CID") ) { cid = dynamic_cast&>( spol.mm->get_property("CID") ).value() + "/0/A"; spol.db = GetChain( (char*)cid.c_str() ); } if ( spol.db != NULL ) for ( int r = 0; r < spol.data.size(); r++ ) { // loop over residues SMono& smon = spol.data[r]; if ( smon.mm->exists_property("CID") ) { cid = dynamic_cast&>( smon.mm->get_property("CID") ).value() + "/A"; smon.db = GetResidue( (char*)cid.c_str() ); } if ( smon.db != NULL ) for ( int a = 0; a < smon.data.size(); a++ ) { // loop over atoms SAtom& satm = smon.data[a]; if ( satm.mm->exists_property("CID") ) { cid = dynamic_cast&>( satm.mm->get_property("CID") ).value(); satm.db = GetAtom( (char*)cid.c_str() ); } } } } // Now create MMDB objects for anything which is missing if ( smod.db == NULL ) { smod.db = new mmdb::CModel(); AddModel( smod.db ); } for ( int p = 0; p < smod.data.size(); p++ ) { // loop over chains SPoly& spol = smod.data[p]; if ( spol.db == NULL ) { spol.db = new mmdb::CChain(); smod.db->AddChain( spol.db ); } for ( int r = 0; r < spol.data.size(); r++ ) { // loop over residues SMono& smon = spol.data[r]; if ( smon.db == NULL ) { smon.db = new mmdb::CResidue(); spol.db->AddResidue( smon.db ); } for ( int a = 0; a < smon.data.size(); a++ ) { // loop over atoms SAtom& satm = smon.data[a]; if ( satm.db == NULL ) { satm.db = new mmdb::CAtom(); smon.db->AddAtom( satm.db ); } } } } // now fill in information in mmdb from MiniMol for ( int p = 0; p < smod.data.size(); p++ ) { // loop over chains SPoly& spol = smod.data[p]; spol.db->SetChainID( (char*)spol.mm->id().substr(0,9).c_str() ); // set id for ( int r = 0; r < spol.data.size(); r++ ) { // loop over residues SMono& smon = spol.data[r]; smon.db->seqNum = smon.mm->seqnum(); // set residue info smon.db->SetResName( (char*)smon.mm->type().substr(0,19).c_str() ); int pos = smon.mm->id().find( ":" ); if ( pos != String::npos ) strcpy( smon.db->insCode, smon.mm->id().substr(pos+1,9).c_str() ); for ( int a = 0; a < smon.data.size(); a++ ) { // loop over atoms SAtom& satm = smon.data[a]; if ( !satm.mm->coord_orth().is_null() ) { // set atom coord satm.db->x = satm.mm->coord_orth().x(); satm.db->y = satm.mm->coord_orth().y(); satm.db->z = satm.mm->coord_orth().z(); satm.db->WhatIsSet |= ::mmdb::ASET_Coordinates; } if ( !Util::is_nan( satm.mm->occupancy() ) ) { // set atom occ satm.db->occupancy = satm.mm->occupancy(); satm.db->WhatIsSet |= ::mmdb::ASET_Occupancy; } if ( !Util::is_nan( satm.mm->u_iso() ) ) { // set atom u_iso satm.db->tempFactor = Util::u2b( satm.mm->u_iso() ); satm.db->WhatIsSet |= ::mmdb::ASET_tempFactor; } if ( !satm.mm->u_aniso_orth().is_null() ) { // set atom u_aniso satm.db->u11 = satm.mm->u_aniso_orth()(0,0); satm.db->u22 = satm.mm->u_aniso_orth()(1,1); satm.db->u33 = satm.mm->u_aniso_orth()(2,2); satm.db->u12 = satm.mm->u_aniso_orth()(0,1); satm.db->u13 = satm.mm->u_aniso_orth()(0,2); satm.db->u23 = satm.mm->u_aniso_orth()(1,2); satm.db->WhatIsSet |= ::mmdb::ASET_Anis_tFac; } if ( satm.mm->id() != "" ) // atom id satm.db->SetAtomName( (char*)satm.mm->id().substr(0,19).c_str() ); if ( satm.mm->element() != "" ) // atom element satm.db->SetElementName( (char*)satm.mm->element().substr(0,19).c_str() ); if ( satm.mm->exists_property("AltConf") ) { // alt conf code String a = dynamic_cast&>( satm.mm->get_property("AltConf") ).value(); if ( a != "" ) strcpy( satm.db->altLoc, a.substr(0,19).c_str() ); } } } } FinishStructEdit(); } void SEQfile::read_file( const String& file ) { std::ifstream seqfile( file.c_str() ); std::ostringstream s; s << seqfile.rdbuf(); contents = s.str(); //non-portable to old Sun //contents = std::string(std::istreambuf_iterator(seqfile), // std::istreambuf_iterator()); } void SEQfile::import_polymer_sequence( MPolymerSequence& target ) { MMoleculeSequence mms; import_molecule_sequence( mms ); target = mms[0]; } void SEQfile::import_molecule_sequence( MMoleculeSequence& target ) { std::vector lines = contents.split("\n"); clipper::String id, seq = ""; for ( int l = 0; l < lines.size(); l++ ) { clipper::String line = lines[l].trim(); if ( line[0] == '>' ) { if ( seq != "" ) { MPolymerSequence s; s.set_id( id ); s.set_sequence( seq ); target.insert( s ); } id = line.substr(1); id = id.trim(); seq = ""; } else if ( isalpha(line[0]) ) { for ( int i = 0; i < line.length(); i++ ) if ( isalpha(line[i]) ) seq += toupper(line[i]); } } if ( seq != "" ) { MPolymerSequence s; s.set_id( id ); s.set_sequence( seq ); target.insert( s ); } } } // namespace clipper clipper/clipper/minimol/minimol_io.h000644 000765 000000 00000006716 11766652736 020044 0ustar00ccbwheel000000 000000 /*! \file minimol_io.h Header file for atomic model io types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MINIMOL_IO #define CLIPPER_MINIMOL_IO #include "../mmdb/clipper_mmdb.h" #include "minimol_seq.h" namespace clipper { //! MMDB file object for MiniMol i/o /*! This object is an i/o object for MiniMol, representing an interface between MiniMol and PDB or CIF files. It is implemented as an MMDB Manager, so MMDB methods may be additionally used on the MMDBfile object. */ class MMDBfile : public MMDBManager { public: //! load MMDB hierarchy from file void read_file( const String& file ); //! save MMDB hierarchy to file void write_file( const String& file, TYPE type = Default ); //! import MiniMol from MMDB hierarchy void import_minimol( MiniMol& minimol, const int hnd=-1 ); //! export MiniMol to MMDB hierarchy void export_minimol( const MiniMol& minimol ); }; //! SEQ file object for MiniMol sequence i/o class SEQfile { public: //! load SEQ data from file void read_file( const String& file ); //! read a single sequence from the SEQ file void import_polymer_sequence( MPolymerSequence& target ); //! read a molecule from the SEQ file void import_molecule_sequence( MMoleculeSequence& target ); private: String contents; }; } // namespace clipper #endif clipper/clipper/minimol/minimol_seq.cpp000644 000765 000000 00000013505 11766652736 020552 0ustar00ccbwheel000000 000000 /* minimol_seq.cpp: atomic model types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "minimol_seq.h" namespace clipper { // PolymerSequence void MPolymerSequence::set_id( const String& s ) { id_ = id_tidy( s ); } void MPolymerSequence::set_sequence( const String& s ) { seq_ = s; } // MoleculeSequence /*! Lookup monomer by ID. If mode=UNIQUE, the insertion code must match, otherwise the first monomer with the same sequence number is returned. \param n The monomer ID. \param mode The search mode. \return The monomer. */ const MPolymerSequence& MMoleculeSequence::find( const String& n, const MM::MODE mode ) const { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MMolecule: no such monomer")); return children[i]; } /*! See MMolecule::find() */ MPolymerSequence& MMoleculeSequence::find( const String& n, const MM::MODE mode ) { int i = lookup( n, mode ); if ( i < 0 ) Message::message(Message_fatal("MMolecule: no such monomer")); return children[i]; } int MMoleculeSequence::lookup( const String& str, const MM::MODE& mode ) const { String sid = CHILDTYPE::id_tidy( str ); for ( int i = 0; i < children.size(); i++ ) if ( CHILDTYPE::id_match( sid, children[i].id(), mode ) ) return i; return -1; } void MMoleculeSequence::insert( const MPolymerSequence& add, int pos ) { if ( pos < 0 ) children.push_back( add ); else children.insert( children.begin() + pos, add ); } std::pair,std::vector > MSequenceAlign::operator() ( const String& seq1, const String& seq2 ) const { enum dirn { NUL, U, L, UL }; // directions: null, up, left, diag // pad sequences at start to allow first symbol to be aligned std::string s1 = " " + seq1; std::string s2 = " " + seq2; int n1 = s1.length(); int n2 = s2.length(); // initilize matrices. Matrix scores( n1, n2, 0.0 ); Matrix dirns ( n1, n2, NUL ); // now fill first row/col if ( type_ != LOCAL ) { for ( int i1 = 1; i1 < n1; i1++ ) { scores(i1,0) = scores(i1-1,0) + scrgap; dirns(i1,0) = U; } for ( int i2 = 1; i2 < n2; i2++ ) { scores(0,i2) = scores(0,i2-1) + scrgap; dirns(0,i2) = L; } } // fill the rest of the matrix for ( int i1 = 1; i1 < n1; i1++ ) for ( int i2 = 1; i2 < n2; i2++ ) { // calc bonus for a match at this position ftype32 s = ( s1[i1] == s2[i2] ) ? scrmat : scrmis; // calc best score obtainable for this position ftype32 sul = scores(i1-1,i2-1) + s; ftype32 su = scores(i1-1,i2 ) + scrgap; ftype32 sl = scores(i1 ,i2-1) + scrgap; // and select if ( sul >= su && sul >= sl ) { scores(i1,i2) = sul; dirns(i1,i2) = UL; } else if ( su > sl ) { scores(i1,i2) = su; dirns(i1,i2) = U; } else { scores(i1,i2) = sl; dirns(i1,i2) = L; } if ( type_ == LOCAL ) if ( scores(i1,i2) <= 0.0 ) { scores(i1,i2) = 0.0; dirns(i1,i2) = NUL; } } // now trace backwards to build up the best sequence alignment std::vector r1(seq1.length(),-1), r2(seq2.length(),-1); int i1, i2; if ( type_ == LOCAL ) { // local match: start with highest scoring position i1 = i2 = 0; for ( int j1 = 0; j1 < n1; j1++ ) for ( int j2 = 0; j2 < n2; j2++ ) if ( scores(j1,j2) > scores(i1,i2) ) { i1 = j1; i2 = j2; } } else { // global match: start with last element i1 = n1 - 1; i2 = n2 - 1; } while ( dirns(i1,i2) != NUL ) { if ( dirns(i1,i2) == U ) { i1 = i1 - 1; } else if ( dirns(i1,i2) == L ) { i2 = i2 - 1; } else { i1 = i1 - 1; i2 = i2 - 1; r1[i1] = i2; r2[i2] = i1; } } std::pair,std::vector > result(r1,r2); return result; } } // namespace clipper clipper/clipper/minimol/minimol_seq.h000644 000765 000000 00000011341 11766652736 020213 0ustar00ccbwheel000000 000000 /*! \file minimol_seq.h Header file for atomic sequence types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MINIMOL_SEQ #define CLIPPER_MINIMOL_SEQ #include "minimol.h" namespace clipper { //! Polymer sequence object /*! The polymer sequence object represents the named sequence of a single chain. */ class MPolymerSequence { public: MPolymerSequence() {} //!< null constructor const String& id() const { return id_; } //!< get sequence ID void set_id( const String& s ); //!< set sequence ID const String& sequence() const { return seq_; } //!< get sequence ID void set_sequence( const String& s ); //!< set sequence ID static String id_tidy( const String& id ) { return id; } //!< convert ID to std format static bool id_match( const String& id1, const String& id2, const MM::MODE& mode ) { return id1 == id2; } //!< compare two ids private: String id_; String seq_; }; //! Molecule sequence object /*! The molecule sequence object is a list of polymer sequence objects representing the named sequences of all the chains in a molecule. */ class MMoleculeSequence { public: //! number of polymer sequences in model int size() const { return children.size(); } //! get polymer sequence const MPolymerSequence& operator[] ( const int& i ) const { return children[i]; } //! set polymer sequence MPolymerSequence& operator[] ( const int& i ) { return children[i]; } //! get polymer sequence by id const MPolymerSequence& find( const String& n, const MM::MODE mode=MM::UNIQUE ) const; //! set polymer sequence by id MPolymerSequence& find( const String& n, const MM::MODE mode=MM::UNIQUE ); //! lookup polymer sequence by id int lookup( const String& str, const MM::MODE& mode ) const; void insert( const MPolymerSequence& add, int pos=-1 ); //!< add polymer sequence bool is_null() const { return (size()==0); } //!< test for null model private: typedef MPolymerSequence CHILDTYPE; std::vector children; }; //! Sequence alignment obeject /*! Provides methods to find an optimal alignment between two sequences. */ class MSequenceAlign { public: enum TYPE { GLOBAL, LOCAL }; MSequenceAlign( TYPE type = GLOBAL, ftype match_score = 1.0, ftype miss_score = -0.5, ftype gap_score = -1.0 ) : type_(type), scrmat(match_score), scrmis(miss_score), scrgap(gap_score) {} std::pair,std::vector > operator() ( const String& seq1, const String& seq2 ) const; private: TYPE type_; ftype32 scrmat, scrmis, scrgap; }; } // namespace clipper #endif clipper/clipper/minimol/minimol_utils.cpp000644 000765 000000 00000014763 11766652736 021131 0ustar00ccbwheel000000 000000 /* minimol_utils.cpp: minimol utils */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "minimol_utils.h" #include namespace clipper { /*! Set up a non-bonding type search database to allow fast access to a list of atoms within a given radius of a given coordinate. Setting up the class takes a litle (but not a great deal) of time, returning coordinates is very fast indeed. You can also specify a radius to the constructor, which determines memory use as (24*cell volume/rad^3) bytes. For small radii, set this to the search radius or larger. For large radii, a smaller value may improve performance. \param mol The MiniMol object containing the atoms. \param rad A radius for sampling crystal space. */ MAtomNonBond::MAtomNonBond( const clipper::MiniMol& mol, double rad ) { // store params mol_ = &mol; rad_ = rad; cell = mol.cell(); spgr = mol.spacegroup(); // pick a grid for the cell grid = Grid_sampling( Util::intc(1.0/(rad_*cell.a_star())), Util::intc(1.0/(rad_*cell.b_star())), Util::intc(1.0/(rad_*cell.c_star()))); // now create a list of atoms in the cell int gi; Coord_frac cf; std::vector > iatoms; for ( int p = 0; p < mol.size(); p++ ) for ( int m = 0; m < mol[p].size(); m++ ) for ( int a = 0; a < mol[p][m].size(); a++ ) if ( !mol[p][m][a].is_null() ) { for ( int s = 0; s < spgr.num_symops(); s++ ) { cf = spgr.symop(s) * mol[p][m][a].coord_orth().coord_frac(cell); gi = cf.coord_grid(grid).unit(grid).index(grid); iatoms.push_back( std::pair( gi, MAtomIndexSymmetry( p, m, a, s ) ) ); } } // sort them by grid coordinate index std::sort( iatoms.begin(), iatoms.end() ); // turn the index into a list of atom indices, indexed by a list of cells lookup.resize( grid.size()+1, iatoms.size() ); atoms.resize( iatoms.size() ); // fill out the atom index for ( int i = 0; i < iatoms.size(); i++ ) { atoms[i] = iatoms[i].second; if ( lookup[iatoms[i].first] == iatoms.size() ) lookup[iatoms[i].first] = i; } // and fill in any missing terms for ( int i = lookup.size()-1; i > 0; i-- ) if ( lookup[i-1] > lookup[i] ) lookup[i-1] = lookup[i]; } /*! Return a list of atom indices in the MiniMol objects, and symop numbers, of atoms within the previously specified radius of the given coordinate. The function always returns all atoms within the specified radius, but also some beyond it. This function is very fast. \param co The coordinate about which to search. \param rad The radius to search. \return A vector of atom indices near the given coordinate. */ std::vector MAtomNonBond::atoms_near( const clipper::Coord_orth& co, double rad ) const { std::vector result; Coord_grid cg = co.coord_frac(cell).coord_grid(grid); Coord_grid c; int d = Util::intc( rad/rad_ - 1.0e-4 ); int gi; for ( int u = cg.u()-d; u <= cg.u()+d; u++ ) for ( int v = cg.v()-d; v <= cg.v()+d; v++ ) for ( int w = cg.w()-d; w <= cg.w()+d; w++ ) { gi = Coord_grid(u,v,w).unit(grid).index(grid); for ( int i = lookup[gi]; i < lookup[gi+1]; i++ ) result.push_back( atoms[i] ); } return result; } /*! Return a list of atom indices in the MiniMol objects, and symop numbers, of atoms within the previously specified radius of the given coordinate. The function only returns atoms within the specified radius. This function is very fast. \param co The coordinate about which to search. \param rad The radius to search. \return A vector of atom indices near the given coordinate. */ std::vector MAtomNonBond::operator() ( const clipper::Coord_orth& co, double rad ) const { std::vector result; std::vector atoms = atoms_near( co, rad ); const MiniMol& mol = *mol_; Coord_frac f1, f2; f1 = co.coord_frac(cell); for ( int i = 0; i < atoms.size(); i++ ) { f2 = spgr.symop(atoms[i].symmetry()) * mol[atoms[i].polymer()][atoms[i].monomer()][atoms[i].atom()].coord_orth().coord_frac(cell); double l2 = ( f2.lattice_copy_near( f1 ) - f1 ).lengthsq( cell ); if ( l2 < rad*rad ) result.push_back( atoms[i] ); } return result; } void MAtomNonBond::debug() const { std::cout << grid.size() << "\t" << atoms.size() << "\n"; for ( int i = 0; i < lookup.size(); i++ ) std::cout << i << "\t" << lookup[i] << "\n"; } } // namespace clipper clipper/clipper/minimol/minimol_utils.h000644 000765 000000 00000011230 11766652736 020560 0ustar00ccbwheel000000 000000 /*! \file minimol_utils.h Header file for minimol utils */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MINIMOL_UTILS #define CLIPPER_MINIMOL_UTILS #include "minimol.h" namespace clipper { //! Class for holding the indices of an atom within a MiniMol molecule class /*! The indices remain valid only while no changes are made to the MiniMol object. */ class MAtomIndex { public: //! null constructor MAtomIndex() { p = -1; } //! constructor: from polymer, monomer and atom numbers. MAtomIndex( const int& polymer, const int& monomer, const int& atom ) : p(polymer), m(monomer), a(atom) {} //! test if object has been initialised bool is_null() const { return p >= 0; } const int& polymer() const { return p; } //!< return polymer index const int& monomer() const { return m; } //!< return monomer index const int& atom() const { return a; } //!< return atom index friend inline bool operator < ( MAtomIndex i1, MAtomIndex i2 ) { return ( i1.p < i2.p || ( i1.p == i2.p && ( i1.m < i2.m || ( i1.m == i2.m && i1.a < i2.a ) ) ) ); } private: int p, m, a; }; //! Class for holding the indices of an atom within a MiniMol molecule class /*! The indices remain valid only while no changes are made to the MiniMol object. This class can also hold the number of a symmetry operator. */ class MAtomIndexSymmetry : public MAtomIndex { public: //! null constructor MAtomIndexSymmetry() {} //! constructor: from polymer, monomer and atom numbers. MAtomIndexSymmetry( const int& polymer, const int& monomer, const int& atom , const int& symm ) : MAtomIndex(polymer,monomer,atom), s(symm) {} const int& symmetry() const { return s; } //!< return symmetry index private: int s; }; //! Find atoms in the vicinity of some coordinate in real space /*! Uses a fast non-bonded atom search. */ class MAtomNonBond { public: //! null constructor MAtomNonBond() {} //! constructor: from MiniMol and grid radius MAtomNonBond( const clipper::MiniMol& mol, double rad = 5.0 ); //! get a list of atoms in the rough vicinity of a coordinate std::vector atoms_near( const clipper::Coord_orth& co, double rad ) const; std::vector operator() ( const clipper::Coord_orth& co, double rad ) const; void debug() const; private: const MiniMol* mol_; double rad_; Spacegroup spgr; Cell cell; Grid_sampling grid; std::vector lookup; std::vector atoms; }; } // namespace clipper #endif clipper/clipper/fortran/f_interface.cpp000644 000765 000000 00000005116 11766652736 020511 0ustar00ccbwheel000000 000000 #include #include #include "config.h" extern "C" { /* Input to this function is spacegroup, cell, atom list, and a list of HKLs for which structure factors are to be calculated. Output is the F's and phi's for those HKLs. */ #define SFCALC_F77 F77_FUNC(sfcalc,SFCALC) void SFCALC_F77( const int* fspgr, const float* fcell, const int* natom, const float* x, const float* y, const float* z, const float* occ, const float* b, const int* atno, const int* nref, const int* h, const int* k, const int* l, float* fc, float* phic ) { char atmnames[][4] = { "H" ,"He","Li","Be","B" ,"C" ,"N" ,"O" ,"F" ,"Ne","Na","Mg","Al","Si","P" ,"S" ,"Cl","Ar","K" ,"Ca","Sc","Ti","V" ,"Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y" ,"Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I" ,"Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W" ,"Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U" ,"Np","Pu","Am","Cm","Bk","Cf" }; // make crystal info clipper::Spacegroup spgr = clipper::Spacegroup( clipper::Spgr_descr( *fspgr ) ); clipper::Cell cell = clipper::Cell( clipper::Cell_descr( fcell[0], fcell[1], fcell[2], fcell[3], fcell[4], fcell[5] ) ); double slim = 0.0; for ( int i = 0; i < *nref; i++ ) slim = clipper::Util::max(slim,clipper::HKL(h[i],k[i],l[i]).invresolsq(cell)); clipper::Resolution reso( 0.999/sqrt(slim) ); std::cout << " Spacegroup " << spgr.symbol_hall() << " \t " << spgr.symbol_hm() << "\n"; std::cout << cell.format() << "\n"; std::cout << " Resolution " << reso.limit() << " A \n"; // make atom list std::vector atomvec; for ( int i = 0; i < *natom; i++ ) { clipper::Atom atm; atm.set_coord_orth( clipper::Coord_orth( x[i], y[i], z[i] ) ); atm.set_occupancy( occ[i] ); atm.set_u_iso( clipper::Util::b2u( b[i] ) ); atm.set_element( clipper::String( atmnames[ atno[i] ] ) ); atomvec.push_back( atm ); } clipper::Atom_list atoms( atomvec ); // make reflection list clipper::HKL_info hkls( spgr, cell, reso, true ); clipper::HKL_data fphi( hkls ); // do structure factor calculation clipper::SFcalc_iso_fft sfc; sfc( fphi, atoms ); // extract the results for ( int i = 0; i < *nref; i++ ) { clipper::HKL hkl( h[i], k[i], l[i] ); clipper::data32::F_phi dat = fphi[hkl]; if ( !dat.missing() ) { fc[i] = dat.f(); phic[i] = dat.phi(); } else { fc[i] = phic[i] = 0.0; } } } } clipper/clipper/core/.clipper_util.h.swp000644 000765 000000 00000040000 12052734235 020516 0ustar00ccbwheel000000 000000 b0VIM 7.2ÞUÛO5Ïþò¸ccbrcccp4ws003.rc-harwell.ac.uk/Users/Shared/trunk/clipper/clipper/core/clipper_util.h 3210#"! UtpNÿÿÿÿÿÿÿÿFO1•ade¹N㶳so)嫧_Ð ‰ C  ¿ w 5 î Ç Ã y 3 ê ¹ µ k  Ò ¾ º q 1 êµ±m#ÙF/.-âáàÎÌË·s. ÿÍ›‘mNÏ°~2¥YÌ| ¹¸ //! fast test for null floating value - only works if set from Util::null() inline static bool is_null( const ftype32& f ) { U32 u1,u2; u1.f = f; u2.f = nanf_; return ( u1.i == u2.i ); } //! fast test for null floating value - only works if set from Util::null() inline static void set_null( ftype64& f ) { U64* const u1=(U64* const)&f; const U64* const u2=(const U64* const)&nand_; u1->i = u2->i; } //! set null floating value - a specific value of NaN used for missings inline static void set_null( ftype32& f ) { U32* const u1=(U32* const)&f; const U32* const u2=(const U32* const)&nanf_; u1->i = u2->i; } //! set null floating value - a specific value of NaN used for missings static const double& nand() { return nand_; } //! fast Util::nan() value static const float& nanf() { return nanf_; } //! fast Util::nan() value static const ftype& nan() { return nan_; } //! fast Util::nan() value Util(); //!< null constructor public: typedef union { uitype64 i; ftype64 f; } U64; typedef union { uitype32 i; ftype32 f; } U32; private: { class Util using Util:: */ You should never need to instantiate this class: Refer to members /*! This class holds a set of useful static functions and values. //! Utility class{namespace clipper#include "clipper_precision.h"#define CLIPPER_UTIL#ifndef CLIPPER_UTIL//L MA 02111-1307 USA//L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,//L The GNU Lesser General Public can also be obtained by writing to the//L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.//L Lesser General Public License along with this library; if not, write//L You should have received a copy of the CCP4 licence and/or GNU//L//L Lesser General Public License for more details.//L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU//L WITHOUT ANY WARRANTY; without even the implied warranty of//L This library is distributed in the hope that it will be useful, but//L//L later version.//L Foundation; either version 2.1 of the License, or (at your option) any//L the GNU Lesser General Public License as published by the Free Software//L You can redistribute it and/or modify the library under the terms of//L//L other terms, please contact the maintainer.//L with the GNU General Public Licence (GPL). If you wish to negotiate//L any additional restriction, and so does not affect compatibility//L Note that this clause grants an additional right and does not impose//L//L not covered by this licence.)'//L distribute source or object code to those portions of the work//L Library you must distribute those, but you do not need to//L changes were used in the work. (i.e. If you make changes to the//L machine-readable source code for the Library including whatever//L provide public access to the complete corresponding//L version of the Library is used in it, and that you include or//L prominent notice with each copy of the work that the specified//L that work under terms of your choice, provided that you give//L produce a work containing portions of the Library, and distribute//L `You may also combine or link a "work that uses the Library" to//L//L Licence (LGPL) with the following additional clause://L and conditions of version 2.1 of the GNU Lesser General Public//L This library is free software and is distributed under the terms//L//C Copyright (C) 2000-2006 Kevin Cowtan and University of York*/ Header file for clipper helper functions/*! \file lib/clipper_util.hadëË1ß”R3$ܨnCB7ó ¹ ¤ h S  ï Å ¡ w v k B  ï É £ z M  é ½ ‘ e 9 Û ¬ } N  ðëêÓÒËÊ#endif} // namespace clipper }; static ftype sim_r; //!< invsim fn param static ftype sim_q; //!< invsim fn param static ftype sim_p; //!< invsim fn param static ftype sim_g; //!< invsim fn param static ftype sim_C; //!< invsim fn param static ftype sim_B; //!< invsim fn param static ftype sim_A; //!< invsim fn param static ftype sim_e; //!< sim fn param static ftype sim_d; //!< sim fn param static ftype sim_c; //!< sim fn param static ftype sim_b; //!< sim fn param static ftype sim_a; //!< sim fn param static ftype d2rad_; //!< degree-radian conversion static ftype eightpi2_; //!< eight*pi*pi static ftype twopi2_; //!< two*pi*pi static ftype twopi_; //!< two*pi static ftype onepi_; //!< one*pi static ftype nan_; //!< ftype nan static double nand_; //!< double NaN static float nanf_; //!< float NaN private: static ftype rad2d( const ftype& x ); //! degree-to-radian conversion static ftype d2rad( const ftype& x ); //! degree-to-radian conversion inline static const ftype& eightpi2() { return eightpi2_; } //! 8 pi squared inline static const ftype& twopi2() { return twopi2_; } //! 2 pi squared inline static const ftype& twopi() { return twopi_; } //! 2 pi inline static const ftype& pi() { return onepi_; } //! pi { return T(floor(sqrt(ftype(n)))); } template inline static T isqrt( const T& n ) //! Integer square root (returns floor of sqrt) template inline static T sqr( const T& a ) { return a*a; } //! square { c = a; a = b; b = c; } template inline static void swap( T& a, T& b, T& c ) //! swap the contents of two objects, using third as store (for speed) { T c = a; a = b; b = c; }clipper/clipper/core/atomsf.cpp000644 000765 000000 00000142411 11766652736 017012 0ustar00ccbwheel000000 000000 /* atomsf.cpp: implementation file for atomic scattering factors */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "atomsf.h" namespace clipper { namespace data { /* This implementation uses the coefficients from Waasmaier & Kirfel (1995), Acta Cryst. A51, 416-431. The source data can be found at: ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/sfac.dat */ struct SFdata { char name[8]; ftype64 a[6]; ftype64 b[6]; }; SFdata sfdata[] = { {"H" ,{ 0.413048, 0.294953, 0.187491, 0.080701, 0.023736, 0.000049}, { 15.569946, 32.398468, 5.711404, 61.889874, 1.334118, 0.000000}}, {"He" ,{ 0.732354, 0.753896, 0.283819, 0.190003, 0.039139, 0.000487}, { 11.553918, 4.595831, 1.546299, 26.463964, 0.377523, 0.000000}}, {"Li" ,{ 0.974637, 0.158472, 0.811855, 0.262416, 0.790108, 0.002542}, { 4.334946, 0.342451, 97.102966,201.363831, 1.409234, 0.000000}}, {"Be" ,{ 1.533712, 0.638283, 0.601052, 0.106139, 1.118414, 0.002511}, { 42.662079, 0.595420, 99.106499, 0.151340, 1.843093, 0.000000}}, {"B" ,{ 2.085185, 1.064580, 1.062788, 0.140515, 0.641784, 0.003823}, { 23.494068, 1.137894, 61.238976, 0.114886, 0.399036, 0.000000}}, {"C" ,{ 2.657506, 1.078079, 1.490909, -4.241070, 0.713791, 4.297983}, { 14.780758, 0.776775, 42.086842, -0.000294, 0.239535, 0.000000}}, {"N" ,{ 11.893780, 3.277479, 1.858092, 0.858927, 0.912985,-11.804902}, { 0.000158, 10.232723, 30.344690, 0.656065, 0.217287, 0.000000}}, {"O" ,{ 2.960427, 2.508818, 0.637853, 0.722838, 1.142756, 0.027014}, { 14.182259, 5.936858, 0.112726, 34.958481, 0.390240, 0.000000}}, {"F" ,{ 3.511943, 2.772244, 0.678385, 0.915159, 1.089261, 0.032557}, { 10.687859, 4.380466, 0.093982, 27.255203, 0.313066, 0.000000}}, {"Ne" ,{ 4.183749, 2.905726, 0.520513, 1.135641, 1.228065, 0.025576}, { 8.175457, 3.252536, 0.063295, 21.813910, 0.224952, 0.000000}}, {"Na" ,{ 4.910127, 3.081783, 1.262067, 1.098938, 0.560991, 0.079712}, { 3.281434, 9.119178, 0.102763,132.013947, 0.405878, 0.000000}}, {"Mg" ,{ 4.708971, 1.194814, 1.558157, 1.170413, 3.239403, 0.126842}, { 4.875207,108.506081, 0.111516, 48.292408, 1.928171, 0.000000}}, {"Al" ,{ 4.730796, 2.313951, 1.541980, 1.117564, 3.154754, 0.139509}, { 3.628931, 43.051167, 0.095960,108.932388, 1.555918, 0.000000}}, {"Si" ,{ 5.275329, 3.191038, 1.511514, 1.356849, 2.519114, 0.145073}, { 2.631338, 33.730728, 0.081119, 86.288643, 1.170087, 0.000000}}, {"P" ,{ 1.950541, 4.146930, 1.494560, 1.522042, 5.729711, 0.155233}, { 0.908139, 27.044952, 0.071280, 67.520187, 1.981173, 0.000000}}, {"S" ,{ 6.372157, 5.154568, 1.473732, 1.635073, 1.209372, 0.154722}, { 1.514347, 22.092527, 0.061373, 55.445175, 0.646925, 0.000000}}, {"Cl" ,{ 1.446071, 6.870609, 6.151801, 1.750347, 0.634168, 0.146773}, { 0.052357, 1.193165, 18.343416, 46.398396, 0.401005, 0.000000}}, {"Ar" ,{ 7.188004, 6.638454, 0.454180, 1.929593, 1.523654, 0.265954}, { 0.956221, 15.339877, 15.339862, 39.043823, 0.062409, 0.000000}}, {"K" ,{ 8.163991, 7.146945, 1.070140, 0.877316, 1.486434, 0.253614}, { 12.816323, 0.808945,210.327011, 39.597652, 0.052821, 0.000000}}, {"Ca" ,{ 8.593655, 1.477324, 1.436254, 1.182839, 7.113258, 0.196255}, { 10.460644, 0.041891, 81.390381,169.847839, 0.688098, 0.000000}}, {"Sc" ,{ 1.476566, 1.487278, 1.600187, 9.177463, 7.099750, 0.157765}, { 53.131023, 0.035325,137.319489, 9.098031, 0.602102, 0.000000}}, {"Ti" ,{ 9.818524, 1.522646, 1.703101, 1.768774, 7.082555, 0.102473}, { 8.001879, 0.029763, 39.885422,120.157997, 0.532405, 0.000000}}, {"V" ,{ 10.473575, 1.547881, 1.986381, 1.865616, 7.056250, 0.067744}, { 7.081940, 0.026040, 31.909672,108.022842, 0.474882, 0.000000}}, {"Cr" ,{ 11.007069, 1.555477, 2.985293, 1.347855, 7.034779, 0.065510}, { 6.366281, 0.023987, 23.244839,105.774498, 0.429369, 0.000000}}, {"Mn" ,{ 11.709542, 1.733414, 2.673141, 2.023368, 7.003180, -0.147293}, { 5.597120, 0.017800, 21.788420, 89.517914, 0.383054, 0.000000}}, {"Fe" ,{ 12.311098, 1.876623, 3.066177, 2.070451, 6.975185, -0.304931}, { 5.009415, 0.014461, 18.743040, 82.767876, 0.346506, 0.000000}}, {"Co" ,{ 12.914510, 2.481908, 3.466894, 2.106351, 6.960892, -0.936572}, { 4.507138, 0.009126, 16.438129, 76.987320, 0.314418, 0.000000}}, {"Ni" ,{ 13.521865, 6.947285, 3.866028, 2.135900, 4.284731, -2.762697}, { 4.077277, 0.286763, 14.622634, 71.966080, 0.004437, 0.000000}}, {"Cu" ,{ 14.014192, 4.784577, 5.056806, 1.457971, 6.932996, -3.254477}, { 3.738280, 0.003744, 13.034982, 72.554794, 0.265666, 0.000000}}, {"Zn" ,{ 14.741002, 6.907748, 4.642337, 2.191766, 38.424042,-36.915829}, { 3.388232, 0.243315, 11.903689, 63.312130, 0.000397, 0.000000}}, {"Ga" ,{ 15.758946, 6.841123, 4.121016, 2.714681, 2.395246, -0.847395}, { 3.121754, 0.226057, 12.482196, 66.203621, 0.007238, 0.000000}}, {"Ge" ,{ 16.540613, 1.567900, 3.727829, 3.345098, 6.785079, 0.018726}, { 2.866618, 0.012198, 13.432163, 58.866047, 0.210974, 0.000000}}, {"As" ,{ 17.025642, 4.503441, 3.715904, 3.937200, 6.790175, -2.984117}, { 2.597739, 0.003012, 14.272119, 50.437996, 0.193015, 0.000000}}, {"Se" ,{ 17.354071, 4.653248, 4.259489, 4.136455, 6.749163, -3.160982}, { 2.349787, 0.002550, 15.579460, 45.181202, 0.177432, 0.000000}}, {"Br" ,{ 17.550570, 5.411882, 3.937180, 3.880645, 6.707793, -2.492088}, { 2.119226, 16.557184, 0.002481, 42.164009, 0.162121, 0.000000}}, {"Kr" ,{ 17.655279, 6.848105, 4.171004, 3.446760, 6.685200, -2.810592}, { 1.908231, 16.606236, 0.001598, 39.917473, 0.146896, 0.000000}}, {"Rb" ,{ 8.123134, 2.138042, 6.761702, 1.156051, 17.679546, 1.139548}, { 15.142385, 33.542667, 0.129372,224.132507, 1.713368, 0.000000}}, {"Sr" ,{ 17.730219, 9.795867, 6.099763, 2.620025, 0.600053, 1.140251}, { 1.563060, 14.310868, 0.120574,135.771317, 0.120574, 0.000000}}, {"Y" ,{ 17.792040, 10.253252, 5.714949, 3.170516, 0.918251, 1.131787}, { 1.429691, 13.132816, 0.112173,108.197029, 0.112173, 0.000000}}, {"Zr" ,{ 17.859772, 10.911038, 5.821115, 3.512513, 0.746965, 1.124859}, { 1.310692, 12.319285, 0.104353, 91.777542, 0.104353, 0.000000}}, {"Nb" ,{ 17.958399, 12.063054, 5.007015, 3.287667, 1.531019, 1.123452}, { 1.211590, 12.246687, 0.098615, 75.011948, 0.098615, 0.000000}}, {"Mo" ,{ 6.236218, 17.987711, 12.973127, 3.451426, 0.210899, 1.108770}, { 0.090780, 1.108310, 11.468720, 66.684151, 0.090780, 0.000000}}, {"Tc" ,{ 17.840963, 3.428236, 1.373012, 12.947364, 6.335469, 1.074784}, { 1.005729, 41.901382,119.320541, 9.781542, 0.083391, 0.000000}}, {"Ru" ,{ 6.271624, 17.906738, 14.123269, 3.746008, 0.908235, 1.043992}, { 0.077040, 0.928222, 9.555345, 35.860680,123.552246, 0.000000}}, {"Rh" ,{ 6.216648, 17.919739, 3.854252, 0.840326, 15.173498, 0.995452}, { 0.070789, 0.856121, 33.889484,121.686691, 9.029517, 0.000000}}, {"Pd" ,{ 6.121511, 4.784063, 16.631683, 4.318258, 13.246773, 0.883099}, { 0.062549, 0.784031, 8.751391, 34.489983, 0.784031, 0.000000}}, {"Ag" ,{ 6.073874, 17.155437, 4.173344, 0.852238, 17.988686, 0.756603}, { 0.055333, 7.896512, 28.443739,110.376106, 0.716809, 0.000000}}, {"Cd" ,{ 6.080986, 18.019468, 4.018197, 1.303510, 17.974669, 0.603504}, { 0.048990, 7.273646, 29.119284, 95.831207, 0.661231, 0.000000}}, {"In" ,{ 6.196477, 18.816183, 4.050479, 1.638929, 17.962912, 0.333097}, { 0.042072, 6.695665, 31.009790,103.284348, 0.610714, 0.000000}}, {"Sn" ,{ 19.325171, 6.281571, 4.498866, 1.856934, 17.917318, 0.119024}, { 6.118104, 0.036915, 32.529045, 95.037186, 0.565651, 0.000000}}, {"Sb" ,{ 5.394956, 6.549570, 19.650681, 1.827820, 17.867832, -0.290506}, { 33.326523, 0.030974, 5.564929, 87.130966, 0.523992, 0.000000}}, {"Te" ,{ 6.660302, 6.940756, 19.847015, 1.557175, 17.802427, -0.806668}, { 33.031654, 0.025750, 5.065547, 84.101616, 0.487660, 0.000000}}, {"I" ,{ 19.884502, 6.736593, 8.110516, 1.170953, 17.548716, -0.448811}, { 4.628591, 0.027754, 31.849096, 84.406387, 0.463550, 0.000000}}, {"Xe" ,{ 19.978920, 11.774945, 9.332182, 1.244749, 17.737501, -6.065902}, { 4.143356, 0.010142, 28.796200, 75.280685, 0.413616, 0.000000}}, {"Cs" ,{ 17.418674, 8.314444, 10.323193, 1.383834, 19.876251, -2.322802}, { 0.399828, 0.016872, 25.605827,233.339676, 3.826915, 0.000000}}, {"Ba" ,{ 19.747343, 17.368477, 10.465718, 2.592602, 11.003653, -5.183497}, { 3.481823, 0.371224, 21.226641,173.834274, 0.010719, 0.000000}}, {"La" ,{ 19.966019, 27.329655, 11.018425, 3.086696, 17.335455,-21.745489}, { 3.197408, 0.003446, 19.955492,141.381973, 0.341817, 0.000000}}, {"Ce" ,{ 17.355122, 43.988499, 20.546650, 3.130670, 11.353665,-38.386017}, { 0.328369, 0.002047, 3.088196,134.907654, 18.832960, 0.000000}}, {"Pr" ,{ 21.551311, 17.161730, 11.903859, 2.679103, 9.564197, -3.871068}, { 2.995675, 0.312491, 17.716705,152.192825, 0.010468, 0.000000}}, {"Nd" ,{ 17.331244, 62.783924, 12.160097, 2.663483, 22.239950,-57.189842}, { 0.300269, 0.001320, 17.026001,148.748993, 2.910268, 0.000000}}, {"Pm" ,{ 17.286388, 51.560162, 12.478557, 2.675515, 22.960947,-45.973682}, { 0.286620, 0.001550, 16.223755,143.984512, 2.796480, 0.000000}}, {"Sm" ,{ 23.700363, 23.072214, 12.777782, 2.684217, 17.204367,-17.452166}, { 2.689539, 0.003491, 15.495437,139.862473, 0.274536, 0.000000}}, {"Eu" ,{ 17.186195, 37.156837, 13.103387, 2.707246, 24.419271,-31.586687}, { 0.261678, 0.001995, 14.787360,134.816299, 2.581883, 0.000000}}, {"Gd" ,{ 24.898117, 17.104952, 13.222581, 3.266152, 48.995213,-43.505684}, { 2.435028, 0.246961, 13.996325,110.863091, 0.001383, 0.000000}}, {"Tb" ,{ 25.910013, 32.344139, 13.765117, 2.751404, 17.064405,-26.851971}, { 2.373912, 0.002034, 13.481969,125.836510, 0.236916, 0.000000}}, {"Dy" ,{ 26.671785, 88.687576, 14.065445, 2.768497, 17.067781,-83.279831}, { 2.282593, 0.000665, 12.920230,121.937187, 0.225531, 0.000000}}, {"Ho" ,{ 27.150190, 16.999819, 14.059334, 3.386979, 46.546471,-41.165253}, { 2.169660, 0.215414, 12.213148,100.506783, 0.001211, 0.000000}}, {"Er" ,{ 28.174887, 82.493271, 14.624002, 2.802756, 17.018515,-77.135223}, { 2.120995, 0.000640, 11.915256,114.529938, 0.207519, 0.000000}}, {"Tm" ,{ 28.925894, 76.173798, 14.904704, 2.814812, 16.998117,-70.839813}, { 2.046203, 0.000656, 11.465375,111.411980, 0.199376, 0.000000}}, {"Yb" ,{ 29.676760, 65.624069, 15.160854, 2.830288, 16.997850,-60.313812}, { 1.977630, 0.000720, 11.044622,108.139153, 0.192110, 0.000000}}, {"Lu" ,{ 30.122866, 15.099346, 56.314899, 3.540980, 16.943729,-51.049416}, { 1.883090, 10.342764, 0.000780, 89.559250, 0.183849, 0.000000}}, {"Hf" ,{ 30.617033, 15.145351, 54.933548, 4.096253, 16.896156,-49.719837}, { 1.795613, 9.934469, 0.000739, 76.189705, 0.175914, 0.000000}}, {"Ta" ,{ 31.066359, 15.341823, 49.278297, 4.577665, 16.828321,-44.119026}, { 1.708732, 9.618455, 0.000760, 66.346199, 0.168002, 0.000000}}, {"W" ,{ 31.507900, 15.682498, 37.960129, 4.885509, 16.792112,-32.864574}, { 1.629485, 9.446448, 0.000898, 59.980675, 0.160798, 0.000000}}, {"Re" ,{ 31.888456, 16.117104, 42.390297, 5.211669, 16.767591,-37.412682}, { 1.549238, 9.233474, 0.000689, 54.516373, 0.152815, 0.000000}}, {"Os" ,{ 32.210297, 16.678440, 48.559906, 5.455839, 16.735533,-43.677956}, { 1.473531, 9.049695, 0.000519, 50.210201, 0.145771, 0.000000}}, {"Ir" ,{ 32.004436, 1.975454, 17.070105, 15.939454, 5.990003, 4.018893}, { 1.353767, 81.014175, 0.128093, 7.661196, 26.659403, 0.000000}}, {"Pt" ,{ 31.273891, 18.445440, 17.063745, 5.555933, 1.575270, 4.050394}, { 1.316992, 8.797154, 0.124741, 40.177994, 1.316997, 0.000000}}, {"Au" ,{ 16.777390, 19.317156, 32.979683, 5.595453, 10.576854, -6.279078}, { 0.122737, 8.621570, 1.256902, 38.008820, 0.000601, 0.000000}}, {"Hg" ,{ 16.839890, 20.023823, 28.428564, 5.881564, 4.714706, 4.076478}, { 0.115905, 8.256927, 1.195250, 39.247227, 1.195250, 0.000000}}, {"Tl" ,{ 16.630795, 19.386616, 32.808571, 1.747191, 6.356862, 4.066939}, { 0.110704, 7.181401, 1.119730, 90.660263, 26.014978, 0.000000}}, {"Pb" ,{ 16.419567, 32.738590, 6.530247, 2.342742, 19.916475, 4.049824}, { 0.105499, 1.055049, 25.025890, 80.906593, 6.664449, 0.000000}}, {"Bi" ,{ 16.282274, 32.725136, 6.678302, 2.694750, 20.576559, 4.040914}, { 0.101180, 1.002287, 25.714146, 77.057549, 6.291882, 0.000000}}, {"Po" ,{ 16.289164, 32.807171, 21.095163, 2.505901, 7.254589, 4.046556}, { 0.098121, 0.966265, 6.046622, 76.598068, 28.096128, 0.000000}}, {"At" ,{ 16.011461, 32.615547, 8.113899, 2.884082, 21.377867, 3.995684}, { 0.092639, 0.904416, 26.543257, 68.372963, 5.499512, 0.000000}}, {"Rn" ,{ 16.070229, 32.641106, 21.489658, 2.299218, 9.480184, 4.020977}, { 0.090437, 0.876409, 5.239687, 69.188477, 27.632641, 0.000000}}, {"Fr" ,{ 16.007385, 32.663830, 21.594351, 1.598497, 11.121192, 4.003472}, { 0.087031, 0.840187, 4.954467,199.805801, 26.905106, 0.000000}}, {"Ra" ,{ 32.563690, 21.396671, 11.298093, 2.834688, 15.914965, 3.981773}, { 0.801980, 4.590666, 22.758972,160.404388, 0.083544, 0.000000}}, {"Ac" ,{ 15.914053, 32.535042, 21.553976, 11.433394, 3.612409, 3.939212}, { 0.080511, 0.770669, 4.352206, 21.381622,130.500748, 0.000000}}, {"Th" ,{ 15.784024, 32.454899, 21.849222, 4.239077, 11.736191, 3.922533}, { 0.077067, 0.735137, 4.097976,109.464111, 20.512138, 0.000000}}, {"Pa" ,{ 32.740208, 21.973675, 12.957398, 3.683832, 15.744058, 3.886066}, { 0.709545, 4.050881, 19.231543,117.255005, 0.074040, 0.000000}}, {"U" ,{ 15.679275, 32.824306, 13.660459, 3.687261, 22.279434, 3.854444}, { 0.071206, 0.681177, 18.236156,112.500038, 3.930325, 0.000000}}, {"Np" ,{ 32.999901, 22.638077, 14.219973, 3.672950, 15.683245, 3.769391}, { 0.657086, 3.854918, 17.435474,109.464485, 0.068033, 0.000000}}, {"Pu" ,{ 33.281178, 23.148544, 15.153755, 3.031492, 15.704215, 3.664200}, { 0.634999, 3.856168, 16.849735,121.292038, 0.064857, 0.000000}}, {"Am" ,{ 33.435162, 23.657259, 15.576339, 3.027023, 15.746100, 3.541160}, { 0.612785, 3.792942, 16.195778,117.757004, 0.061755, 0.000000}}, {"Cm" ,{ 15.804837, 33.480801, 24.150198, 3.655563, 15.499866, 3.390840}, { 0.058619, 0.590160, 3.674720,100.736191, 15.408296, 0.000000}}, {"Bk" ,{ 15.889072, 33.625286, 24.710381, 3.707139, 15.839268, 3.213169}, { 0.055503, 0.569571, 3.615472, 97.694786, 14.754303, 0.000000}}, {"Cf" ,{ 33.794075, 25.467693, 16.048487, 3.657525, 16.008982, 3.005326}, { 0.550447, 3.581973, 14.357388, 96.064972, 0.052450, 0.000000}}, {"H1-" ,{ 0.702260, 0.763666, 0.248678, 0.261323, 0.023017, 0.000425}, { 23.945604, 74.897919, 6.773289,233.583450, 1.337531, 0.000000}}, {"Li1+",{ 0.432724, 0.549257, 0.376575, -0.336481, 0.976060, 0.001764}, { 0.260367, 1.042836, 7.885294, 0.260368, 3.042539, 0.000000}}, {"Be2+",{ 3.055430, -2.372617, 1.044914, 0.544233, 0.381737, -0.653773}, { 0.001226, 0.001227, 1.542106, 0.456279, 4.047479, 0.000000}}, {"Cval",{ 1.258489, 0.728215, 1.119856, 2.168133, 0.705239, 0.019722}, { 10.683769, 0.208177, 0.836097, 24.603704, 58.954273, 0.000000}}, {"O1-" ,{ 3.106934, 3.235142, 1.148886, 0.783981, 0.676953, 0.046136}, { 19.868080, 6.960252, 0.170043, 65.693512, 0.630757, 0.000000}}, {"O2-" ,{ 3.990247, 2.300563, 0.607200, 1.907882, 1.167080, 0.025429}, { 16.639956, 5.636819, 0.108493, 47.299709, 0.379984, 0.000000}}, {"F1-" ,{ 0.457649, 3.841561, 1.432771, 0.801876, 3.395041, 0.069525}, { 0.917243, 5.507803, 0.164955, 51.076206, 15.821679, 0.000000}}, {"Na1+",{ 3.148690, 4.073989, 0.767888, 0.995612, 0.968249, 0.045300}, { 2.594987, 6.046925, 0.070139, 14.122657, 0.217037, 0.000000}}, {"Mg2+",{ 3.062918, 4.135106, 0.853742, 1.036792, 0.852520, 0.058851}, { 2.015803, 4.417941, 0.065307, 9.669710, 0.187818, 0.000000}}, {"Al3+",{ 4.132015, 0.912049, 1.102425, 0.614876, 3.219136, 0.019397}, { 3.528641, 7.378344, 0.133708, 0.039065, 1.644728, 0.000000}}, {"Siva",{ 2.879033, 3.072960, 1.515981, 1.390030, 4.995051, 0.146030}, { 1.239713, 38.706276, 0.081481, 93.616333, 2.770293, 0.000000}}, {"Si4+",{ 3.676722, 3.828496, 1.258033, 0.419024, 0.720421, 0.097266}, { 1.446851, 3.013144, 0.064397, 0.206254, 5.970222, 0.000000}}, {"Cl1-",{ 1.061802, 7.139886, 6.524271, 2.355626, 35.829403,-34.916603}, { 0.144727, 1.171795, 19.467655, 60.320301, 0.000436, 0.000000}}, {"K1+" ,{-17.609339, 1.494873, 7.150305, 10.899569, 15.808228, 0.257164}, { 18.840979, 0.053453, 0.812940, 22.264105, 14.351593, 0.000000}}, {"Ca2+",{ 8.501441, 12.880483, 9.765095, 7.156669, 0.711160,-21.013187}, { 10.525848, -0.004033, 0.010692, 0.684443, 27.231771, 0.000000}}, {"Sc3+",{ 7.104348, 1.511488,-53.669773, 38.404816, 24.532240, 0.118642}, { 0.601957, 0.033386, 12.572138, 10.859736, 14.125230, 0.000000}}, {"Ti2+",{ 7.040119, 1.496285, 9.657304, 0.006534, 1.649561, 0.150362}, { 0.537072, 0.031914, 8.009958,201.800293, 24.039482, 0.000000}}, {"Ti3+",{ 36.587933, 7.230255, -9.086077, 2.084594, 17.294008,-35.111282}, { 0.000681, 0.522262, 5.262317, 15.881716, 6.149805, 0.000000}}, {"Ti4+",{ 45.355537, 7.092900, 7.483858,-43.498817, 1.678915, -0.110628}, { 9.252186, 0.523046, 13.082852, 10.193876, 0.023064, 0.000000}}, {"V2+" ,{ 7.754356, 2.064100, 2.576998, 2.011404, 7.126177, -0.533379}, { 7.066315, 0.014993, 7.066308, 22.055786, 0.467568, 0.000000}}, {"V3+" ,{ 9.958480, 1.596350, 1.483442,-10.846044, 17.332867, 0.474921}, { 6.763041, 0.056895, 17.750029, 0.328826, 0.388013, 0.000000}}, {"V5+" ,{ 15.575018, 8.448095, 1.612040, -9.721855, 1.534029, 0.552676}, { 0.682708, 5.566640, 10.527077, 0.907961, 0.066667, 0.000000}}, {"Cr2+",{ 10.598877, 1.565858, 2.728280, 0.098064, 6.959321, 0.049870}, { 6.151846, 0.023519, 17.432816, 54.002388, 0.426301, 0.000000}}, {"Cr3+",{ 7.989310, 1.765079, 2.627125, 1.829380, 6.980908, -0.192123}, { 6.068867, 0.018342, 6.068887, 16.309284, 0.420864, 0.000000}}, {"Mn2+",{ 11.287712, 26.042414, 3.058096, 0.090258, 7.088306,-24.566132}, { 5.506225, 0.000774, 16.158575, 54.766354, 0.375580, 0.000000}}, {"Mn3+",{ 6.926972, 2.081342, 11.128379, 2.375107, -0.419287, -0.093713}, { 0.378315, 0.015054, 5.379957, 14.429586, 0.004939, 0.000000}}, {"Mn4+",{ 12.409131, 7.466993, 1.809947,-12.138477, 10.780248, 0.672146}, { 0.300400, 0.112814, 12.520756, 0.168653, 5.173237, 0.000000}}, {"Fe2+",{ 11.776765, 11.165097, 3.533495, 0.165345, 7.036932, -9.676919}, { 4.912232, 0.001748, 14.166556, 42.381958, 0.341324, 0.000000}}, {"Fe3+",{ 9.721638, 63.403847, 2.141347, 2.629274, 7.033846,-61.930725}, { 4.869297, 0.000293, 4.867602, 13.539076, 0.338520, 0.000000}}, {"Co2+",{ 6.993840, 26.285812, 12.254289, 0.246114, 4.017407,-24.796852}, { 0.310779, 0.000684, 4.400528, 35.741447, 12.536393, 0.000000}}, {"Co3+",{ 6.861739, 2.678570, 12.281889, 3.501741, -0.179384, -1.147345}, { 0.309794, 0.008142, 4.331703, 11.914167, 11.914167, 0.000000}}, {"Ni2+",{ 12.519017, 37.832058, 4.387257, 0.661552, 6.949072,-36.344471}, { 3.933053, 0.000442, 10.449184, 23.860998, 0.283723, 0.000000}}, {"Ni3+",{ 13.579366, 1.902844, 12.859268, 3.811005, -6.838595, -0.317618}, { 0.313140, 0.012621, 3.906407, 10.894311, 0.344379, 0.000000}}, {"Cu1+",{ 12.960763, 16.342150, 1.110102, 5.520682, 6.915452,-14.849320}, { 3.576010, 0.000975, 29.523218, 10.114283, 0.261326, 0.000000}}, {"Cu2+",{ 11.895569, 16.344978, 5.799817, 1.048804, 6.789088,-14.878383}, { 3.378519, 0.000924, 8.133653, 20.526524, 0.254741, 0.000000}}, {"Zn2+",{ 13.340772, 10.428857, 5.544489, 0.762295, 6.869172, -8.945248}, { 3.215913, 0.001413, 8.542680, 21.891756, 0.239215, 0.000000}}, {"Ga3+",{ 13.123875, 35.288189, 6.126979, 0.611551, 6.724807,-33.875122}, { 2.809960, 0.000323, 6.831534, 16.784311, 0.212002, 0.000000}}, {"Ge4+",{ 6.876636, 6.779091, 9.969591, 3.135857, 0.152389, 1.086542}, { 2.025174, 0.176650, 3.573822, 7.685848, 16.677574, 0.000000}}, {"Br1-",{ 17.714310, 6.466926, 6.947385, 4.402674, -0.697279, 1.152674}, { 2.122554, 19.050768, 0.152708, 58.690361, 58.690372, 0.000000}}, {"Rb1+",{ 17.684320, 7.761588, 6.680874, 2.668883, 0.070974, 1.133263}, { 1.710209, 14.919863, 0.128542, 31.654478, 0.128543, 0.000000}}, {"Sr2+",{ 17.694973, 1.275762, 6.154252, 9.234786, 0.515995, 1.125309}, { 1.550888, 30.133041, 0.118774, 13.821799, 0.118774, 0.000000}}, {"Y3+" ,{ 46.660366, 10.369686, 4.623042,-62.170834, 17.471146, 19.023842}, { -0.019971, 13.180257, 0.176398, -0.016727, 1.467348, 0.000000}}, {"Zr4+",{ 6.802956, 17.699253, 10.650647, -0.248108, 0.250338, 0.827902}, { 0.096228, 1.296127, 11.240715, -0.219259, -0.219021, 0.000000}}, {"Nb3+",{ 17.714323, 1.675213, 7.483963, 8.322464, 11.143573, -8.339573}, { 1.172419, 30.102791, 0.080255, -0.002983, 10.456687, 0.000000}}, {"Nb5+",{ 17.580206, 7.633277, 10.793497, 0.180884, 67.837921,-68.024780}, { 1.165852, 0.078558, 9.507652, 31.621656, -0.000438, 0.000000}}, {"Mo3+",{ 7.447050, 17.778122, 11.886068, 1.997905, 1.789626, -1.898764}, { 0.072000, 1.073145, 9.834720, 28.221746, -0.011674, 0.000000}}, {"Mo5+",{ 7.929879, 17.667669, 11.515987, 0.500402, 77.444084,-78.056595}, { 0.068856, 1.068064, 9.046229, 26.558945, -0.000473, 0.000000}}, {"Mo6+",{ 34.757683, 9.653037, 6.584769,-18.628115, 2.490594, 1.141916}, { 1.301770, 7.123843, 0.094097, 1.617443, 12.335434, 0.000000}}, {"Ru3+",{ 17.894758, 13.579529, 10.729251, 2.474095, 48.227997,-51.905243}, { 0.902827, 8.740579, 0.045125, 24.764954, -0.001699, 0.000000}}, {"Ru4+",{ 17.845776, 13.455084, 10.229087, 1.653524, 14.059795,-17.241762}, { 0.901070, 8.482392, 0.045972, 23.015272, -0.004889, 0.000000}}, {"Rh3+",{ 17.758621, 14.569813, 5.298320, 2.533579, 0.879753, 0.960843}, { 0.841779, 8.319533, 0.069050, 23.709131, 0.069050, 0.000000}}, {"Rh4+",{ 17.716188, 14.446654, 5.185801, 1.703448, 0.989992, 0.959941}, { 0.840572, 8.100647, 0.068995, 22.357307, 0.068995, 0.000000}}, {"Pd2+",{ 6.122282, 15.651012, 3.513508, 9.060790, 8.771199, 0.879336}, { 0.062424, 8.018296, 24.784275, 0.776457, 0.776457, 0.000000}}, {"Pd4+",{ 6.152421,-96.069023, 31.622141, 81.578255, 17.801403, 0.915874}, { 0.063951, 11.090354, 13.466152, 9.758302, 0.783014, 0.000000}}, {"Ag1+",{ 6.091192, 4.019526, 16.948174, 4.258638, 13.889437, 0.785127}, { 0.056305, 0.719340, 7.758938, 27.368349, 0.719340, 0.000000}}, {"Ag2+",{ 6.401808, 48.699802, 4.799859,-32.332523, 16.356710, 1.068247}, { 0.068167, 0.942270, 20.639496, 1.100365, 6.883131, 0.000000}}, {"Cd2+",{ 6.093711, 43.909691, 17.041306,-39.675117, 17.958918, 0.664795}, { 0.050624, 8.654143, 15.621396, 11.082067, 0.667591, 0.000000}}, {"In3+",{ 6.206277, 18.497746, 3.078131, 10.524613, 7.401234, 0.293677}, { 0.041357, 6.605563, 18.792250, 0.608082, 0.608082, 0.000000}}, {"Sn2+",{ 6.353672, 4.770377, 14.672025, 4.235959, 18.002131, -0.042519}, { 0.034720, 6.167891, 6.167879, 29.006456, 0.561774, 0.000000}}, {"Sn4+",{ 15.445732, 6.420892, 4.562980, 1.713385, 18.033537, -0.172219}, { 6.280898, 0.033144, 6.280899, 17.983601, 0.557980, 0.000000}}, {"Sb3+",{ 10.189171, 57.461918, 19.356573, 4.862206,-45.394096, 1.516108}, { 0.089485, 0.375256, 5.357987, 22.153736, 0.297768, 0.000000}}, {"Sb5+",{ 17.920622, 6.647932, 12.724075, 1.555545, 7.600591, -0.445371}, { 0.522315, 0.029487, 5.718210, 16.433775, 5.718204, 0.000000}}, {"I1-" ,{ 20.010330, 17.835524, 8.104130, 2.231118, 9.158548, -3.341004}, { 4.565931, 0.444266, 32.430672, 95.149040, 0.014906, 0.000000}}, {"Cs1+",{ 19.939056, 24.967621, 10.375884, 0.454243, 17.660248,-19.394306}, { 3.770511, 0.004040, 25.311275, 76.537766, 0.384730, 0.000000}}, {"Ba2+",{ 19.750200, 17.513683, 10.884892, 0.321585, 65.149834,-59.618172}, { 3.430748, 0.361590, 21.358307, 70.309402, 0.001418, 0.000000}}, {"La3+",{ 19.688887, 17.345703, 11.356296, 0.099418, 82.358124,-76.846909}, { 3.146211, 0.339586, 18.753832, 90.345459, 0.001072, 0.000000}}, {"Ce3+",{ 26.593231, 85.866432, -6.677695, 12.111847, 17.401903,-80.313423}, { 3.280381, 0.001012, 4.313575, 17.868504, 0.326962, 0.000000}}, {"Ce4+",{ 17.457533, 25.659941, 11.691037, 19.695251,-16.994749, -3.515096}, { 0.311812, -0.003793, 16.568687, 2.886395, -0.008931, 0.000000}}, {"Pr3+",{ 20.879841, 36.035797, 12.135341, 0.283103, 17.167803,-30.500784}, { 2.870897, 0.002364, 16.615236, 53.909359, 0.306993, 0.000000}}, {"Pr4+",{ 17.496082, 21.538509, 20.403114, 12.062211, -7.492043, -9.016722}, { 0.294457, -0.002742, 2.772886, 15.804613, -0.013556, 0.000000}}, {"Nd3+",{ 17.120077, 56.038139, 21.468307, 10.000671, 2.905866,-50.541992}, { 0.291295, 0.001421, 2.743681, 14.581367, 22.485098, 0.000000}}, {"Pm3+",{ 22.221066, 17.068142, 12.805423, 0.435687, 52.238770,-46.767181}, { 2.635767, 0.277039, 14.927315, 45.768017, 0.001455, 0.000000}}, {"Sm3+",{ 15.618565, 19.538092, 13.398946, -4.358811, 24.490461, -9.714854}, { 0.006001, 0.306379, 14.979594, 0.748825, 2.454492, 0.000000}}, {"Eu2+",{ 23.899035, 31.657497, 12.955752, 1.700576, 16.992199,-26.204315}, { 2.467332, 0.002230, 13.625002, 35.089481, 0.253136, 0.000000}}, {"Eu3+",{ 17.758327, 33.498665, 24.067188, 13.436883, -9.019134,-19.768026}, { 0.244474, -0.003901, 2.487526, 14.568011, -0.015628, 0.000000}}, {"Gd3+",{ 24.344999, 16.945311, 13.866931, 0.481674, 93.506378,-88.147179}, { 2.333971, 0.239215, 12.982995, 43.876347, 0.000673, 0.000000}}, {"Tb3+",{ 24.878252, 16.856016, 13.663937, 1.279671, 39.271294,-33.950317}, { 2.223301, 0.227290, 11.812528, 29.910065, 0.001527, 0.000000}}, {"Dy3+",{ 16.864344, 90.383461, 13.675473, 1.687078, 25.540651,-85.150650}, { 0.216275, 0.000593, 11.121207, 26.250975, 2.135930, 0.000000}}, {"Ho3+",{ 16.837524, 63.221336, 13.703766, 2.061602, 26.202621,-58.026505}, { 0.206873, 0.000796, 10.500283, 24.031883, 2.055060, 0.000000}}, {"Er3+",{ 16.810127, 22.681061, 13.864114, 2.294506, 26.864477,-17.513460}, { 0.198293, 0.002126, 9.973341, 22.836388, 1.979442, 0.000000}}, {"Tm3+",{ 16.787500, 15.350905, 14.182357, 2.299111, 27.573771,-10.192087}, { 0.190852, 0.003036, 9.602934, 22.526880, 1.912862, 0.000000}}, {"Yb2+",{ 28.443794, 16.849527, 14.165081, 3.445311, 28.308853,-23.214935}, { 1.863896, 0.183811, 9.225469, 23.691355, 0.001463, 0.000000}}, {"Yb3+",{ 28.191629, 16.828087, 14.167848, 2.744962, 23.171774,-18.103676}, { 1.842889, 0.182788, 9.045957, 20.799847, 0.001759, 0.000000}}, {"Lu3+",{ 28.828693, 16.823227, 14.247617, 3.079559, 25.647667,-20.626528}, { 1.776641, 0.175560, 8.575531, 19.693701, 0.001453, 0.000000}}, {"Hf4+",{ 29.267378, 16.792543, 14.785310, 2.184128, 23.791996,-18.820383}, { 1.697911, 0.168313, 8.190025, 18.277578, 0.001431, 0.000000}}, {"Ta5+",{ 29.539469, 16.741854, 15.182070, 1.642916, 16.437447,-11.542459}, { 1.612934, 0.160460, 7.654408, 17.070732, 0.001858, 0.000000}}, {"W6+" ,{ 29.729357, 17.247808, 15.184488, 1.154652, 0.739335, 3.945157}, { 1.501648, 0.140803, 6.880573, 14.299601, 14.299618, 0.000000}}, {"Os4+",{ 17.113485, 15.792370, 23.342392, 4.090271, 7.671292, 3.988390}, { 0.131850, 7.288542, 1.389307, 19.629425, 1.389307, 0.000000}}, {"Ir3+",{ 31.537575, 16.363338, 15.597141, 5.051404, 1.436935, 4.009459}, { 1.334144, 7.451918, 0.127514, 21.705648, 0.127515, 0.000000}}, {"Ir4+",{ 30.391249, 16.146996, 17.019068, 4.458904, 0.975372, 4.006865}, { 1.328519, 7.181766, 0.127337, 19.060146, 1.328519, 0.000000}}, {"Pt2+",{ 31.986849, 17.249048, 15.269374, 5.760234, 1.694079, 4.032512}, { 1.281143, 7.625512, 0.123571, 24.190826, 0.123571, 0.000000}}, {"Pt4+",{ 41.932713, 16.339224, 17.653894, 6.012420,-12.036877, 4.094551}, { 1.111409, 6.466086, 0.128917, 16.954155, 0.778721, 0.000000}}, {"Au1+",{ 32.124306, 16.716476, 16.814100, 7.311565, 0.993064, 4.040792}, { 1.216073, 7.165378, 0.118715, 20.442486, 53.095985, 0.000000}}, {"Au3+",{ 31.704271, 17.545767, 16.819551, 5.522640, 0.361725, 4.042679}, { 1.215561, 7.220506, 0.118812, 20.050970, 1.215562, 0.000000}}, {"Hg1+",{ 28.866837, 19.277540, 16.776051, 6.281459, 3.710289, 4.068430}, { 1.173967, 7.583842, 0.115351, 29.055994, 1.173968, 0.000000}}, {"Hg2+",{ 32.411079, 18.690371, 16.711773, 9.974835, -3.847611, 4.052869}, { 1.162980, 7.329806, 0.114518, 22.009489, 22.009493, 0.000000}}, {"Tl1+",{ 32.295044, 16.570049, 17.991013, 1.535355, 7.554591, 4.054030}, { 1.101544, 0.110020, 6.528559, 52.495068, 20.338634, 0.000000}}, {"Tl3+",{ 32.525639, 19.139185, 17.100321, 5.891115, 12.599463, -9.256075}, { 1.094966, 6.900992, 0.103667, 18.489614, -0.001401, 0.000000}}, {"Pb2+",{ 27.392647, 16.496822, 19.984501, 6.813923, 5.233910, 4.065623}, { 1.058874, 0.106305, 6.708123, 24.395554, 1.058874, 0.000000}}, {"Pb4+",{ 32.505657, 20.014240, 14.645661, 5.029499, 1.760138, 4.044678}, { 1.047035, 6.670321, 0.105279, 16.525040, 0.105279, 0.000000}}, {"Bi3+",{ 32.461437, 19.438683, 16.302486, 7.322662, 0.431704, 4.043703}, { 0.997930, 6.038867, 0.101338, 18.371586, 46.361046, 0.000000}}, {"Bi5+",{ 16.734028, 20.580494, 9.452623, 61.155834,-34.041023, 4.113663}, { 0.105076, 4.773282, 11.762162, 1.211775, 1.619408, 0.000000}}, {"Ra2+",{ 4.986228, 32.474945, 21.947443, 11.800013, 10.807292, 3.956572}, { 0.082597, 0.791468, 4.608034, 24.792431, 0.082597, 0.000000}}, {"Ac3+",{ 15.584983, 32.022125, 21.456327, 0.757593, 12.341252, 3.838984}, { 0.077438, 0.739963, 4.040735, 47.525002, 19.406845, 0.000000}}, {"Th4+",{ 15.515445, 32.090691, 13.996399, 12.918157, 7.635514, 3.831122}, { 0.074499, 0.711663, 3.871044, 18.596891, 3.871044, 0.000000}}, {"U3+" ,{ 15.360309, 32.395657, 21.961290, 1.325894, 14.251453, 3.706622}, { 0.067815, 0.654643, 3.643409, 39.604965, 16.330570, 0.000000}}, {"U4+" ,{ 15.355091, 32.235306, 0.557745, 14.396367, 21.751173, 3.705863}, { 0.067789, 0.652613, 42.354237, 15.908239, 3.553231, 0.000000}}, {"U6+" ,{ 15.333844, 31.770849, 21.274414, 13.872636, 0.048519, 3.700591}, { 0.067644, 0.646384, 3.317894, 14.650250, 75.339699, 0.000000}}, {"Np3+",{ 15.378152, 32.572132, 22.206125, 1.413295, 14.828381, 3.603370}, { 0.064613, 0.631420, 3.561936, 37.875511, 15.546129, 0.000000}}, {"Np4+",{ 15.373926, 32.423019, 21.969994, 0.662078, 14.969350, 3.603039}, { 0.064597, 0.629658, 3.476389, 39.438942, 15.135764, 0.000000}}, {"Np6+",{ 15.359986, 31.992825, 21.412458, 0.066574, 14.568174, 3.600942}, { 0.064528, 0.624505, 3.253441, 67.658318, 13.980832, 0.000000}}, {"Pu3+",{ 15.356004, 32.769127, 22.680210, 1.351055, 15.416232, 3.428895}, { 0.060590, 0.604663, 3.491509, 37.260635, 14.981921, 0.000000}}, {"Pu4+",{ 15.416219, 32.610569, 22.256662, 0.719495, 15.518152, 3.480408}, { 0.061456, 0.607938, 3.411848, 37.628792, 14.464360, 0.000000}}, {"Pu6+",{ 15.436506, 32.289719, 14.726737, 15.012391, 7.024677, 3.502325}, { 0.061815, 0.606541, 3.245363, 13.616438, 3.245364, 0.000000}} }; } // namespace data /*! If the atom has an anisotropic U (even if the values are isotropic), then it is initialised as anisotropic, otherwise it is isotropic. \param atom The atom object. */ AtomShapeFn::AtomShapeFn( const Atom& atom ) { init( atom ); } /*! The atom is initialised as isotropic. \param xyz The atom coordinate. \param element The atom element. \param u_iso The isotropic U-value. \param occ The occupancy. */ AtomShapeFn::AtomShapeFn( const Coord_orth& xyz, const String& element, const ftype u_iso, const ftype occ ) { init( xyz, element, u_iso, occ ); } /*! The atom is initialised as anisotropic. \param xyz The atom coordinate. \param element The atom element. \param u_aniso The anisotropic U-value. \param occ The occupancy. */ AtomShapeFn::AtomShapeFn( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ ) { init( xyz, element, u_aniso, occ ); } /*! If the atom has an anisotropic U (even if the values are isotropic), then it is initialised as anisotropic, otherwise it is isotropic. \param atom The atom object. */ void AtomShapeFn::init( const Atom& atom ) { ftype occ = atom.occupancy(); if ( Util::is_nan( occ ) ) occ = 1.0; if ( atom.u_aniso_orth().is_null() ) { ftype u_iso = atom.u_iso(); if ( Util::is_nan( u_iso ) ) u_iso = 0.001; init( atom.coord_orth(), atom.element(), u_iso, occ ); } else { init( atom.coord_orth(), atom.element(), atom.u_aniso_orth(), occ ); } } /*! The atom is initialised as isotropic. \param xyz The atom coordinate. \param element The atom element. \param u_iso The isotropic U-value. \param occ The occupancy. */ void AtomShapeFn::init( const Coord_orth& xyz, const String& element, const ftype u_iso, const ftype occ ) { is_iso = true; coord_ = xyz; occ_ = occ; init( element, u_iso ); } /*! The atom is initialised as anisotropic. \param xyz The atom coordinate. \param element The atom element. \param u_aniso The anisotropic U-value. \param occ The occupancy. */ void AtomShapeFn::init( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ ) { is_iso = false; coord_ = xyz; occ_ = occ; u_aniso_ = u_aniso; while ( u_aniso_.det() < 1.0e-20 ) // fix non-positive definites (crude) u_aniso_ = u_aniso_ + U_aniso_orth( 0.01, 0.01, 0.01, 0.0, 0.0, 0.0 ); init( element, u_aniso_.u_iso() ); // intialise aniso matrices for real space uaninv.resize(6); const ftype fourpi2 = Util::twopi() * Util::twopi(); const ftype pi3 = Util::pi() * Util::pi()* Util::pi(); for ( int i = 0; i < 6; i++ ) { uaninv[i] = Mat33sym<>( -2.0*u_aniso_.mat00()-b[i]/fourpi2, -2.0*u_aniso_.mat11()-b[i]/fourpi2, -2.0*u_aniso_.mat22()-b[i]/fourpi2, -2.0*u_aniso_.mat01(), -2.0*u_aniso_.mat02(), -2.0*u_aniso_.mat12() ).inverse(); double det = -uaninv[i].det(); //std::cout << aw[i] << "\t" << bw[i] << "\t"; aw[i] = a[i] * sqrt( det / pi3 ); bw[i] = -pow( det, 0.3333333333 ); //std::cout << aw[i] << "\t" << bw[i] << "\n"; } } /*! Return the scattering factor as a function of position in reciprocal space in electrons. \param rfl Position in reciprocal space. \return The scattering factor in electrons. */ ftype AtomShapeFn::f( const Coord_reci_orth& rfl ) const { // iso if ( is_iso ) return f( rfl.invresolsq() ); // aniso ftype s4 = 0.25 * rfl.invresolsq(); return occ_ * exp( -Util::twopi2() * u_aniso_.quad_form( rfl ) ) * ( a[0]*exp( -b[0]*s4 ) + a[1]*exp( -b[1]*s4 ) + a[2]*exp( -b[2]*s4 ) + a[3]*exp( -b[3]*s4 ) + a[4]*exp( -b[4]*s4 ) + a[5] ); } /*! Return the density as a function of position in real space in electrons. \param xyz Position in real space. \param The density in electrons. */ ftype AtomShapeFn::rho( const Coord_orth& xyz ) const { // iso const Coord_orth dxyz( xyz - coord_ ); if ( is_iso ) return rho( dxyz.lengthsq() ); // aniso return occ_ * ( aw[0]*exp( uaninv[0].quad_form( dxyz ) ) + aw[1]*exp( uaninv[1].quad_form( dxyz ) ) + aw[2]*exp( uaninv[2].quad_form( dxyz ) ) + aw[3]*exp( uaninv[3].quad_form( dxyz ) ) + aw[4]*exp( uaninv[4].quad_form( dxyz ) ) + aw[5]*exp( uaninv[5].quad_form( dxyz ) ) ); } /*! Return the scattering factor as a function of position in reciprocal space in electrons. \param invresolsq Inverse resolution squared in inverse Angstroms squared. \return The scattering factor in electrons. */ ftype AtomShapeFn::f( const ftype& invresolsq ) const { ftype s4 = 0.25 * invresolsq; return occ_ * exp( -Util::u2b(u_iso_)*s4 ) * ( a[0]*exp( -b[0]*s4 ) + a[1]*exp( -b[1]*s4 ) + a[2]*exp( -b[2]*s4 ) + a[3]*exp( -b[3]*s4 ) + a[4]*exp( -b[4]*s4 ) + a[5] ); } /*! Return the density as a function of position in real space in electrons. \param invresolsq Radius squared in Angstroms squared. \param The density in electrons. */ ftype AtomShapeFn::rho( const ftype& rsq ) const { return occ_ * ( aw[0]*exp(bw[0]*rsq) + aw[1]*exp(bw[1]*rsq) + aw[2]*exp(bw[2]*rsq) + aw[3]*exp(bw[3]*rsq) + aw[4]*exp(bw[4]*rsq) + aw[5]*exp(bw[5]*rsq) ); } /*! Return the Agarwal gradients of the density with respect to tha atomic parameters as a function of position in real space in electrons. The parameter list is defined by assignment to agarwal_params(). \param xyz Position in real space. \patam rho The density in electrons. \param grad Vector gradient in electrons (pre-size for best performance). */ bool AtomShapeFn::rho_grad( const Coord_orth& xyz, ftype& rho, std::vector& grad ) const { if ( is_iso ) { if ( grad.size() < params.size() ) grad.resize( params.size() ); const Coord_orth dxyz( xyz - coord_ ); const ftype rsq = dxyz.lengthsq(); const ftype r0 = aw[0]*exp(bw[0]*rsq); const ftype r1 = aw[1]*exp(bw[1]*rsq); const ftype r2 = aw[2]*exp(bw[2]*rsq); const ftype r3 = aw[3]*exp(bw[3]*rsq); const ftype r4 = aw[4]*exp(bw[4]*rsq); const ftype r5 = aw[5]*exp(bw[5]*rsq); const ftype r = r0 + r1 + r2 + r3 + r4 + r5; ftype g[5]; // temp array for gradients ftype gxyz = (r0*bw[0]+r1*bw[1]+r2*bw[2]+r3*bw[3]+r4*bw[4]+r5*bw[5]); rho = occ_ * r; g[X] = -2.0 * occ_ * gxyz * dxyz.x(); g[Y] = -2.0 * occ_ * gxyz * dxyz.y(); g[Z] = -2.0 * occ_ * gxyz * dxyz.z(); g[Occ] = r; g[Uiso] = 2.0 * occ_ * ( r0*bw[0]*(1.5+bw[0]*rsq) + r1*bw[1]*(1.5+bw[1]*rsq) + r2*bw[2]*(1.5+bw[2]*rsq) + r3*bw[3]*(1.5+bw[3]*rsq) + r4*bw[4]*(1.5+bw[4]*rsq) + r5*bw[5]*(1.5+bw[5]*rsq) ); for ( int i = 0; i < params.size(); i++ ) if ( params[i] < 5 ) grad[i] = g[params[i]]; return true; } else { if ( grad.size() < params.size() ) grad.resize( params.size() ); const Coord_orth dxyz( xyz - coord_ ); double ex[6]; for ( int i = 0; i < 6; i++ ) ex[i] = exp( uaninv[i].quad_form( dxyz ) ); const ftype r0 = aw[0]*ex[0]; const ftype r1 = aw[1]*ex[1]; const ftype r2 = aw[2]*ex[2]; const ftype r3 = aw[3]*ex[3]; const ftype r4 = aw[4]*ex[4]; const ftype r5 = aw[5]*ex[5]; const ftype r = r0 + r1 + r2 + r3 + r4 + r5; ftype g[11]; // temp array for gradients Vec3<> gxyz = r0*(uaninv[0]*dxyz) + r1*(uaninv[1]*dxyz) + r2*(uaninv[2]*dxyz) + r3*(uaninv[3]*dxyz) + r4*(uaninv[4]*dxyz) + r5*(uaninv[5]*dxyz); rho = occ_ * r; g[X] = -2.0 * occ_ * gxyz[0]; g[Y] = -2.0 * occ_ * gxyz[1]; g[Z] = -2.0 * occ_ * gxyz[2]; g[Occ] = r; // gradients wrt U_aniso double gradu[6] = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; double aexp; Vec3<> v; for ( int i = 0; i < 6; i++ ) { // loop over Gaussian params v = uaninv[i] * dxyz; aexp = aw[i] * ex[i]; gradu[0] += ( v[0]*v[0] + 0.5*uaninv[i].mat00() ) * aexp; gradu[1] += ( v[1]*v[1] + 0.5*uaninv[i].mat11() ) * aexp; gradu[2] += ( v[2]*v[2] + 0.5*uaninv[i].mat22() ) * aexp; gradu[3] += ( v[0]*v[1] + 0.5*uaninv[i].mat01() ) * aexp; gradu[4] += ( v[0]*v[2] + 0.5*uaninv[i].mat02() ) * aexp; gradu[5] += ( v[1]*v[2] + 0.5*uaninv[i].mat12() ) * aexp; } g[U11] = 2.0 * occ_ * gradu[0]; g[U22] = 2.0 * occ_ * gradu[1]; g[U33] = 2.0 * occ_ * gradu[2]; g[U12] = 4.0 * occ_ * gradu[3]; g[U13] = 4.0 * occ_ * gradu[4]; g[U23] = 4.0 * occ_ * gradu[5]; // assemble result array for ( int i = 0; i < params.size(); i++ ) grad[i] = g[params[i]]; return true; } } /*! Return the Agarwal gradients of the density with respect to tha atomic parameters as a function of position in real space in electrons. The parameter list is defined by assignment to agarwal_params(). \param xyz Position in real space. \patam rho The density in electrons. \param grad Vector gradient in electrons (pre-size for best performance). \param curv Matrix curvature in electrons (pre-size for best performance).*/ bool AtomShapeFn::rho_curv( const Coord_orth& xyz, ftype& rho, std::vector& grad, Matrix& curv ) const { if ( is_iso ) { if ( grad.size() < params.size() ) grad.resize( params.size() ); const Coord_orth dxyz( xyz - coord_ ); const ftype rsq = dxyz.lengthsq(); const ftype rsq2 = rsq*rsq; const ftype r0 = aw[0]*exp(bw[0]*rsq); const ftype r1 = aw[1]*exp(bw[1]*rsq); const ftype r2 = aw[2]*exp(bw[2]*rsq); const ftype r3 = aw[3]*exp(bw[3]*rsq); const ftype r4 = aw[4]*exp(bw[4]*rsq); const ftype r5 = aw[5]*exp(bw[5]*rsq); const ftype r = r0 + r1 + r2 + r3 + r4 + r5; ftype bw2[6]; bw2[0] = bw[0]*bw[0]; bw2[1] = bw[1]*bw[1]; bw2[2] = bw[2]*bw[2]; bw2[3] = bw[3]*bw[3]; bw2[4] = bw[4]*bw[4]; bw2[5] = bw[5]*bw[5]; ftype g[5], c[5][5]; // temp array for gradients and curvatures ftype gxyz = (r0*bw[0] +r1*bw[1] +r2*bw[2] + r3*bw[3] +r4*bw[4] +r5*bw[5] ); ftype cxyz = (r0*bw2[0]+r1*bw2[1]+r2*bw2[2]+ r3*bw2[3]+r4*bw2[4]+r5*bw2[5]); g[X] = -2.0 * occ_ * gxyz * dxyz.x(); g[Y] = -2.0 * occ_ * gxyz * dxyz.y(); g[Z] = -2.0 * occ_ * gxyz * dxyz.z(); g[Occ] = r; g[Uiso] = 2.0 * occ_ * ( r0*bw[0]*(1.5+bw[0]*rsq) + r1*bw[1]*(1.5+bw[1]*rsq) + r2*bw[2]*(1.5+bw[2]*rsq) + r3*bw[3]*(1.5+bw[3]*rsq) + r4*bw[4]*(1.5+bw[4]*rsq) + r5*bw[5]*(1.5+bw[5]*rsq) ); c[X][X] = 2.0 * occ_ * ( gxyz + 2.0 * cxyz * dxyz.x() * dxyz.x() ); c[Y][Y] = 2.0 * occ_ * ( gxyz + 2.0 * cxyz * dxyz.y() * dxyz.y() ); c[Z][Z] = 2.0 * occ_ * ( gxyz + 2.0 * cxyz * dxyz.z() * dxyz.z() ); c[X][Y] = c[Y][X] = 4.0 * occ_ * cxyz * dxyz.x() * dxyz.y(); c[Y][Z] = c[Z][Y] = 4.0 * occ_ * cxyz * dxyz.y() * dxyz.z(); c[Z][X] = c[X][Z] = 4.0 * occ_ * cxyz * dxyz.z() * dxyz.x(); c[Occ][Occ] = 0.0; c[Occ][X] = c[X][Occ] = -2.0 * gxyz * dxyz.x(); c[Occ][Y] = c[Y][Occ] = -2.0 * gxyz * dxyz.y(); c[Occ][Z] = c[Z][Occ] = -2.0 * gxyz * dxyz.z(); c[Uiso][Uiso] = 4.0 * occ_ * ( r0*bw2[0]*(3.75 + 5.0*bw[0]*rsq + bw2[0]*rsq2) + r1*bw2[1]*(3.75 + 5.0*bw[1]*rsq + bw2[1]*rsq2) + r2*bw2[2]*(3.75 + 5.0*bw[2]*rsq + bw2[2]*rsq2) + r3*bw2[3]*(3.75 + 5.0*bw[3]*rsq + bw2[3]*rsq2) + r4*bw2[4]*(3.75 + 5.0*bw[4]*rsq + bw2[4]*rsq2) + r5*bw2[5]*(3.75 + 5.0*bw[5]*rsq + bw2[5]*rsq2) ); c[Uiso][X] = c[Uiso][Y] = c[Uiso][Z] = c[Uiso][Occ] = Util::nan(); c[X][Uiso] = c[Y][Uiso] = c[Z][Uiso] = c[Occ][Uiso] = Util::nan(); rho = occ_ * r; for ( int i = 0; i < params.size(); i++ ) if ( params[i] < 5 ) grad[i] = g[params[i]]; for ( int i = 0; i < params.size(); i++ ) if ( params[i] < 5 ) for ( int j = 0; j < params.size(); j++ ) if ( params[j] < 5 ) curv(i,j) = c[params[i]][params[j]]; return true; } else { Message::message( Message_fatal( "AtomShapeFn: missing method" ) ); return false; } } /* OBSOLETE FORM */ bool AtomShapeFn::rho_grad( const Coord_orth& xyz, std::vector& grad ) const { if ( is_iso ) { if ( grad.size() < params.size() ) grad.resize( params.size() ); const Coord_orth dxyz( xyz - coord_ ); const ftype rsq = dxyz.lengthsq(); const ftype r0 = aw[0]*exp(bw[0]*rsq); const ftype r1 = aw[1]*exp(bw[1]*rsq); const ftype r2 = aw[2]*exp(bw[2]*rsq); const ftype r3 = aw[3]*exp(bw[3]*rsq); const ftype r4 = aw[4]*exp(bw[4]*rsq); const ftype r5 = aw[5]*exp(bw[5]*rsq); ftype g[5]; // temp array for gradients ftype gxyz = -(r0*bw[0]+r1*bw[1]+r2*bw[2]+r3*bw[3]+r4*bw[4]+r5*bw[5]); g[X] = 2.0 * occ_ * gxyz * dxyz.x(); g[Y] = 2.0 * occ_ * gxyz * dxyz.y(); g[Z] = 2.0 * occ_ * gxyz * dxyz.z(); g[Occ] = r0+r1+r2+r3+r4+r5; g[Uiso] = 2.0 * occ_ * ( r0*bw[0]*(1.5+bw[0]*rsq) + r1*bw[1]*(1.5+bw[1]*rsq) + r2*bw[2]*(1.5+bw[2]*rsq) + r3*bw[3]*(1.5+bw[3]*rsq) + r4*bw[4]*(1.5+bw[4]*rsq) + r5*bw[5]*(1.5+bw[5]*rsq) ); for ( int i = 0; i < params.size(); i++ ) grad[i] = g[params[i]]; return true; } else { Message::message( Message_fatal( "AtomShapeFn: missing method" ) ); return false; } } /*! \internal */ void AtomShapeFn::init( const String& element, const ftype& u_iso ) { // standardise the atom name int nalpha = 0; String atyp; for ( int i = 0; i < element.length(); i++ ) { if ( isalpha( element[i] ) ) { nalpha++; if ( nalpha == 1 ) atyp += toupper( element[i] ); else atyp += tolower( element[i] ); } else if ( !isspace( element[i] ) ) { atyp += element[i]; } } int ntyp = sizeof(data::sfdata) / sizeof(data::sfdata[0]); int ityp = 0; for ( ityp = 0; ityp < ntyp; ityp++ ) if ( atyp == String( data::sfdata[ityp].name ) ) break; if ( ityp == ntyp ) Message::message( Message_fatal("Unknown atom type: <"+atyp+">") ); // store coeffs and derived info for ( int i = 0; i < 6; i++ ) { a[i] = data::sfdata[ityp].a[i]; b[i] = data::sfdata[ityp].b[i]; bw[i] = -4.0*Util::pi()*Util::pi() / ( b[i] + Util::u2b(u_iso) ); aw[i] = a[i] * pow( -bw[i]/Util::pi(), 1.5 ); } u_iso_ = u_iso; } // legacy AtomSF interface AtomSF::AtomSF( const String& type, const ftype u_iso, const ftype occ ) { init( type, u_iso, occ ); } AtomSF::AtomSF( const String& type, const U_aniso_orth& u_aniso, const ftype occ ) { init( type, u_aniso, occ ); } void AtomSF::init( const String& type, const ftype u_iso, const ftype occ ) { AtomShapeFn::init( clipper::Coord_orth(0.0,0.0,0.0), type, u_iso, occ ); } void AtomSF::init( const String& type, const U_aniso_orth& u_aniso, const ftype occ ) { AtomShapeFn::init( clipper::Coord_orth(0.0,0.0,0.0), type, u_aniso, occ ); } ftype AtomSF::f_iso( const ftype& s ) const { return AtomShapeFn::f( s ); } ftype AtomSF::f_aniso( const Coord_reci_orth& rfl ) const { return AtomShapeFn::f( rfl ); } ftype AtomSF::rho_iso( const ftype& d2 ) const { return AtomShapeFn::rho( d2 ); } ftype AtomSF::rho_aniso( const Coord_orth& uvw ) const { return AtomShapeFn::rho( uvw ); } } // namespace clipper clipper/clipper/core/atomsf.h000644 000765 000000 00000014551 11766652736 016462 0ustar00ccbwheel000000 000000 /*! \file atomsf.h Header file for atomic scattering factors \ingroup g_fftmapbspl */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_ATOMSF #define CLIPPER_ATOMSF #include "coords.h" namespace clipper { //! Atomic shape function object /*! The atomic scattering factor object is instantiated for each atom in turn, giving the atom parameters: position, element, occupancy and the isotropic or anisotropic U-value. (See clipper::Util for conversion from B-factors.). The methods of the class may then be called to return the scattering in reciprocal space or density in real space using either isotropic or anistropic models as required. If the atom only has an isotropic U, the faster isotropic methods will be used where available. This implementation uses the coefficients from Waasmaier & Kirfel (1995), Acta Cryst. A51, 416-431. The source data can be found at: ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/sfac.dat */ class AtomShapeFn { public: enum TYPE { X, Y, Z, Uiso, Occ, U11, U22, U33, U12, U13, U23 }; //! null constructor AtomShapeFn() {} //! constructor: from atom object AtomShapeFn( const Atom& atom ); //! constructor: from coord, element, isotropic U, occupancy AtomShapeFn( const Coord_orth& xyz, const String& element, const ftype u_iso = 0.0, const ftype occ = 1.0 ); //! constructor: from coord, element, anisotropic U, occupancy AtomShapeFn( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ = 1.0 ); //! initialiser: from atom object void init( const Atom& atom ); //! initialiser: from coord, element, isotropic U, occupancy void init( const Coord_orth& xyz, const String& element, const ftype u_iso = 0.0, const ftype occ = 1.0 ); //! initialiser: from coord, element, anisotropic U, occupancy void init( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ = 1.0 ); //! return scattering factor as a function of reflection posn ftype f( const Coord_reci_orth& rfl ) const; //! return electron density as a function of coordinate ftype rho( const Coord_orth& xyz ) const; //! return Agarwal density gradients as a function of coordinate bool rho_grad( const Coord_orth& xyz, ftype& rho, std::vector& grad ) const; //! return Agarwal density gradient/curvature as a function of coordinate bool rho_curv( const Coord_orth& xyz, ftype& rho, std::vector& grad, Matrix& curv ) const; //! \deprecated return Agarwal density gradients as a function of coordinate bool rho_grad( const Coord_orth& xyz, std::vector& grad ) const; //! return (isotropic) scattering factor as a function of resolution ftype f( const ftype& invresolsq ) const; //! return (isotropic) electron density as a function of radius ftype rho( const ftype& rsq ) const; //! define parameters for Agarwal gradient/curvature calcs std::vector& agarwal_params() { return params; } private: //! look up atom coeffs void init( const String& element, const ftype& u_iso ); // members Coord_orth coord_; U_aniso_orth u_aniso_; ftype u_iso_, occ_; ftype a[6], b[6]; //!< atom coeffs ftype aw[6], bw[6]; //!< intermediate results (iso) std::vector > uaninv; //!< intermediate results (aniso) bool is_iso; std::vector params; }; //! Atomic scattering factor object /*! \deprecated This class has been replaced by AtomShapeFn, which is smaller, faster, and more capable. This class is now a wrapper for that class. */ class AtomSF : private AtomShapeFn { public: AtomSF( const String& type, const ftype u_iso = 0.0, const ftype occ = 1.0 ); AtomSF( const String& type, const U_aniso_orth& u_aniso, const ftype occ = 1.0 ); void init( const String& type, const ftype u_iso = 0.0, const ftype occ = 1.0 ); void init( const String& type, const U_aniso_orth& u_aniso, const ftype occ = 1.0 ); ftype f_iso( const ftype& s ) const; ftype f_aniso( const Coord_reci_orth& rfl ) const; ftype rho_iso( const ftype& d2 ) const; ftype rho_aniso( const Coord_orth& uvw ) const; }; } // namespace clipper #endif clipper/clipper/core/cell.cpp000644 000765 000000 00000017052 11766652736 016442 0ustar00ccbwheel000000 000000 /* cell.cpp: class file for unit cell class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* This code is derived from the 'dm' source code */ #include "cell.h" namespace clipper { /*! \param a A axis in Angstroms. \param b B axis in Angstroms. \param c C axis in Angstroms. \param alpha Angle between B and C axes in radians or degrees, default=90 \param beta Angle between A and C axes in radians or degrees, default=90 \param gamma Angle between A and C axes in radians or degrees, default=90 */ Cell_descr::Cell_descr( const ftype& a, const ftype& b, const ftype& c, const ftype& alpha, const ftype& beta, const ftype& gamma ) { a_=a; b_=b; c_=c; alpha_=alpha; beta_=beta; gamma_=gamma; if (alpha_>M_PI) alpha_=Util::d2rad(alpha_); if (beta_ >M_PI) beta_ =Util::d2rad(beta_ ); if (gamma_>M_PI) gamma_=Util::d2rad(gamma_); } /*! \return The cell angle in degrees */ ftype Cell_descr::alpha_deg() const { return Util::rad2d(alpha_); } /*! \return The cell angle in degrees */ ftype Cell_descr::beta_deg() const { return Util::rad2d(beta_ ); } /*! \return The cell angle in degrees */ ftype Cell_descr::gamma_deg() const { return Util::rad2d(gamma_); } /*! \return A string describing the cell */ String Cell_descr::format() const { return " Cell ("+String(a())+","+String(b())+","+String(c())+","+String(alpha_deg())+","+String(beta_deg())+","+String(gamma_deg())+")"; } /*! Construct and initialise a metric tensor, given a set of real or reciprocal cell parameters. \param a Length of \b a axis in Angstroms or reciprocal Angstroms. \param b Length of \b b axis in Angstroms or reciprocal Angstroms. \param c Length of \b c axis in Angstroms or reciprocal Angstroms. \param alph Angle between \b b and \b c in radians. \param beta Angle between \b a and \b c in radians. \param gamm Angle between \b a and \b b in radians. */ Metric_tensor::Metric_tensor( const ftype& a, const ftype& b, const ftype& c, const ftype& alph, const ftype& beta, const ftype& gamm ) { m00 = a*a; m11 = b*b; m22 = c*c; m01 = 2.0*a*b*cos(gamm); m02 = 2.0*a*c*cos(beta); m12 = 2.0*b*c*cos(alph); } String Metric_tensor::format() const { return "m00=" + String(m00) + " m11=" + String(m11) + " m22=" + String(m22) + " m01=" + String(m01) + " m02=" + String(m02) + " m12=" + String(m12); } // Cell object /*! Initialise the Cell object from a cell description. \param cell_ The cell descirption. */ void Cell::init(const Cell_descr& cell_) { // store cell (allows a/b/c/alpha/beta/gamma methods) a_ = cell_.a(); b_ = cell_.b(); c_ = cell_.c(); alpha_ = cell_.alpha(); beta_ = cell_.beta(); gamma_ = cell_.gamma(); // calculate cell volume (allows a_star../alpha_star.. methods) vol = a() * b() * c() * sqrt( 2.0*cos(alpha())*cos(beta())*cos(gamma()) - cos(alpha())*cos(alpha()) - cos( beta())*cos( beta()) - cos(gamma())*cos(gamma()) + 1.0 ); // deal with null cell if ( is_null() ) return; // othogonalisation+fractionisation matrices orthmat = Mat33<>::identity(); orthmat(0,0) = a(); orthmat(0,1) = b()*cos(gamma()); orthmat(0,2) = c()*cos( beta()); orthmat(1,1) = b()*sin(gamma()); orthmat(1,2) = -c()*sin( beta())*cos(alpha_star()); orthmat(2,2) = c()*sin( beta())*sin(alpha_star()); //std::cout << sin( beta()) << " " << sin(alpha_star()) << " " << alpha_star() << "\n"; fracmat = orthmat.inverse(); // metric tensors realmetric = Metric_tensor( a(), b(), c(), alpha(), beta(), gamma() ); recimetric = Metric_tensor( a_star(), b_star(), c_star(), alpha_star(), beta_star(), gamma_star() ); } /*! \return true if the object has not been initalised. */ bool Cell::is_null() const { return ( vol <= 0.0 ); } ftype Cell::a_star() const { return b()*c()*sin(alpha())/vol; } ftype Cell::b_star() const { return c()*a()*sin(beta())/vol; } ftype Cell::c_star() const { return a()*b()*sin(gamma())/vol; } ftype Cell::alpha_star() const { return acos( (cos(gamma())*cos(beta())-cos(alpha())) / (sin(beta())*sin(gamma())) ); } ftype Cell::beta_star() const { return acos( (cos(alpha())*cos(gamma())-cos(beta())) / (sin(gamma())*sin(alpha())) ); } ftype Cell::gamma_star() const { return acos( (cos(beta())*cos(alpha())-cos(gamma())) / (sin(alpha())*sin(beta())) ); } /*! Two cells disagree if the difference in their orthogonalisation matrices is sufficient to map a reflection from one cell onto a different reflection in the other cell at the given tolerance, which is the resolution of the reflection in Angstroms. \param other The other cell to compare. \param tol The tolerance, in Angstroms. */ bool Cell::equals( const Cell& other, const ftype tol ) const { if ( is_null() || other.is_null() ) return false; ftype s = 0.0; for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) s += pow( fracmat(i,j) - other.fracmat(i,j), 2.0 ); return s < ( pow( tol, 2.0 ) / pow( vol, 1.333 ) ); } void Cell::debug() const { std::cout << descr().format() << "\n"; std::cout << "Vol" << vol << "\n"; std::cout << "Orth mat\n" << orthmat.format() << "\n"; std::cout << "Frac mat\n" << fracmat.format() << "\n"; std::cout << "Prod mat\n" << (orthmat*fracmat).format() << "\n"; std::cout << "Real metric " << realmetric.format() << "\n"; std::cout << "Reci metric " << recimetric.format() << "\n"; //std::cout << "Real metric\n"+(orthmat.transpose()*orthmat).format()+"\n"; //std::cout << "Reci metric\n"+(fracmat*fracmat.transpose()).format()+"\n"; } } // namespace clipper clipper/clipper/core/cell.h000644 000765 000000 00000016063 11766652736 016110 0ustar00ccbwheel000000 000000 /*! \file lib/cell.h Header file for unit cell class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* This code is derived from the 'dm' source code */ #ifndef CLIPPER_CELL #define CLIPPER_CELL #include "clipper_types.h" namespace clipper { //! Metric tensor /*! The metric tensor is used to determine a distance in real or reciprocal space using fraction coordinates or Miller indices. It is symmetrical, so only the upper triangle is stored with the off-diagonal elements doubled. */ class Metric_tensor { public: //! null constructor inline Metric_tensor() {} //!< Null constructor //! constructor: takes parameters of normal or inverse cell Metric_tensor( const ftype& a, const ftype& b, const ftype& c, const ftype& alph, const ftype& beta, const ftype& gamm ); //! apply metric to vector inline ftype lengthsq( const Vec3<>& v ) const { return ( v[0]*(v[0]*m00 + v[1]*m01 + v[2]*m02) + v[1]*(v[1]*m11 + v[2]*m12) + v[2]*(v[2]*m22) ); } //! apply metric to int vector inline ftype lengthsq( const Vec3& v ) const { ftype h = ftype(v[0]); ftype k = ftype(v[1]); ftype l = ftype(v[2]); return h*(h*m00 + k*m01 + l*m02) + k*(k*m11 + l*m12) + l*(l*m22); } String format() const; //!< return formatted String representation private: ftype m00, m11, m22, m01, m02, m12; }; //! cell description (automatically converts to radians) /*! The cell description is a compact description of a cell, containing just the cell parameters. It is usually used to construct a full Cell object, which provides the expected functionality. */ class Cell_descr { public: inline Cell_descr() {} //!< null constructor //! constructor: from cell parameters Cell_descr( const ftype& a, const ftype& b, const ftype& c, const ftype& alpha=90.0f, const ftype& beta=90.0f, const ftype& gamma=90.0f ); inline const ftype& a() const { return a_; } //!< get a inline const ftype& b() const { return b_; } //!< get b inline const ftype& c() const { return c_; } //!< get c inline const ftype& alpha() const { return alpha_; } //!< get alpha inline const ftype& beta() const { return beta_; } //!< get beta inline const ftype& gamma() const { return gamma_; } //!< get gamma ftype alpha_deg() const; //!< get alpha in degrees ftype beta_deg() const; //!< get alpha in degrees ftype gamma_deg() const; //!< get gamma in degrees String format() const; //!< return formatted String representation protected: ftype a_,b_,c_,alpha_,beta_,gamma_; }; //! Cell object /*! The Cell class is the fully functional description of the unit cell. In addition to the cell parameters, it stores derived information including the cell volume, orthogonalising and fractionalising matrices, and the metric tensors. */ class Cell : public Cell_descr { public: //! null constructor: must initialise later inline Cell() { vol = 0.0; } //! constructor: takes a Cell descriptor explicit Cell( const Cell_descr& cell_ ) { init( cell_ ); } //! initialiser void init( const Cell_descr& cell_ ); //! test if object has been initialised bool is_null() const; ftype a_star() const; //!< get a* ftype b_star() const; //!< get b* ftype c_star() const; //!< get c* ftype alpha_star() const; //!< get alpha* ftype beta_star() const; //!< get beta* ftype gamma_star() const; //!< get gamma* // inherited functions listed for documentation purposes //-- const ftype& a() const; //-- const ftype& b() const; //-- const ftype& c() const; //-- const ftype& alpha() const; //-- const ftype& beta() const; //-- const ftype& gamma() const; //-- ftype alpha_deg() const; //-- ftype beta_deg() const; //-- ftype gamma_deg() const; //-- String format() const; //! return cell dimensions inline const Cell_descr& descr() const { return (*this); } //! return cell volume inline const ftype& volume() const { return vol; } //! test equality with another cell bool equals( const Cell& other, const ftype tol=1.0 ) const; //! return orthogonalisation matrix inline const Mat33<>& matrix_orth() const { return orthmat; } //! return fractionalisation matrix inline const Mat33<>& matrix_frac() const { return fracmat; } //! return real space metric tensor inline const Metric_tensor& metric_real() const { return realmetric; } //! return reciprocal space metric tensor inline const Metric_tensor& metric_reci() const { return recimetric; } void debug() const; private: Cell_descr descr_; //!< unit cell parameters ftype vol; //!< unit cell volume Mat33<> orthmat; //!< orthogonalisation matrix Mat33<> fracmat; //!< fractionalisation matrix Metric_tensor realmetric; //!< real space metric tensor Metric_tensor recimetric; //!< reciprocal space metric tensor }; } // namespace clipper #endif clipper/clipper/core/clipper_instance.cpp000644 000765 000000 00000012704 11766652736 021044 0ustar00ccbwheel000000 000000 /* clipper_instance.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_instance.h" namespace clipper { // template function definitions for object cache template ObjectCache::Reference::Reference( const Reference& other ) { T::mutex.lock(); obj_ = other.obj_; if ( !is_null() ) obj_->first++; T::mutex.unlock(); } template ObjectCache::Reference::~Reference() { T::mutex.lock(); if ( !is_null() ) obj_->first--; T::mutex.unlock(); } template void ObjectCache::Reference::operator =( const Reference& other ) { T::mutex.lock(); if ( !is_null() ) obj_->first--; obj_ = other.obj_; if ( !is_null() ) obj_->first++; T::mutex.unlock(); } template ObjectCache::ObjectCache() { mode_ = NORMAL; } template ObjectCache::~ObjectCache() { for ( int i = 0; i < cache_.size(); i++ ) { if ( cache_[i]->first != 0 ) { std::string num( "0000" ); num[3] += cache_[i]->first % 10; num[2] += cache_[i]->first / 10 % 10; num[1] += cache_[i]->first / 100 % 10; num[0] += cache_[i]->first / 1000; Message::message( Message_warn( "ObjectCache: Leaked "+num+" refs to <"+cache_[i]->second.format()+">" ) ); } } } template typename ObjectCache::Reference ObjectCache::cache( const typename T::Key& key ) { T::mutex.lock(); std::pair* ptr = NULL; // find existing data for ( int i = 0; i < cache_.size(); i++ ) if ( cache_[i]->second.matches(key) ) ptr = cache_[i]; // none found, make new data if ( ptr == NULL ) { // pick an appropriate place if ( mode_ == MINMEM ) // MINMEM: remove unreferenced purge(); if ( mode_ == NORMAL ) // NORMAL: replace unreferenced for ( int i = 0; i < cache_.size(); i++ ) if ( cache_[i]->first == 0 ) { ptr = cache_[i]; ptr->second = T(key); break; } // otherwise add new if ( ptr == NULL ) { ptr = new std::pair( 0, T(key) ); cache_.push_back( ptr ); } } Reference result( ptr ); T::mutex.unlock(); return result; // we have a ref to the new obj, so it is thread safe } template void ObjectCache::set_mode( const MODE& mode ) { mode_ = mode; } template void ObjectCache::purge() { for ( int i = cache_.size() - 1; i >= 0; i-- ) if ( cache_[i]->first == 0 ) { delete cache_[i]; cache_.erase( cache_.begin() + i ); } } template void ObjectCache::destroy() { cache_.clear(); } template void ObjectCache::debug() const { for ( int i = 0; i < cache_.size(); i++ ) std::cout << "Cache pos: " << i << "\t Refs: " << cache_[i]->first << "\t" << cache_[i]->second.format() << "\n"; } template class ObjectCache; template class ObjectCache; template class ObjectCache; // clipper instance ClipperInstance ClipperInstantiator::inst; ClipperInstance::ClipperInstance() { } ClipperInstance::~ClipperInstance() { xmcache_.purge(); hdcache_.purge(); sgcache_.purge(); } void ClipperInstance::destroy() { xmcache_.destroy(); hdcache_.destroy(); sgcache_.destroy(); } } // namespace clipper clipper/clipper/core/clipper_instance.h000644 000765 000000 00000006271 11766652736 020513 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_instance.h Header file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_INSTANCE #define CLIPPER_INSTANCE #include "hkl_data.h" #include "xmap.h" namespace clipper { // \internal Class used to instantiate cache objects class ClipperInstance { public: ClipperInstance(); ~ClipperInstance(); const Util& util() const { return util_; } ObjectCache& spacegroup_cache() { return sgcache_; } ObjectCache& xmap_cache() { return xmcache_; } ObjectCache& hkl_data_cache() { return hdcache_; } void destroy(); //!< VERY DANGEROUS, DO NOT USE private: Util util_; ObjectCache sgcache_; ObjectCache xmcache_; ObjectCache hdcache_; }; // \internal Class used to instantiate cache objects class ClipperInstantiator { public: ClipperInstantiator() {} ~ClipperInstantiator() {} static ClipperInstance& instance() { return inst; } private: static ClipperInstance inst; }; } // namespace clipper #endif clipper/clipper/core/clipper_memory.cpp000644 000765 000000 00000012245 11766652736 020550 0ustar00ccbwheel000000 000000 /* clipper_memory.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_memory.h" namespace clipper { //Mutex PropertyManager::mutex = Mutex(); /*! Makes copies of all property objects. */ PropertyManager::PropertyManager( const PropertyManager& mgr ) { copy( mgr ); } /*! Clears manager then makes copies of all property objects. */ PropertyManager& PropertyManager::operator =( const PropertyManager& mgr ) { return copy( mgr ); } /*! Deletes all stored properties. */ PropertyManager::~PropertyManager() { //mutex.lock(); for ( int i = 0; i < property_.size(); i++ ) delete property_[i].second; property_.clear(); //mutex.unlock(); } /*! This function is used by the copy constructor and assignement operator and is also useful for derived classes. */ PropertyManager& PropertyManager::copy( const PropertyManager& mgr ) { //mutex.lock(); for ( int i = 0; i < property_.size(); i++ ) delete property_[i].second; property_.clear(); for ( int i = 0; i < mgr.property_.size(); i++ ) property_.push_back( std::pair( mgr.property_[i].first, mgr.property_[i].second->clone() ) ); //mutex.unlock(); return *this; } /* \param label The label of the property to be returned. \param property The property object. \return true on success. */ bool PropertyManager::set_property( const std::string& label, const Property_base& property ) { //mutex.lock(); property_.push_back( std::pair( label, property.clone() ) ); //mutex.unlock(); return true; } /*! \param label The label of the property to be returned. \return the property object. */ const Property_base& PropertyManager::get_property( const std::string& label ) const { //mutex.lock(); const Property_base* result = NULL; for ( int i = 0; i < property_.size(); i++ ) if ( label == property_[i].first ) { result = property_[i].second; break; } //mutex.unlock(); if ( result == NULL ) Message::message( Message_fatal( "PropertyManager: label not found.\n" ) ); return *result; } /*! \param label The label of the property to be tested. \return true on success. */ bool PropertyManager::exists_property( const std::string& label ) const { //mutex.lock(); bool result = false; for ( int i = 0; i < property_.size(); i++ ) if ( label == property_[i].first ) { result = true; break; } //mutex.unlock(); return result; } /* \param label The label of the property to be deleted. \return true on success. */ bool PropertyManager::delete_property( const std::string& label ) { //mutex.lock(); bool result = false; for ( int i = 0; i < property_.size(); i++ ) if ( label == property_[i].first ) { delete property_[i].second; property_.erase( property_.begin() + i ); result = true; break; } //mutex.unlock(); return result; } // template compilations template class Property; template class Property; template class Property; template class Property; } // namespace clipper clipper/clipper/core/clipper_memory.h000644 000765 000000 00000017752 11766652736 020225 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_memory.h Header file for clipper memory handlers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MEMORY #define CLIPPER_MEMORY #include "clipper_thread.h" #include namespace clipper { //! Base class for properties of arbitrary types class Property_base { public: virtual Property_base* clone() const = 0; //!< factory copy method virtual ~Property_base() {}; //!< destructor }; //! Template for a property holding an arbitrary type template class Property : public Property_base { public: //! constructor: takes contents explicit Property( const T& val ) { val_ = val; } ~Property() {} Property_base* clone() const { return new Property( *this ); } const T& value() const { return val_; } //!< return value of contents private: T val_; }; //! Class for holding a list of labelled properties of arbitrary types /*! To add a property list to an object, derive it from this class, or include a member and mirror the methods. To add a property, simply call insert_property(label,property). Properties must be objects derived from clipper::Propert_base. Usually, you can just use the template form, clipper::Property. To read a property which you know exists and is of a particular type, use: \code const T& obj = dynamic_cast& >(list.get_property( label )).value(); \endcode If you are unsure if a property is present, use the exists_property(label) method. If you are unsure of a property's type, dynamic cast a pointer and test for null. e.g. \code if ( !list.exists_property( label ) ) { error("No such property"); } const Property_base* ptr = &list.get_property( label ); if ( dynamic_cast(ptr) == NULL ) { error("Wrong type"); } const T& obj = *(dynamic_cast(ptr)); \endcode */ class PropertyManager { public: PropertyManager() {} //!< null constructor PropertyManager( const PropertyManager& mgr ); //!< copy constructor PropertyManager& operator =( const PropertyManager& mgr ); //!< assign op ~PropertyManager(); //!< destructor PropertyManager& copy( const PropertyManager& mgr ); //!< copy manager //! add a labelled property to the list bool set_property(const std::string& label, const Property_base& property); //! get a labelled property from the list const Property_base& get_property( const std::string& label ) const; bool exists_property(const std::string& label) const; //!< test for property bool delete_property(const std::string& label); //!< delete property private: std::vector > property_; //static Mutex mutex; //!< thread safety }; //! Object Cache manager /*! The object cache is a tool for storing information which may appear several times. Examples include tables of information for spacegroups or crystallographic maps. When a new object is created, a check is first done to see if such an object already exists in the cache, in which case that copy is used. Otherwise a new copy is added to the cache. A cached object must implement: - a constructor from a type T - a method 'matches(T)' which tests if it constructed from that object - a 'format()' method, returning a string description of the contents The type T should be a compact unique description of the object. Referring to the cache returns an ObjectCache::Reference to a cache object. This object performs reference counting, which is used for garbage collection. To retrieve the actual cached data, use the ObjectCache::Reference::data() method. The data is held at a fixed memory location, therefore pointers to the data may be safely kept, as long as they are discarded as soon as the reference is discarded (at which point garbage collection may occur). Ideally this would be a class with static members only, but some compilers have trouble with static members of template classes. Garbage collection modes include: - ObjectCache::NORMAL : Remove an old object only when a new object is required and an old object is no longer in use. (default) - ObjectCache::MINMEM : Remove an old object as soon as it is no longer in use. - ObjectCache::MAXMEM : Never remove old objects. The more memory hungry modes may improve performance for some problems where a new object may be created which was already used and destroyed before. */ template class ObjectCache { public: //! ObjectCache reference class class Reference { public: Reference() : obj_(NULL) {} Reference( const Reference& other ); ~Reference(); void operator =( const Reference& other ); bool is_null() const { return obj_ == NULL; } const T& data() const { return obj_->second; } private: std::pair* obj_; //! unsafe constructor (thread must be locked) Reference( std::pair* obj ) { obj_ = obj; obj_->first++; } friend class ObjectCache; }; enum MODE { NORMAL, MINMEM, MAXMEM }; //!< garbage collection mode ObjectCache(); //!< constructor ~ObjectCache(); //!< destructor, can message on contents void set_mode( const MODE& mode ); //!< set garbage collection mode void purge(); //!< purge unreferenced objects from cache void destroy(); //!< VERY DANGEROUS, DO NOT USE void debug() const; //! cache or return data by key Reference cache( const typename T::Key& key ); private: std::vector*> cache_; //!< the cache ptrs MODE mode_; //!< the garbage collection mode }; // for template implementations, see clipper_instance.cpp } // namespace clipper #endif clipper/clipper/core/clipper_message.cpp000644 000765 000000 00000006041 11766652736 020661 0ustar00ccbwheel000000 000000 /* clipper_message.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_message.h" namespace clipper { int Message::message_level_ = 5; int Message::fatal_level_ = 9; std::ostream* Message::stream_ = &std::cerr; Message message; Message::Message() { message_level_ = 5; fatal_level_ = 9; set_stream( std::cerr ); } void Message::set_stream( std::ostream& stream ) { stream_ = &stream; } void Message::set_message_level( const int& level ) { if ( level < 1 ) message_level_ = 1; else if ( level > fatal_level_ ) message_level_ = fatal_level_; else message_level_ = level; } void Message::set_fatal_level( const int& level ) { if ( level < message_level_ ) fatal_level_ = message_level_; else if ( level > 9 ) fatal_level_ = 9; else fatal_level_ = level; } } // namespace clipper clipper/clipper/core/clipper_message.h000644 000765 000000 00000014154 11766652736 020332 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_message.h Header file for clipper message handler */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MESSAGE #define CLIPPER_MESSAGE #include #include namespace clipper { //! Message handler class /*! The message handler is a static class which handles messages and errors. It has 3 properties: - the output stream: to which messages will be directed (default stderr) - message level: messages with a level >= this will be output (default 5) - fatal level: messages with a level >= this will be fatal (default 9) Levels may be in the range 1-9. They are priorotised as follows: - 1-4 messages, never fatal - 5-8 warning, may be fatal - 9: always fatal. The fatal level must be greater than or equal to the message level, and greater than or equal to 5. A message is any object which implements the following methods: \code const std::string& text() const; int level() const; \endcode The level method may be static. Messages are usually derived from Message_base. */ class Message { public: Message(); //!< null constuctor //! return the current stream static std::ostream& stream() { return *stream_; } //! return the current message level static const int& message_level() { return message_level_; } //! return the current fatal error level static const int& fatal_level() { return fatal_level_; } //! set the output stream static void set_stream( std::ostream& stream ); //! set the current message level static void set_message_level( const int& level ); //! set the current fatal error level static void set_fatal_level( const int& level ); //! pass a message template inline static void message( const T& message ) { if ( message.level() >= Message::message_level() ) { Message::stream() << message.text() << "\n"; if ( message.level() >= Message::fatal_level() ) throw message; } } private: static int message_level_; static int fatal_level_; static std::ostream* stream_; }; //! Base type for messages class Message_base { public: const std::string& text() const; int level() const; protected: Message_base() {} }; //! Generic message class Message_generic : public Message_base { public: Message_generic( const int& level, const std::string& text ) : text_( text ), level_( level ) {} const std::string& text() const { return text_; } const int& level() const { return level_; } private: std::string text_; int level_; }; //! Fatal message (level = 9) class Message_fatal : public Message_base { public: Message_fatal( const std::string& text ) : text_( text ) {} const std::string& text() const { return text_; } static int level() { return 9; } private: std::string text_; }; //! Warning message (level = 5) class Message_warn : public Message_base { public: Message_warn( const std::string& text ) : text_( text ) {} const std::string& text() const { return text_; } static int level() { return 5; } private: std::string text_; }; //! Info message (level = 1) class Message_info : public Message_base { public: Message_info( const std::string& text ) : text_( text ) {} const std::string& text() const { return text_; } static int level() { return 1; } private: std::string text_; }; //! Constructor message (level = 2) class Message_ctor : public Message_base { public: Message_ctor( const std::string& text ) : text_( "+"+text ) {} const std::string& text() const { return text_; } static int level() { return 2; } private: std::string text_; }; //! Destructor message (level = 2) class Message_dtor : public Message_base { public: Message_dtor( const std::string& text ) : text_( "-"+text ) {} const std::string& text() const { return text_; } static int level() { return 2; } private: std::string text_; }; } // namespace clipper #endif clipper/clipper/core/clipper_precision.h000644 000765 000000 00000005230 11766652736 020674 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_precision.h Header file for clipper precision */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_PRECISION #define CLIPPER_PRECISION #include "clipper_sysdep.h" namespace clipper { //! ftype definition for floating point representation /*! This type is used for all floating point values except data. The whole package could be templatised on ftype. However for now it is typedef'ed */ typedef ftype64 ftype; //! xtype definition for import/export of data typedef ftype64 xtype; } // namespace clipper #endif clipper/clipper/core/clipper_stats.cpp000644 000765 000000 00000012450 11766652736 020374 0ustar00ccbwheel000000 000000 /* clipper_stats.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_stats.h" namespace clipper { ftype Histogram::sum() const { ftype s = 0.0; for ( int i = 0; i < data.size(); i++ ) s += data[i]; return s; } ftype Histogram::y( const ftype& x ) const { ftype xi = indexf( truncate( x ) ) - 0.5; int i = Util::intf( xi ); ftype xf = xi - ftype( i ); ftype y0 = ( i >= 0 ) ? data[i ] : -data.front(); ftype y1 = ( i+1 < size() ) ? data[i+1] : -data.back(); return ( (1.0-xf)*y0 + xf*y1 ); } const Histogram& Histogram::operator += ( const Histogram& h ) { if ( data.size() != h.data.size() ) Message::message( Message_fatal("Histogram: sum of unequal histograms") ); for ( int i = 0; i < data.size(); i++ ) data[i] += h.data[i]; return (*this); } // generic ordinal void Generic_ordinal::init( const Range& range, const int num_ranges ) { nranges = ftype( num_ranges ); hist.clear(); hist.resize( num_ranges + 1, 0.0 ); range_ = range; } void Generic_ordinal::init( const std::vector& values, const int num_ranges ) { Range range; for ( int i = 0; i < values.size(); i++ ) range.include( values[i] ); init( range, num_ranges ); for ( int i = 0; i < values.size(); i++ ) accumulate( values[i] ); prep_ordinal(); } ftype Generic_ordinal::ordinal( const ftype& value ) const { ftype r = ( value - range_.min() ) / ( range_.max() - range_.min() ); r = Util::bound( 0.0, r, 0.99999 ) * nranges; int i = int( r ); r -= floor( r ); return (1.0-r)*hist[i] + r*hist[i+1]; } void Generic_ordinal::accumulate( const ftype& value ) { ftype r = ( value - range_.min() ) / ( range_.max() - range_.min() ); r = Util::bound( 0.0, r, 0.99999 ) * nranges; int i = int( r ); hist[i+1] += 1.0; } void Generic_ordinal::accumulate( const ftype& value, const ftype& weight ) { ftype r = ( value - range_.min() ) / ( range_.max() - range_.min() ); r = Util::bound( 0.0, r, 0.99999 ) * nranges; int i = int( r ); hist[i+1] += weight; } void Generic_ordinal::prep_ordinal() { for ( int i = 1; i < hist.size(); i++ ) hist[i] += hist[i-1]; for ( int i = 0; i < hist.size(); i++ ) hist[i] = hist[i] / hist.back(); } void Generic_ordinal::invert() { std::vector hinv( hist.size() ); hinv[0] = range_.min(); hinv[hist.size()-1] = range_.max(); for ( int i = 1; i < hist.size()-1; i++ ) { ftype target = ftype(i)/nranges; ftype guess = 0.5 * ( range_.max() + range_.min() ); ftype step = 0.5 * ( range_.max() - range_.min() ); for ( int j = 0; j < 10; j++ ) { if ( ordinal( guess ) > target ) guess -= step; else guess += step; step *= 0.5; } hinv[i] = Util::bound( range_.min(), guess, range_.max() ); } range_ = Range( 0.0, 1.0 ); hist = hinv; } // deprecated fns void Generic_ordinal::init( const int num_ranges ) { nranges = ftype( num_ranges ); hist.clear(); hist.resize( num_ranges + 1, 0.0 ); } void Generic_ordinal::add_pass_1( const ftype& value ) { range_.include( value ); } void Generic_ordinal::add_pass_2( const ftype& value ) { accumulate( value ); } } // namespace clipper clipper/clipper/core/clipper_stats.h000644 000765 000000 00000020674 11766652736 020050 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_stats.h Header file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_STATS #define CLIPPER_STATS #include "clipper_types.h" namespace clipper { //! Range - upper and lower bounds of some type template class Range { public: //! null constructor inline Range() { lmin = 999999999; lmax = -999999999; } //! constructor inline Range( const T& min, const T& max ) { lmin = min; lmax = max; } inline const T& min() const { return lmin; } //!< minimum value inline const T& max() const { return lmax; } //!< maximum value inline T range() const { return lmax-lmin; } //!< range = max - min //! update limits to include a new datum inline void include( const T& datum ) { lmin = (datumlmax)?datum:lmax; } //! test if data is within limits ( min <= datum <= max ) inline bool contains( const T& datum ) const { return ( datum >= lmin && datum <= lmax ); } //! truncate data to be within range inline T truncate( const T& datum ) const { return Util::bound( lmin, datum, lmax ); } private: T lmin, lmax; }; //! Range sampling: discrete sampling of a real range. class Range_sampling : public Range { public: //! null constructor inline Range_sampling() : n_(0) {} //! constructor: from number of samplings inline Range_sampling( const int& n ) : n_(n) {} //! constructor: from range and number of samplings inline Range_sampling( const Range& range, const int& n ) : Range( range ), n_(n) {} //! return fractional posn in counting range from x-value (0..n) inline ftype indexf( const ftype& x ) const { return ftype(size())*(x-min())/range(); } //! return x-value (0..n) from fractional posn in counting range inline ftype x( const ftype& i ) const { return range()*i/ftype(size())+min(); } //! return nearest index to particular x-value inline int index( const ftype& x ) const { return Util::intf( indexf(x) ); } //! return nearest index to particular x-value (bounded 0...n-1) inline int index_bounded( const ftype& x ) const { return Util::bound( 0, Util::intf( indexf(x) ), size()-1 ); } //! return x-value corresponding to centre of i'th range inline ftype x( const int& i ) const { return x( ftype(i)+0.5 ); } //! return x-value corresponding to bottom of i'th range inline ftype x_min( const int& i ) const { return x( ftype(i) ); } //! return x-value corresponding to top of i'th range inline ftype x_max( const int& i ) const { return x( ftype(i)+1.0 ); } //! return number of samplings in range inline int size() const { return n_; } private: int n_; }; //! General histogram class /*! This class is used to accumulate and access a histogram of values spread over a specified range. On storing data or retrieving by interpolation the range is checked. */ class Histogram : public Range_sampling { public: //! null constructor Histogram() {} //! constructor: from range and sampling Histogram( const Range& range, const int& n ) : Range_sampling( range, n ), data( n, 0.0 ) {} //! add value to histogram (if it is in range) void accumulate( const ftype& x ) { if ( contains(x) ) data[ index_bounded(x) ] += 1.0; } //! add specified value to histogram (if it is in range) void accumulate( const ftype& x, const ftype& w ) { if ( contains(x) ) data[ index_bounded(x) ] += w; } //! return sum of whole histogram ftype sum() const; //! return value at index in histogram (Note: no bound check on i) inline const ftype& y( const int& i ) const { return data[i]; } //! return value at interpolated position in histogram ftype y( const ftype& x ) const; //! add the contents of two histograms (size must match) const Histogram& operator += ( const Histogram& h ); // inherited functions listed for documentation purposes //-- inline ftype x( const int& i ) const; //-- inline ftype x_min( const int& i ) const; //-- inline ftype x_max( const int& i ) const; //-- inline int size() const; private: std::vector data; }; //! Generic ordinal gernerator /*! This is a generic fast ordinal calculator. It is supplied with a list of values, from which it prepares a cumulative distribution function. This may the used to return the approximate fracitonal ordinal (in the range 0...1) for any given value from the distibution. The distibution may be initialised by providing a vector of values from the distribution, or by adding the values and calling prep_ordinal(). This distribution may also be inverted. Generation of a value from an ordinal may be used for generating random values from a given distribution, or for histogram matching. */ class Generic_ordinal { public: //! null constructor Generic_ordinal() {} //! constructor: from range and sampling Generic_ordinal( const Range& range, const int& n ) { init( range, n ); } //! initialiser: takes the source range and sampling void init( const Range& range, const int num_ranges = 1000 ); //! initialiser: takes the source distibution and a number of bins void init( const std::vector& values, const int num_ranges = 1000 ); //! return reflection ordinal ftype ordinal( const ftype& value ) const; //! accumulate values to build the distribution void accumulate( const ftype& value ); //! accumulate values to build the distribution void accumulate( const ftype& value, const ftype& weight ); //! generate the ordinal histogram void prep_ordinal(); //! invert distribution to get value from ordinal void invert(); //! DEPRECATED: initialiser: takes a number of bins for histogram void init( const int num_ranges = 1000 ); //! DEPRECATED: add a value to the distribution (pass 1 of 2) void add_pass_1( const ftype& value ); //! DEPRECATED: add a value to the distribution (pass 2 of 2) void add_pass_2( const ftype& value ); protected: ftype nranges; //!< number of ranges Range range_; //!< resolution range of data std::vector hist; //!< histogram of reflections vs resolution }; } // namespace clipper #endif clipper/clipper/core/clipper_sysdep.h000644 000765 000000 00000013146 12506727731 020204 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_sysdep.h Header file for clipper system dependencies */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SYSDEP #define CLIPPER_SYSDEP /* cmath is so variable, that we ignore it and use the C version: - include the math library - mirror into the 'std' namespace as below: */ #if defined(sun) || defined(sgi) || defined(__osf__) || defined(_MSC_VER) #include #include #include #include #ifndef M_PI #define M_PI 3.14159265358979 #endif #define rint(x) (floor((x)+0.5)) namespace std { using ::floor; using ::ceil; using ::fabs; using ::fmod; using ::sqrt; using ::sin; using ::cos; using ::tan; using ::asin; using ::acos; using ::atan; using ::sinh; using ::cosh; using ::tanh; using ::atan2; using ::exp; using ::log; using ::pow; } #else #include #endif /* fixes for unexpected macros */ #if defined(isnan) #undef isnan #endif /* numeric types, for where they are critical */ namespace clipper { typedef float ftype32; typedef double ftype64; typedef int itype32; typedef unsigned int uitype32; # define CLIPPER_NAN_MASK_A_32 0x7f800000U # define CLIPPER_NAN_MASK_B_32 0x007fffffU # define CLIPPER_NULL_MASK_32 0x7fc00000U #if defined(__osf__) || defined(__amd64__) typedef long itype64; typedef unsigned long uitype64; # define CLIPPER_NAN_MASK_A_64 0x7ff0000000000000UL # define CLIPPER_NAN_MASK_B_64 0x000fffffffffffffUL # define CLIPPER_NULL_MASK_64 0x7ff8000000000000UL #else typedef long long itype64; typedef unsigned long long uitype64; # define CLIPPER_NAN_MASK_A_64 0x7ff0000000000000ULL # define CLIPPER_NAN_MASK_B_64 0x000fffffffffffffULL # define CLIPPER_NULL_MASK_64 0x7ff8000000000000ULL #endif } /* threading libraries and definitions */ #ifndef CLIPPER_DISABLE_THREADS #if defined(__WIN32__) || defined(_WIN32) // Through this header file, all windows macros are included in all programs // that use clipper. Avoid some conflicts. #define HKL HKL_RENAMED // adding WIN32_LEAN_AND_MEAN makes some or all #undefs not necessary, // but for now I'm leaving older workarounds unchanged #ifndef WIN32_LEAN_AND_MEAN #define WIN32_LEAN_AND_MEAN 1 #endif #include #undef small #undef CompareString #undef NO_ERROR #undef HKL #undef AddAtom #define CLIPPER_MUTEX_INIT(MUTEX) InitializeCriticalSection(MUTEX) #define CLIPPER_MUTEX_FREE(MUTEX) DeleteCriticalSection(MUTEX) #define CLIPPER_MUTEX_LOCK(MUTEX) EnterCriticalSection(MUTEX) #define CLIPPER_MUTEX_UNLK(MUTEX) LeaveCriticalSection(MUTEX) #define CLIPPER_MUTEX_TYPE CRITICAL_SECTION #define CLIPPER_THREAD_EXEC(THREAD,ENTRY,ARG) (THREAD=CreateThread(0,0,(LPTHREAD_START_ROUTINE)ENTRY,(void*)ARG,0,NULL),THREAD!=NULL) #define CLIPPER_THREAD_JOIN(THREAD) (WaitForSingleObject(THREAD,INFINITE)>=0) #define CLIPPER_THREAD_TYPE HANDLE #define CLIPPER_THREAD_ARGTYPE LPVOID #define CLIPPER_THREAD_RETTYPE DWORD #else #include #define CLIPPER_MUTEX_INIT(MUTEX) pthread_mutex_init(MUTEX,NULL) #define CLIPPER_MUTEX_FREE(MUTEX) pthread_mutex_destroy(MUTEX) #define CLIPPER_MUTEX_LOCK(MUTEX) pthread_mutex_lock(MUTEX) #define CLIPPER_MUTEX_UNLK(MUTEX) pthread_mutex_unlock(MUTEX) #define CLIPPER_MUTEX_TYPE pthread_mutex_t #define CLIPPER_THREAD_EXEC(THREAD,ENTRY,ARG) (pthread_create(&THREAD,NULL,ENTRY,(void*)ARG)==0) #define CLIPPER_THREAD_JOIN(THREAD) (pthread_join(THREAD,NULL)==0) #define CLIPPER_THREAD_TYPE pthread_t #define CLIPPER_THREAD_ARGTYPE void* #define CLIPPER_THREAD_RETTYPE void* #endif #endif #endif clipper/clipper/core/clipper_test.cpp000644 000765 000000 00000007374 11766652736 020226 0ustar00ccbwheel000000 000000 /* clipper_test.cpp: implementation file for clipper self-test functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_test.h" namespace clipper { Test_base::Test_base() { stream_ = NULL; count = error_count = 0; } void Test_base::set_stream( std::ostream& stream ) { //stream.width(?); stream.precision(8); stream_ = &stream; } //! test that the next value matches the stored data bool Test_base::test( const String& id, const double& value ) { bool pass = false; if ( stream_ != NULL ) *stream_ << value << "\n"; if ( count < data_val.size() ) { double val( data_val[count] ); double tol( data_tol[count] ); if ( fabs( value - val ) < tol ) { pass = true; } else { std::cerr << "Self test: " << id << count << " Result: " << val-tol << " < " << value << " < " << val+tol << "\n"; } } else if ( count == data_val.size() ) { Message::message( Message_warn( "Self test: out of data." ) ); } count++; if ( !pass ) error_count++; return pass; } bool Test_base::test( const String& id, const double& value, const double& val, const double& tol ) { bool pass = false; if ( fabs( value - val ) < tol ) { pass = true; } else { std::cerr << "Self test: " << id << " Result: " << val-tol << " < " << value << " < " << val+tol << "\n"; } if ( !pass ) error_count++; return pass; } bool Test_base::test( const String& id, const int& value, const int& val ) { bool pass = false; if ( value == val ) { pass = true; } else { std::cerr << "Self test: " << id << " Result: " << value << " == " << val << "\n"; } if ( !pass ) error_count++; return pass; } } // namespace clipper clipper/clipper/core/clipper_test.h000644 000765 000000 00000005571 11766652736 017670 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_test.h Header file for clipper self-test functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_TEST #define CLIPPER_TEST #include "clipper_types.h" namespace clipper { //! Base class for clipper self-test classes. /*! Override this class with test classes for each clipper package. */ class Test_base { public: Test_base(); void set_stream( std::ostream& stream ); protected: bool test( const String& id, const double& value ); bool test( const String& id, const double& value, const double& val, const double& tol ); bool test( const String& id, const int& value, const int& val ); std::ostream* stream_; std::vector data_val, data_tol; int count, error_count; }; } // namespace clipper #endif clipper/clipper/core/clipper_thread.cpp000644 000765 000000 00000005402 11766652736 020504 0ustar00ccbwheel000000 000000 /* clipper_thread.cpp: implementation file for threading handlers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_thread.h" #ifndef CLIPPER_DISABLE_THREADS namespace clipper { Mutex Thread_base::mutex_global = Mutex(); int Thread_base::next_id = 0; Thread_base::Thread_base() { lock(); id_ = next_id++; unlock(); } bool Thread_base::run() { return CLIPPER_THREAD_EXEC( thread, Thread_base::Entry, this ); } bool Thread_base::join() { return CLIPPER_THREAD_JOIN( thread ); } CLIPPER_THREAD_RETTYPE Thread_base::Entry( CLIPPER_THREAD_ARGTYPE thisptr ) { ((Thread_base*)thisptr)->Run(); return NULL; } } // namespace clipper #endif clipper/clipper/core/clipper_thread.h000644 000765 000000 00000011601 11766652736 020147 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_thread.h Header file for clipper threading handlers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_THREAD #define CLIPPER_THREAD #include "clipper_message.h" #include "clipper_sysdep.h" namespace clipper { #ifndef CLIPPER_DISABLE_THREADS //! Mutex class: used for locking and unlocking shared resources. /*! Create a mutex for any sharted resource, i.e. non-stack object used by a multi-threaded program. The lock and unlock methods lock that resource. Recursive locks are not allowed. */ class Mutex { public: //! constructor: create the mutex Mutex() { CLIPPER_MUTEX_INIT( &mutex ); } //! destructor: destroy the mutex ~Mutex() { CLIPPER_MUTEX_FREE( &mutex ); } //! lock the mutex inline void lock() { CLIPPER_MUTEX_LOCK( &mutex ); } //! unlock the mutex inline void unlock() { CLIPPER_MUTEX_UNLK( &mutex ); } protected: CLIPPER_MUTEX_TYPE mutex; }; //! Thread base class: Override this to create new threads /*! To create a thread, override this class. Store data as members with accessors to set input and read output. Override the Run() method to do the actual work. e.g. the following class implements a thread which can sum a list of numbers. \code class Thread_test : public Thread_base { public: class Data : public std::vector { public: Data() {} Data( std::vector v ) : std::vector(v) {} }; void Run() { sum = 0; while ( 1 ) { lock(); int c = current++; unlock(); if ( c >= data_.size() ) break; sum += data_[c]; } } static void set_data( Data d ) { data_ = d; } static Data data_; static int current; int sum; }; \endcode */ class Thread_base { public: Thread_base(); virtual ~Thread_base() {} bool run(); bool join(); static void lock() { mutex_global.lock(); } static void unlock() { mutex_global.unlock(); } int id() const { return id_; } protected: virtual void Run() = 0; private: static CLIPPER_THREAD_RETTYPE Entry( CLIPPER_THREAD_ARGTYPE thisptr ); static Mutex mutex_global; static int next_id; CLIPPER_THREAD_TYPE thread; int id_; }; #else class Mutex { public: Mutex() {} ~Mutex() {} inline void lock() {} inline void unlock() {} }; class Thread_base { public: Thread_base() {} virtual ~Thread_base() {} bool run() { Run(); return true; } bool join() { return true; } static void lock() {} static void unlock() {} int id() const { return -1; } protected: virtual void Run() { clipper::Message::message( clipper::Message_fatal( "No Run method defined" ) ); } }; #endif } // namespace clipper #endif clipper/clipper/core/clipper_types.cpp000644 000765 000000 00000012424 11766652736 020403 0ustar00ccbwheel000000 000000 /* clipper_types.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_types.h" #include namespace clipper { String::String( const char* str, const int l ) { std::ostringstream s; for ( int i = 0; i < l; i++ ) s << str[i]; *this = s.str(); } String::String( const int i, const int w ) { std::ostringstream s; s.width(w); s << i; *this = s.str(); } String::String( const long i, const int w ) { std::ostringstream s; s.width(w); s << i; *this = s.str(); } String::String( const float f, const int w, const int p ) { std::ostringstream s; s.width(w); s.precision(p); s << f; *this = s.str(); } String::String( const double f, const int w, const int p ) { std::ostringstream s; s.width(w); s.precision(p); s << f; *this = s.str(); } std::vector String::split(const String sep) const { std::vector splitstr; size_t tokbeg = 0, tokend = 0; while (1) { tokbeg = find_first_not_of(sep, tokend); if (tokbeg == String::npos) return splitstr; tokend = find_first_of(sep, tokbeg); if (tokend == String::npos) break; splitstr.push_back( substr(tokbeg, tokend-tokbeg) ); } splitstr.push_back( substr(tokbeg) ); return splitstr; } String String::trim() const { String trimmed; int i, j; for ( i = 0; i < length(); i++ ) if ( !isspace( (*this)[i] ) ) break; for ( j = length()-1; j >= 0; j-- ) if ( !isspace( (*this)[j] ) ) break; return substr( i, j-i+1 ); } String String::tail() const { return substr( rfind( '/' ) + 1 ); } String String::head() const { return substr( 0, find( '/' ) ); } String String::nohead() const { size_t p = find( '/' ); return ( p == String::npos ) ? "" : substr( p + 1 ); } String String::notail() const { size_t p = rfind( '/' ); return ( p == String::npos ) ? "" : substr( 0, p ); } String String::rational( const double f, const int b, const bool sign ) { std::ostringstream s; int n = Util::intr( fabs( b * f ) ); int d = b; if (sign) s << ( ( f > 0 ) ? "+" : "-" ); else s << ( ( f > 0 ) ? "" : "-" ); for ( int i = 5; i > 1; i-- ) { if ( ( n % i == 0 ) && ( d % i == 0 ) ) { n /= i; d /= i; } } s << n; if ( d != 1 ) s << "/" << d; return s.str();; } int String::i() const { std::istringstream s(*this); int i; s >> i; return i; } long String::l() const { std::istringstream s(*this); long i; s >> i; return i; } ftype32 String::f32() const { std::istringstream s(*this); float f; s >> f; return f; } ftype64 String::f64() const { std::istringstream s(*this); double f; s >> f; return f; } ftype String::f() const { std::istringstream s(*this); ftype f; s >> f; return f; } ftype String::rational() const { const String& s = (*this); int i; for ( i = 0; i < s.length(); i++ ) if ( s[i] == '/' ) break; if ( i == s.length() ) return ( s.f() ); return ( String(s.substr(0,i)).f() / String(s.substr(i+1)).f() ); } // template compilations template class Vec3; template class Mat33; template class Mat33sym; template class Matrix; template class Vec3; template class Mat33; template class Mat33sym; template class Matrix; } // namespace clipper clipper/clipper/core/clipper_types.h000644 000765 000000 00000067415 12543245351 020043 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_types.h Header file for clipper basic types */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_TYPES #define CLIPPER_TYPES #include "clipper_util.h" #include "clipper_memory.h" namespace clipper { // forward definitions template class Mat33sym; //! String extension with simple parsing methods /*! String extension with primitive 'split' operation for parsing and pathname processing operations. */ class String : public std::string { public: inline String() : std::string() {} //!< null constructor inline String( const std::string str ) : std::string( str ) {} //!< constructor: from string inline String( const char* str ) : std::string( str ) {} //!< constructor: from char* String( const char* str, const int l ); //!< constructor: from char* String( const int i, const int w = 4 ); //!< constructor: from int String( const long i, const int w = 4 ); //!< constructor: from long //! constructor: from float String( const float f, const int w = 6, const int p = 6 ); //! constructor: from double String( const double f, const int w = 6, const int p = 6 ); //! String splitter - a very simple parser component std::vector split(const String sep) const; //! Return copy of string without leading and trailing blanks String trim() const; //! get trailing path element String tail() const; //! remove trailing path element String head() const; //! get leading path element String nohead() const; //! remove leading path element String notail() const; //! construct string from rational f using base b static String rational( const double f, const int b, const bool sign=false ); int i() const; //!< convert to int long l() const; //!< convert to long ftype32 f32() const; //!< convert to float ftype64 f64() const; //!< convert to double ftype f() const; //!< convert to ftype ftype rational() const; //!< convert from rational to ftype }; //! 3-vector class template class Vec3 { public: //! null constructor inline Vec3() {} //! constructor: from individual values inline Vec3( const T& v0, const T& v1, const T& v2 ) { vec[0] = v0; vec[1] = v1; vec[2] = v2; } //! constructor: copy/convert template explicit Vec3( const Vec3& v ) { vec[0] = TT(v[0]); vec[1] = TT(v[1]); vec[2] = TT(v[2]); } //! test equality bool equals( const Vec3& v, const T& tol ) const; //! get element inline const T& operator []( const int& i ) const { return vec[i]; } //! set element inline T& operator []( const int& i ) { return vec[i]; } //! return unit vector with same direction as this vector inline Vec3 unit() const { return (*this)*T(1.0/sqrt(ftype(vec[0]*vec[0]+vec[1]*vec[1]+vec[2]*vec[2]))); } //! return zero vector inline static Vec3 zero() { return Vec3( 0, 0, 0 ); } //! return null vector (only valid for floating point types) inline static Vec3 null() { Vec3 v( 0, 0, 0 ); Util::set_null(v.vec[0]); return v; } //! test for null vector inline bool is_null() const { return Util::is_nan( vec[0] ); } //! Vector dot product (equivalent to *) inline static T dot( const Vec3& v1, const Vec3& v2 ) { return (v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2]); } //! Vector cross product inline static Vec3 cross( const Vec3& v1, const Vec3& v2 ) { return Vec3(v1[1]*v2[2]-v2[1]*v1[2], v1[2]*v2[0]-v2[2]*v1[0], v1[0]*v2[1]-v2[0]*v1[1]); } //! return formatted String representation String format() const { return "("+String(vec[0],10,4)+","+String(vec[1],10,4)+","+String(vec[2],10,4)+")"; } //! add another vector to this one inline const Vec3& operator += ( const Vec3& v ) { vec[0] += v[0]; vec[1] += v[1]; vec[2] += v[2]; return (*this); } //! subtract another vector from this one inline const Vec3& operator -= ( const Vec3& v ) { vec[0] -= v[0]; vec[1] -= v[1]; vec[2] -= v[2]; return (*this); } //! Vector equality (for floating point types see equals()) //-- friend int operator == ( const Vec3& v1, const Vec3& v2 ); //! Vector inequality (for floating point types see equals()) //-- friend int operator != ( const Vec3& v1, const Vec3& v2 ); //! Vector negation operator //-- friend Vec3 operator -( const Vec3& v ); //! Vector addition operator //-- friend Vec3 operator +( const Vec3& v1, const Vec3 &v2 ); //! Vector subtraction operator //-- friend Vec3 operator -( const Vec3& v1, const Vec3& v2 ); //! Vector scaling operator //-- friend Vec3 operator *( const T& s, const Vec3& v1 ); //! Vector scaling operator //-- friend Vec3 operator *( const Vec3& v1, const T& s ); //! Vector dot product //-- friend T operator *( const Vec3& v1, const Vec3& v2 ); private: T vec[3]; }; template inline int operator == ( const Vec3& v1, const Vec3& v2 ) { return (v1[0]==v2[0] && v1[1]==v2[1] && v1[2]==v2[2]); } template inline int operator != ( const Vec3& v1, const Vec3& v2 ) { return (v1[0]!=v2[0] || v1[1]!=v2[1] || v1[2]!=v2[2]); } template inline Vec3 operator -( const Vec3& v ) { return Vec3( -v[0], -v[1], -v[2] ); } template inline Vec3 operator +( const Vec3& v1, const Vec3 &v2 ) { return Vec3( v1[0]+v2[0], v1[1]+v2[1], v1[2]+v2[2]); } template inline Vec3 operator -( const Vec3& v1, const Vec3& v2 ) { return Vec3( v1[0]-v2[0], v1[1]-v2[1], v1[2]-v2[2]); } template inline Vec3 operator *( const T& s, const Vec3& v1 ) { return Vec3( s*v1[0], s*v1[1], s*v1[2]); } template inline Vec3 operator *( const Vec3& v1, const T& s ) { return Vec3( s*v1[0], s*v1[1], s*v1[2]); } template inline T operator *( const Vec3& v1, const Vec3& v2 ) { return Vec3::dot(v1,v2); } //! 3x3-matrix class template class Mat33 { public: //! null constructor inline Mat33() {} //! constructor inline Mat33( const T& m00, const T& m01, const T& m02, const T& m10, const T& m11, const T& m12, const T& m20, const T& m21, const T& m22 ) { mat[0][0] = m00; mat[0][1] = m01; mat[0][2] = m02; mat[1][0] = m10; mat[1][1] = m11; mat[1][2] = m12; mat[2][0] = m20; mat[2][1] = m21; mat[2][2] = m22; } //! constructor: copy/convert template explicit Mat33( const Mat33& m ); //! constructor: copy/convert from symmetric matrix template explicit Mat33( const Mat33sym& m ); T det() const; //!< determinant Mat33 inverse() const; //!< inverse Mat33 transpose() const; //!< transpose bool equals( const Mat33& m, const T& tol ) const; //!< test equality inline const T& operator ()( const int& i, const int& j ) const { return mat[i][j]; } //!< get element inline T& operator ()( const int& i, const int& j ) { return mat[i][j]; } //!< set element //! return formatted String representation String format() const { return "|"+String(mat[0][0],10,4)+","+String(mat[0][1],10,4)+","+String(mat[0][2],10,4)+"|\n|"+String(mat[1][0],10,4)+","+String(mat[1][1],10,4)+","+String(mat[1][2],10,4)+"|\n|"+String(mat[2][0],10,4)+","+String(mat[2][1],10,4)+","+String(mat[2][2],10,4)+"|"; } //! return identity matrix inline static Mat33 identity() { Mat33 m; m.mat[0][0] = m.mat[1][1] = m.mat[2][2] = 1; m.mat[0][1] = m.mat[0][2] = m.mat[1][0] = m.mat[1][2] = m.mat[2][0] = m.mat[2][1] = 0; return m; } //! return null matrix (only valid for floating point types) inline static Mat33 null() { Mat33 m; m.mat[0][0] = Util::nan(); return m; } //! test for null matrix (only valid for floating point types) bool inline is_null() const { return Util::is_nan( mat[0][0] ); } //! Matrix-vector product /*! Assumes a column vector */ //-- friend Vec3 operator *( const Mat33& m, const Vec3& v ); //! Vector-matrix product /*! Assumes a row vector, i.e. equivalent to the matrix-vector product with the matrix trasposed */ //-- friend Vec3 operator *( const Vec3& v, const Mat33& m ); //! Matrix-matrix product //-- friend Mat33 operator *(const Mat33& m1, const Mat33& m2); //! Matrix sum //-- friend Mat33 operator +(const Mat33& m1, const Mat33& m2); //! Unary minus //-- friend Mat33 operator -(const Mat33& m); private: T mat[3][3]; }; template inline Vec3 operator *( const Mat33& m, const Vec3& v ) { return Vec3( m(0,0)*v[0]+m(0,1)*v[1]+m(0,2)*v[2], m(1,0)*v[0]+m(1,1)*v[1]+m(1,2)*v[2], m(2,0)*v[0]+m(2,1)*v[1]+m(2,2)*v[2] ); } template inline Vec3 operator *( const Vec3& v, const Mat33& m ) { return Vec3( v[0]*m(0,0)+v[1]*m(1,0)+v[2]*m(2,0), v[0]*m(0,1)+v[1]*m(1,1)+v[2]*m(2,1), v[0]*m(0,2)+v[1]*m(1,2)+v[2]*m(2,2) ); } template inline Mat33 operator *( const Mat33& m1, const Mat33& m2 ) { return Mat33 ( m1(0,0)*m2(0,0) + m1(0,1)*m2(1,0) + m1(0,2)*m2(2,0), m1(0,0)*m2(0,1) + m1(0,1)*m2(1,1) + m1(0,2)*m2(2,1), m1(0,0)*m2(0,2) + m1(0,1)*m2(1,2) + m1(0,2)*m2(2,2), m1(1,0)*m2(0,0) + m1(1,1)*m2(1,0) + m1(1,2)*m2(2,0), m1(1,0)*m2(0,1) + m1(1,1)*m2(1,1) + m1(1,2)*m2(2,1), m1(1,0)*m2(0,2) + m1(1,1)*m2(1,2) + m1(1,2)*m2(2,2), m1(2,0)*m2(0,0) + m1(2,1)*m2(1,0) + m1(2,2)*m2(2,0), m1(2,0)*m2(0,1) + m1(2,1)*m2(1,1) + m1(2,2)*m2(2,1), m1(2,0)*m2(0,2) + m1(2,1)*m2(1,2) + m1(2,2)*m2(2,2) ); } template inline Mat33 operator +( const Mat33& m1, const Mat33& m2 ) { return Mat33( m1(0,0)+m2(0,0), m1(0,1)+m2(0,1), m1(0,2)+m2(0,2), m1(1,0)+m2(1,0), m1(1,1)+m2(1,1), m1(1,2)+m2(1,2), m1(2,0)+m2(2,0), m1(2,1)+m2(2,1), m1(2,2)+m2(2,2) ); } template inline Mat33 operator -( const Mat33& m ) { return Mat33( -m(0,0), -m(0,1), -m(0,2), -m(1,0), -m(1,1), -m(1,2), -m(2,0), -m(2,1), -m(2,2) ); } //! Compressed form for 3x3 symmetric matrix class template class Mat33sym { public: //! null constructor inline Mat33sym() {} //! constructor: from Mat33 (does not check for symmetry) template explicit Mat33sym( const Mat33& m ) : m00(m(0,0)), m11(m(1,1)), m22(m(2,2)), m01(m(0,1)), m02(m(0,2)), m12(m(1,2)) {} //! constructor: from Mat33sym template explicit Mat33sym( const Mat33sym& m ) : m00(m.mat00()), m11(m.mat11()), m22(m.mat22()), m01(m.mat01()), m02(m.mat02()), m12(m.mat12()) {} //! constructor: from coefficients inline Mat33sym( const T& c00, const T& c11, const T& c22, const T& c01, const T& c02, const T& c12 ) : m00(c00), m11(c11), m22(c22), m01(c01), m02(c02), m12(c12) {} //! return formatted String representation String format() const { return "|"+String(m00,10,4)+","+String(m01,10,4)+","+String(m02,10,4)+"|\n|"+String(m01,10,4)+","+String(m11,10,4)+","+String(m12,10,4)+"|\n|"+String(m02,10,4)+","+String(m12,10,4)+","+String(m22,10,4)+"|"; } //! return identity matrix inline static Mat33sym identity() { return Mat33sym( 1, 1, 1, 0, 0, 0 ); } //! return null matrix (only valid for floating point types) inline static Mat33sym null() { return Mat33sym(Util::nan(),0,0,0,0,0); } //! test for null matrix (only valid for floating point types) inline bool is_null() const { return Util::is_nan( m00 ); } //! return quadratic form with vector T quad_form( const Vec3& v ) const; T det() const; //!< determinant Mat33 sqrt() const; //!< square root Mat33sym inverse() const; //!< inverse inline const T& mat00() const { return m00; } //!< element (0,0) inline const T& mat11() const { return m11; } //!< element (1,1) inline const T& mat22() const { return m22; } //!< element (2,2) inline const T& mat01() const { return m01; } //!< element (0,1) inline const T& mat02() const { return m02; } //!< element (0,2) inline const T& mat12() const { return m12; } //!< element (1,2) //! access elements as 3x3 matrix (inefficient) const T& operator ()( const int& i, const int& j ) const; //! Matrix-vector product //-- friend Vec3 operator *( const Mat33sym& m, const Vec3& v ); //! Matrix sum //-- friend Mat33sym operator +( const Mat33sym& m1, const Mat33sym& m2 ); //! Unary minus //-- friend Mat33sym operator -( const Mat33sym& m ); private: T m00, m11, m22, m01, m02, m12; }; template inline Vec3 operator *( const Mat33sym& m, const Vec3& v ) { return Vec3( m.mat00()*v[0]+m.mat01()*v[1]+m.mat02()*v[2], m.mat01()*v[0]+m.mat11()*v[1]+m.mat12()*v[2], m.mat02()*v[0]+m.mat12()*v[1]+m.mat22()*v[2] ); } template inline Mat33sym operator +( const Mat33sym& m1, const Mat33sym& m2 ) { return Mat33sym( m1.mat00()+m2.mat00(), m1.mat11()+m2.mat11(), m1.mat22()+m2.mat22(), m1.mat01()+m2.mat01(), m1.mat02()+m2.mat02(), m1.mat12()+m2.mat12() ); } template inline Mat33sym operator -( const Mat33sym& m ) { return Mat33sym( -m.mat00(), -m.mat11(), -m.mat22(), -m.mat01(), -m.mat02(), -m.mat12() ); } //! Rotation-translation operator template class RTop { public: //! null constructor inline RTop() {} //! constructor: from rotation inline explicit RTop( const Mat33& r ) : rot_( r ), trn_( Vec3::zero() ) {} //! constructor: from rotation and translation inline RTop( const Mat33& r, const Vec3& t ) : rot_( r ), trn_( t ) {} //! inverse RTop inverse() const { Mat33 minv = rot().inverse(); return RTop(minv, -(minv*trn())); } //! test equality with some tolerance inline bool equals( const RTop& m, const T& tol ) const { return ( rot().equals(m.rot(),tol) && trn().equals(m.trn(),tol) ); } inline const Mat33& rot() const { return rot_; } //!< get rotation inline const Vec3& trn() const { return trn_; } //!< get translation inline Mat33& rot() { return rot_; } //!< set rotation inline Vec3& trn() { return trn_; } //!< set translation //! return identity operator inline static RTop identity() { return RTop( Mat33::identity(), Vec3::zero() ); } //! return identity operator inline static RTop null() { return RTop( Mat33::null(), Vec3::null() ); } //! test for null operator inline bool is_null() const { return rot_.is_null() || trn_.is_null(); } //! return formatted String representation String format() const { return rot_.format() + "\n" + trn_.format(); } //! apply RTop to vector //-- friend Vec3 operator *( const RTop& r, const Vec3& v ); //! RTop product //-- friend RTop operator *( const RTop& r1, const RTop& r2 ); private: Mat33 rot_; Vec3 trn_; }; template inline Vec3 operator *( const RTop& r, const Vec3& v ) { return r.rot()*v + r.trn(); } template inline RTop operator *( const RTop& r1, const RTop& r2 ) { return RTop( r1.rot()*r2.rot(), r1.rot()*r2.trn()+r1.trn() ); } //! Simple 2-d array class template class Array2d { public: //! null constructor inline Array2d() { d1_ = d2_ = 0; } //! constructor inline Array2d( const int& d1, const int& d2 ) { resize( d1, d2 ); } //! constructor inline Array2d( const int& d1, const int& d2, T val ) { resize( d1, d2, val ); } //! resize void inline resize( const int& d1, const int& d2 ) { d1_ = d1; d2_ = d2; data.resize( size() ); } //! resize void inline resize( const int& d1, const int& d2, const T& val ) { d1_ = d1; d2_ = d2; data.resize( size(), val ); } inline int size() const { return d1_ * d2_; } //!< size inline const int& rows() const { return d1_; } //!< number of rows inline const int& cols() const { return d2_; } //!< number of cols //! read accessor inline const T& operator () ( const int& i1, const int& i2 ) const { return data[ i1*d2_ + i2 ]; } //! write accessor inline T& operator () ( const int& i1, const int& i2 ) { return data[ i1*d2_ + i2 ]; } protected: std::vector data; int d1_, d2_; }; //! General matrix class: like Array2d but with numerical methods template class Matrix : public Array2d { public: //! null constructor inline Matrix() {} //! constructor inline Matrix( const int& d1, const int& d2 ) { Array2d::resize( d1, d2 ); } //! constructor inline Matrix( const int& d1, const int& d2, T val ) { Array2d::resize( d1, d2, val ); } //! equation solver (square matrices only) std::vector solve( const std::vector& b ) const; //! eigenvalue calculation (square symmetric matrices only) std::vector eigen( const bool sort = true ); //! Matrix-vector product /*! Assumes a column vector */ //-- friend std::vector operator *( const Matrix& m, const std::vector& v ); }; template std::vector operator *( const Matrix& m, const std::vector& v ) { if ( m.cols() != v.size() ) Message::message( Message_fatal( "Matrix*vector dimension mismatch" ) ); std::vector r( m.rows() ); int i, j; T s; for ( i = 0; i < m.rows(); i++ ) { s = T(0); for ( j = 0; j < m.cols(); j++ ) s += m(i,j) * v[j]; r[i] = s; } return r; } // template implementations template bool Vec3::equals( const Vec3& v, const T& tol ) const { return ( pow(vec[0]-v[0],T(2)) + pow(vec[1]-v[1],T(2)) + pow(vec[2]-v[2],T(2)) <= pow(tol,T(2)) ); } template template Mat33::Mat33( const Mat33& m ) { mat[0][0]=T(m(0,0)); mat[0][1]=T(m(0,1)); mat[0][2]=T(m(0,2)); mat[1][0]=T(m(1,0)); mat[1][1]=T(m(1,1)); mat[1][2]=T(m(1,2)); mat[2][0]=T(m(2,0)); mat[2][1]=T(m(2,1)); mat[2][2]=T(m(2,2)); } template template Mat33::Mat33( const Mat33sym& m ) { mat[0][0]=T(m.mat00()); mat[1][1]=T(m.mat11()); mat[2][2]=T(m.mat22()); mat[0][1]=mat[1][0]=T(m.mat01()); mat[0][2]=mat[2][0]=T(m.mat02()); mat[1][2]=mat[2][1]=T(m.mat12()); } template bool Mat33::equals( const Mat33& m, const T& tol ) const { return ( pow(mat[0][0]-m(0,0),T(2)) + pow(mat[0][1]-m(0,1),T(2)) + pow(mat[0][2]-m(0,2),T(2)) + pow(mat[1][0]-m(1,0),T(2)) + pow(mat[1][1]-m(1,1),T(2)) + pow(mat[1][2]-m(1,2),T(2)) + pow(mat[2][0]-m(2,0),T(2)) + pow(mat[2][1]-m(2,1),T(2)) + pow(mat[2][2]-m(2,2),T(2)) <= pow(tol,T(2)) ); } template T Mat33::det() const { return ( mat[0][0]*(mat[1][1]*mat[2][2] - mat[1][2]*mat[2][1]) + mat[0][1]*(mat[1][2]*mat[2][0] - mat[1][0]*mat[2][2]) + mat[0][2]*(mat[1][0]*mat[2][1] - mat[1][1]*mat[2][0]) ); } template Mat33 Mat33::inverse() const { T d = det(); Mat33 inv; inv(0,0) = ( mat[1][1]*mat[2][2] - mat[1][2]*mat[2][1] ) / d; inv(1,0) = ( mat[1][2]*mat[2][0] - mat[1][0]*mat[2][2] ) / d; inv(2,0) = ( mat[1][0]*mat[2][1] - mat[1][1]*mat[2][0] ) / d; inv(0,1) = ( mat[2][1]*mat[0][2] - mat[2][2]*mat[0][1] ) / d; inv(1,1) = ( mat[2][2]*mat[0][0] - mat[2][0]*mat[0][2] ) / d; inv(2,1) = ( mat[2][0]*mat[0][1] - mat[2][1]*mat[0][0] ) / d; inv(0,2) = ( mat[0][1]*mat[1][2] - mat[0][2]*mat[1][1] ) / d; inv(1,2) = ( mat[0][2]*mat[1][0] - mat[0][0]*mat[1][2] ) / d; inv(2,2) = ( mat[0][0]*mat[1][1] - mat[0][1]*mat[1][0] ) / d; return inv; } template Mat33 Mat33::transpose() const { Mat33 t; t(0,0) = mat[0][0]; t(0,1) = mat[1][0]; t(0,2) = mat[2][0]; t(1,0) = mat[0][1]; t(1,1) = mat[1][1]; t(1,2) = mat[2][1]; t(2,0) = mat[0][2]; t(2,1) = mat[1][2]; t(2,2) = mat[2][2]; return t; } template T Mat33sym::det() const { return ( m00*(m11*m22 - m12*m12) + m01*(m12*m02 - m01*m22) + m02*(m01*m12 - m11*m02) ); } template Mat33 Mat33sym::sqrt() const { Mat33 half( Mat33sym( 0.5, 0.5, 0.5, 0.0, 0.0, 0.0 ) ); Mat33 target( *this ); Mat33 result( target ); result(1,0) = result(2,0) = result(2,1) = 0.0; for ( int i = 0; i < 10; i++ ) result = half * ( result.inverse() * target + result ); return result; } template Mat33sym Mat33sym::inverse() const { T d = det(); return Mat33sym ( ( m11*m22 - m12*m12 ) / d, ( m22*m00 - m02*m02 ) / d, ( m00*m11 - m01*m01 ) / d, ( m12*m02 - m22*m01 ) / d, ( m01*m12 - m02*m11 ) / d, ( m02*m01 - m00*m12 ) / d ); } template T Mat33sym::quad_form( const Vec3& v ) const { return ( v[0]*( v[0]*m00 + 2*(v[1]*m01+v[2]*m02) ) + v[1]*( v[1]*m11 + 2*(v[2]*m12) ) + v[2]*v[2]*m22 ); } template const T& Mat33sym::operator ()( const int& i, const int& j ) const { switch (i) { case 0: switch (j) { case 0: return m00; case 1: return m01; default: return m02; } case 1: switch (j) { case 0: return m01; case 1: return m11; default: return m12; } default: switch (j) { case 0: return m02; case 1: return m12; default: return m22; } } } // complex matrix methods /*! Solve the system of linear equations Ax=b for x Uses elimination. Only suitable for small systems. */ template std::vector Matrix::solve( const std::vector& b ) const { if ( Array2d::rows() != Array2d::cols() ) Message::message( Message_fatal("Matrix.solve() matrix not square") ); if ( Array2d::rows() != b.size() ) Message::message( Message_fatal("Matrix.solve() matrix/vector mismatch") ); const int n = Array2d::rows(); // solve for X by Gaussian elimination T s, pivot; int i, j, k; Matrix a = *this; std::vector x = b; for ( i = 0; i < n; i++ ) { // pick largest pivot j = i; for ( k = i+1; k < n; k++ ) if ( fabs(a(k,i)) > fabs(a(j,i)) ) j = k; // swap rows for ( k = 0; k < n; k++ ) Util::swap( a(i,k), a(j,k) ); Util::swap( x[i], x[j] ); // perform elimination pivot = a(i,i); for ( j = 0; j < n; j++ ) { if ( j != i ) { s = a(j,i) / pivot; for ( k = i+1; k < n; k++ ) a(j,k) = a(j,k) - s*a(i,k); x[j] = x[j] - s*x[i]; } } } for ( i = 0; i < n; i++ ) x[i] /= a(i,i); return x; } /*! Find the Eigenvalues and Eigenvectors of the matrix. Uses the Jacobi method. Only suitable for small systems (dimension<20). The matrix is replaced by the matrix of eigenvectors (as columns). \param sort Sort the eigenvalues and vectors, smallest first. (default=true) \return Vector of eigenvalues. */ template std::vector Matrix::eigen( const bool sort ) { if ( Array2d::rows() != Array2d::cols() ) Message::message( Message_fatal( "Matrix.eigen() matrix not square" ) ); const int n = Array2d::rows(); int cyc, j, q, p; T spp, spq, t, s, c, theta, tau, h, ap, aq, a_pq; Matrix& mat = *this; Matrix evec( n, n, 0.0 ); std::vector eval( n ); std::vector b( n ); std::vector z( n ); // Set evec to identity, eval & b to diagonal, z to 0. for( p = 0; p < n; p++ ) { evec(p,p) = 1.0; eval[p] = b[p] = mat(p,p); } for ( cyc = 1; cyc <= 50; cyc++ ) { // calc sum of diagonal, off-diagonal spp = spq = 0.0; for ( p=0; p 1.0e-12*fabs(h) ) { theta = 0.5*h/a_pq; t = 1.0/(fabs(theta) + sqrt(1.0 + theta*theta)); if ( theta < 0.0 ) t = -t; } else { t = a_pq/h; } // calc trig properties c = 1.0/sqrt(1.0+t*t); s = t*c; tau = s/(1.0+c); h = t * a_pq; // update eigenvalues z[p] -= h; z[q] += h; eval[p] -= h; eval[q] += h; // rotate the upper diagonal of the matrix mat( p, q ) = 0.0; for ( j = 0; j < p; j++ ) { ap = mat( j, p ); aq = mat( j, q ); mat( j, p ) = ap - s * ( aq + ap * tau ); mat( j, q ) = aq + s * ( ap - aq * tau ); } for ( j = p+1; j < q; j++ ) { ap = mat( p, j ); aq = mat( j, q ); mat( p, j ) = ap - s * ( aq + ap * tau ); mat( j, q ) = aq + s * ( ap - aq * tau ); } for ( j = q+1; j < n; j++ ) { ap = mat( p, j ); aq = mat( q, j ); mat( p, j ) = ap - s * ( aq + ap * tau ); mat( q, j ) = aq + s * ( ap - aq * tau ); } // apply corresponding rotation to result for ( j = 0; j < n; j++ ) { ap = evec( j, p ); aq = evec( j, q ); evec( j, p ) = ap - s * ( aq + ap * tau ); evec( j, q ) = aq + s * ( ap - aq * tau ); } } } for ( p = 0; p < n; p++ ) { b[p] += z[p]; eval[p] = b[p]; } } // sort the eigenvalues if ( sort ) { for ( p = 0; p < n; p++ ) { j = p; // set j to index of largest remaining eval for ( q = p+1; q < n; q++ ) if ( eval[q] < eval[j] ) j = q; Util::swap( eval[p], eval[j] ); // now swap evals, evecs for ( q = 0; q < n; q++ ) Util::swap( evec( q, p ), evec( q, j ) ); } } // return eigenvalues mat = evec; return eval; } } // namespace clipper #endif clipper/clipper/core/clipper_util.cpp000644 000765 000000 00000016447 11766652736 020225 0ustar00ccbwheel000000 000000 /* clipper_util.cpp: implementation file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_util.h" namespace clipper { float Util::nanf_; //!< declare static double Util::nand_; //!< declare static ftype Util::nan_ ; //!< declare static ftype Util::onepi_ = M_PI; //!< one*pi ftype Util::twopi_ = 2.0*M_PI; //!< two*pi ftype Util::twopi2_ = 2.0*M_PI*M_PI; //!< two*pi*pi ftype Util::eightpi2_ = 8.0*M_PI*M_PI; //!< two*pi*pi ftype Util::d2rad_ = M_PI/180.0; //!< degree-radian conversion ftype Util::sim_a = 1.639294; //!< sim fn param ftype Util::sim_b = 3.553967; //!< sim fn param ftype Util::sim_c = 2.228716; //!< sim fn param ftype Util::sim_d = 3.524142; //!< sim fn param ftype Util::sim_e = 7.107935; //!< sim fn param ftype Util::sim_A = -1.28173889903; //!< invsim fn param ftype Util::sim_B = 0.69231689903; //!< invsim fn param ftype Util::sim_C = -1.33099462667; //!< invsim fn param ftype Util::sim_g = 2.13643992379; //!< invsim fn param ftype Util::sim_p = 0.04613803811; //!< invsim fn param ftype Util::sim_q = 1.82167089029; //!< invsim fn param ftype Util::sim_r = -0.74817947490; //!< invsim fn param Util::Util() { ((U32*)&nanf_)->i = CLIPPER_NULL_MASK_32; ((U64*)&nand_)->i = CLIPPER_NULL_MASK_64; if ( sizeof(ftype) == 4 ) { ((U32*)&nan_)->i = CLIPPER_NULL_MASK_32; } else if ( sizeof(ftype) == 8 ) { ((U64*)&nan_)->i = CLIPPER_NULL_MASK_64; } else { /* fail on build */; } } /*! \param x The argument \return I1(x)/I0(x) */ ftype Util::sim( const ftype& x ) { if (x >= 0.0) return (((x + sim_a)*x + sim_b)*x) / (((x + sim_c)*x + sim_d)*x + sim_e); else return -(-(-(-x + sim_a)*x + sim_b)*x) / (-(-(-x + sim_c)*x + sim_d)*x + sim_e); } /*! \param x I1(y)/I0(y) \return y */ ftype Util::invsim( const ftype& x ) { ftype x0 = fabs(x); ftype a0 = -7.107935*x0; ftype a1 = 3.553967-3.524142*x0; ftype a2 = 1.639294-2.228716*x0; ftype a3 = 1.0-x0; ftype w = a2/(3.0*a3); ftype p = a1/(3.0*a3)-w*w; ftype q = -w*w*w+0.5*(a1*w-a0)/a3; ftype d = sqrt(q*q+p*p*p); ftype q1 = q + d; ftype q2 = q - d; ftype r1 = pow(fabs(q1), 1.0/3.0); ftype r2 = pow(fabs(q2), 1.0/3.0); if (x >= 0.0) return (((q1>0.0)? r1 : -r1) + ((q2>0.0)? r2 : -r2) - w); else return -(((q1>0.0)? r1 : -r1) + ((q2>0.0)? r2 : -r2) - w); } ftype Util::sim_integ( const ftype& x0 ) { const ftype x = fabs(x0); const ftype z = (x+sim_p)/sim_q; return sim_A*log(x+sim_g) + 0.5*sim_B*log(z*z+1.0) + sim_r*atan(z) + x + 1.0; } ftype Util::sim_deriv( const ftype& x ) { if (x >= 0.0) return (((((sim_c-sim_a)*x+(2.0*sim_d-2.0*sim_b))*x+(3.0*sim_e+sim_a*sim_d-sim_b*sim_c))*x+(2.0*sim_a*sim_e))*x+(sim_b*sim_e)) / pow( (((x + sim_c)*x + sim_d)*x + sim_e), 2.0 ); else return (-(-(-(-(sim_c-sim_a)*x+(2.0*sim_d-2.0*sim_b))*x+(3.0*sim_e+sim_a*sim_d-sim_b*sim_c))*x+(2.0*sim_a*sim_e))*x+(sim_b*sim_e)) / pow( (-(-(-x + sim_c)*x + sim_d)*x + sim_e), 2.0 ); } ftype Util::sim_deriv_recur( const ftype& x0 ) { const ftype x = fabs(x0); const ftype m = sim(x); if ( x > 1.0e-4 ) return ( -m/x + ( 1.0 - m*m ) ); else return ( 0.5 - m*m ); } ftype Util::bessel_i0( const ftype& x0 ) { ftype i0 = 0.0, t, x; x = fabs(x0); t=x/3.75; if (t < 1.0) { t=t*t; i0= ((((((t*0.0045813+0.0360768)*t+0.2659732)*t+ 1.2067492)*t+3.0899424)*t+3.5156229)*t+1.0); } else { i0= (1.0/sqrt(x))*((((((((t*0.00392377-0.01647633)*t+ 0.02635537)*t-0.02057706)*t+0.00916281)*t- 0.00157565)*t+0.00225319)*t+0.01328592)*t+0.39894228)*exp(x); } return i0; } /*! \param x Angle in degrees \return Angle in radians */ ftype Util::d2rad( const ftype& x ) { return x*d2rad_; } /*! \param x Angle in radians \return Angle in degrees */ ftype Util::rad2d( const ftype& x ) { return x/d2rad_; } // template instantiations template ftype32 Util::max( const ftype32& a, const ftype32& b ); template ftype32 Util::min( const ftype32& a, const ftype32& b ); template ftype32 Util::bound( const ftype32& a, const ftype32& b, const ftype32& c ); template void Util::swap( ftype32& a, ftype32& b ); template void Util::swap( ftype32& a, ftype32& b, ftype32& c ); template ftype32 Util::sqr( const ftype32& a ); template ftype32 Util::isqrt( const ftype32& a ); template ftype64 Util::max( const ftype64& a, const ftype64& b ); template ftype64 Util::min( const ftype64& a, const ftype64& b ); template ftype64 Util::bound( const ftype64& a, const ftype64& b, const ftype64& c ); template void Util::swap( ftype64& a, ftype64& b ); template void Util::swap( ftype64& a, ftype64& b, ftype64& c ); template ftype64 Util::sqr( const ftype64& a ); template ftype64 Util::isqrt( const ftype64& a ); template int Util::max( const int& a, const int& b ); template int Util::min( const int& a, const int& b ); template int Util::bound( const int& a, const int& b, const int& c ); template void Util::swap( int& a, int& b ); template void Util::swap( int& a, int& b, int& c ); template int Util::sqr( const int& a ); template int Util::isqrt( const int& a ); } // namespace clipper clipper/clipper/core/clipper_util.h000644 000765 000000 00000022253 12543245351 017643 0ustar00ccbwheel000000 000000 /*! \file lib/clipper_util.h Header file for clipper helper functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_UTIL #define CLIPPER_UTIL #include "clipper_precision.h" namespace clipper { //! Utility class /*! This class holds a set of useful static functions and values. You should never need to instantiate this class: Refer to members using Util:: */ class Util { private: typedef union { uitype32 i; ftype32 f; } U32; typedef union { uitype64 i; ftype64 f; } U64; public: Util(); //!< null constructor //! fast Util::nan() value static const ftype& nan() { return nan_; } //! fast Util::nan() value static const float& nanf() { return nanf_; } //! fast Util::nan() value static const double& nand() { return nand_; } //! set null generic value template inline static void set_null( T& t ) { t = T(-2147483648); } //! set null floating value - a specific value of NaN used for missings inline static void set_null( ftype32& f ) { U32* const u1=(U32* const)&f; const U32* const u2=(const U32* const)&nanf_; u1->i = u2->i; } //! set null floating value - a specific value of NaN used for missings inline static void set_null( ftype64& f ) { U64* const u1=(U64* const)&f; const U64* const u2=(const U64* const)&nand_; u1->i = u2->i; } //! fast test for null floating value - only works if set from Util::null() inline static bool is_null( const ftype32& f ) { U32 u1,u2; u1.f = f; u2.f = nanf_; return ( u1.i == u2.i ); } //! fast test for null floating value - only works if set from Util::null() inline static bool is_null( const ftype64& f ) { U64 u1,u2; u1.f = f; u2.f = nand_; return ( u1.i == u2.i ); } //! fast Util::nan() test /*! Used for missing entries: THIS DOES NOT DISTINGUISH BETWEEN NAN & INF */ inline static bool is_nan( const ftype32 f ) { U32 u; u.f = f; return ((u.i&CLIPPER_NAN_MASK_A_32)==CLIPPER_NAN_MASK_A_32); } //! fast Util::nan() test /*! Used for missing entries: THIS DOES NOT DISTINGUISH BETWEEN NAN & INF */ inline static bool is_nan( const ftype64 f ) { U64 u; u.f = f; return ((u.i&CLIPPER_NAN_MASK_A_64)==CLIPPER_NAN_MASK_A_64); } //! slow general NaN test for compatibility /*! Works for all architectures with IEEE arithmetic only */ inline static bool isnan(const ftype32 f) { U32 u; u.f = f; return ((u.i&CLIPPER_NAN_MASK_A_32)==CLIPPER_NAN_MASK_A_32)&&((u.i&CLIPPER_NAN_MASK_B_32)!=0U); } //! slow general NaN test for compatibility /*! Works for all architectures with IEEE arithmetic only */ inline static bool isnan(const ftype64 f) { U64 u; u.f = f; return ((u.i&CLIPPER_NAN_MASK_A_64)==CLIPPER_NAN_MASK_A_64)&&((u.i&CLIPPER_NAN_MASK_B_64)!=0U); } //! Sim function: I1(X)/I0(X) static ftype sim( const ftype& x ); //! Inverse Sim function: I1(X)/I0(X) static ftype invsim( const ftype& x ); //! Integral of Sim function: log(I0(X)) static ftype sim_integ( const ftype& x ); //! Derivative of Sim function: d/dx( I1(X)/I0(x) ) static ftype sim_deriv( const ftype& x ); //! Derivative of Sim function using recurrance: -sim(x)/x + (1 - sim(x)^2) static ftype sim_deriv_recur( const ftype& x ); //! Arc hyperbolic tangent static ftype atanh( const ftype& x ) { return log((1.0+x)/(1.0-x))/2.0; } //! Modified Bessel function of the first kind static ftype bessel_i0( const ftype& x ); //! Convert isotropic U-value to B-factor static ftype u2b( const ftype& x ) { return x * eightpi2_; } //! Convert isotropic B-factor to U-value static ftype b2u( const ftype& x ) { return x / eightpi2_; } //! Convert F+/F- to mean F, with NaN checks template inline static T mean( const T& pl, const T& mi ) { if ( Util::is_nan(pl) ) return mi; else if (Util::is_nan(mi) ) return pl; else return 0.5*(pl+mi); } //! Convert sigF+/sigF-/cov to sig F, with NaN checks template inline static T sig_mean( const T& pl, const T& mi, const T& cov ) { if ( Util::is_nan(pl) ) return mi; else if (Util::is_nan(mi) ) return pl; else if (Util::is_nan(cov) ) return 0.5*sqrt(pl*pl+mi*mi); else return 0.5*sqrt(pl*pl+mi*mi+2*cov); } //! Truncate-to-integer: int(floor(a)) inline static int intf( const ftype& a ) { return int( floor( a ) ); } //! Truncate-to-integer above: int(ceil(a)) inline static int intc( const ftype& a ) { return int( ceil( a ) ); } //! Round-to-integer: int(round(a)) inline static int intr( const ftype& a ) { return int( rint( a ) ); } //! Corrected mod inline static ftype mod( const ftype& a, const ftype& b ) { ftype c = fmod(a, b); if (c < 0) c+=b; return c;} //! Corrected mod inline static int mod( const int& a, const int& b ) { int c = a%b; if (c < 0) c+=b; return c; } //! max template inline static T max(const T& a, const T& b) { return (a > b) ? a : b; } //! min template inline static T min(const T& a, const T& b) { return (a < b) ? a : b; } //! bound a value by limits template inline static T bound( const T& min, const T& val, const T& max ) { return ( (val < max) ? ( (val > min ) ? val : min ) : max ); } //! swap the contents of two objects template inline static void swap( T& a, T& b ) { T c = a; a = b; b = c; } //! swap the contents of two objects, using third as store (for speed) template inline static void swap( T& a, T& b, T& c ) { c = a; a = b; b = c; } //! square template inline static T sqr( const T& a ) { return a*a; } //! Integer square root (returns floor of sqrt) template inline static T isqrt( const T& n ) { return T(floor(sqrt(ftype(n)))); } //! pi inline static const ftype& pi() { return onepi_; } //! 2 pi inline static const ftype& twopi() { return twopi_; } //! 2 pi squared inline static const ftype& twopi2() { return twopi2_; } //! 8 pi squared inline static const ftype& eightpi2() { return eightpi2_; } //! degree-to-radian conversion static ftype d2rad( const ftype& x ); //! degree-to-radian conversion static ftype rad2d( const ftype& x ); private: static float nanf_; //!< float NaN static double nand_; //!< double NaN static ftype nan_; //!< ftype nan static ftype onepi_; //!< one*pi static ftype twopi_; //!< two*pi static ftype twopi2_; //!< two*pi*pi static ftype eightpi2_; //!< eight*pi*pi static ftype d2rad_; //!< degree-radian conversion static ftype sim_a; //!< sim fn param static ftype sim_b; //!< sim fn param static ftype sim_c; //!< sim fn param static ftype sim_d; //!< sim fn param static ftype sim_e; //!< sim fn param static ftype sim_A; //!< invsim fn param static ftype sim_B; //!< invsim fn param static ftype sim_C; //!< invsim fn param static ftype sim_g; //!< invsim fn param static ftype sim_p; //!< invsim fn param static ftype sim_q; //!< invsim fn param static ftype sim_r; //!< invsim fn param }; } // namespace clipper #endif clipper/clipper/core/container.cpp000644 000765 000000 00000016122 11766652736 017502 0ustar00ccbwheel000000 000000 /* container.cpp: implementation for base class of reflection heirarchy */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container.h" namespace clipper { Message_fatal message_parent_of_root( "Container: attempt to access parent of root" ); Message_fatal message_child_out_of_range( "Container: child index out of range" ); Message_fatal message_duplicate_path( "Container: attempt to create duplicate path" ); void Container::add_child( Container& c ) { children.push_back( &c ); } void Container::del_child( Container& c ) { for ( int i = 0; i < children.size(); i++ ) if ( children[i] == &c ) { children.erase( children.begin() + i ); break; } } void Container::update() { // recursively update entire tree for ( int i = 0; i < children.size(); i++ ) child(i).update(); } Container::Container( const String name ) { destroyed_with_parent = false; parent_ = NULL; if ( name != "" ) name_ = name; else name_ = "unnamed"; // log object if required if ( Message::message_level() <= Message_ctor::level() ) Message::message( Message_ctor( "[Container: contructed (root)/"+name_+">" ) ); } Container::Container( Container& parent, const String& path ) { destroyed_with_parent = false; parent_ = NULL; name_ = path.tail(); // find desired parent using working root and path provided parent_ = parent.find_path_ptr( path.notail() ); if ( parent_ == NULL ) Message::message( Message_fatal( "Container: No such path- "+path ) ); // if no name given, make one up if ( name_ == "" ) for (int i = 1; i < 100; i++ ) { name_ = "unnamed" + String(i,2); if ( parent_->find_path_ptr( name_ ) == NULL ) break; } // otherwise check for dulicates if ( parent_->find_path_ptr( name_ ) != NULL ) Message::message( message_duplicate_path ); parent_->add_child(*this); // log object if required if ( Message::message_level() <= Message_ctor::level() ) Message::message( Message_ctor( "[Container: contructed "+parent_->name()+"/"+name_+">" ) ); } Container::~Container() { for ( int i = 0; i < children.size(); i++ ) { children[i]->parent_ = NULL; if ( children[i]->is_destroyed_with_parent() ) delete children[i]; } if ( parent_ != NULL ) parent_->del_child(*this); // log object if required if ( Message::message_level() <= Message_dtor::level() ) Message::message( Message_dtor( "= children.size() ) Message::message( message_child_out_of_range ); return *children[i]; } Container& Container::child( const int& i ) { if ( i < 0 || i >= children.size() ) Message::message( message_child_out_of_range ); return *children[i]; } const Container& Container::ultimate_parent() const { if ( has_parent() ) return parent().ultimate_parent(); else return *this; } Container& Container::ultimate_parent() { if ( has_parent() ) return parent().ultimate_parent(); else return *this; } Container* Container::parent_ptr() { return parent_; } Container* Container::find_path_ptr( const String& path_ ) { // find an object in the heirarchy using UNIX path semantics String path = path_; // check for this object if ( path == "" ) return this; // check for root-ed path if ( path[0] == '/' ) { if ( has_parent() ) { return parent().find_path_ptr( path ); } else { path = path.nohead(); if ( path.head() != name() ) return NULL; path = path.nohead(); } } // check for a child of this object for ( int i = 0; i < num_children(); i++ ) if ( path.head() == "*" || path.head() == child(i).name() ) return child(i).find_path_ptr( path.nohead() ); // else fail return NULL; } void Container::move( const String& path ) { // move this object in heirarchy to 'path' if ( has_parent() ) parent().del_child( *this ); parent_ = find_path_ptr( path.notail() ); if ( parent_ == NULL ) Message::message( Message_fatal( "Container: No such path- "+path ) ); parent_->add_child( *this ); name_ = path.tail(); update(); } void Container::debug() { std::cout << path() << "\n"; for ( int i = 0; i < num_children(); i++ ) child(i).debug(); } } // namespace clipper clipper/clipper/core/container.h000644 000765 000000 00000013010 11766652736 017140 0ustar00ccbwheel000000 000000 /*! \file lib/container.h Header for generic container object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER #define CLIPPER_CONTAINER #include "coords.h" namespace clipper { //! Definition for a generic container Object /*! Container is a definition for a generic container object with a name, parents, and children. Any object that wants to be part of the tree simply subclasses this class. The class also implements search and move objects. The tree is navigate using unix-like pathnames. A recursive update method can be overridden to update content after altering the hierarchy. The top container in a tree is created by passing Container() as its parent. */ class Container { public: //! constructor: make null object or top object in a tree Container( const String name = "" ); //! constructor: from any other member and a relative path Container( Container& parent, const String& path ); //! update: hierarchical content update function virtual void update(); //! get the path of this tree object String path() const; //! get the name of this tree object String name() const; //! set the name of this tree object void set_name( const String& name ); //! is this object to be destroyed when parent is destroyed? bool is_destroyed_with_parent() const; //! set this object to be destroyed when parent is destroyed void set_destroyed_with_parent( const bool d=true ); //! 'move' method moves this object to somewhere else in the hierarchy void move( const String& path ); //! test if this object has a parent bool has_parent() const; //! get the parent of this object const Container& parent() const; //! get the parent of this object Container& parent(); //! return number of children int num_children() const; //! get the i'th child of this object const Container& child( const int& i ) const; //! get the i'th child of this object Container& child( const int& i ); //! get the ultimate parent of this object - the top of the tree const Container& ultimate_parent() const; //! get the ultimate parent of this object - the top of the tree Container& ultimate_parent(); //! get the parent of this object (NULL on fail) Container* parent_ptr(); //! search up the tree for a parent of the specified type (NULL on fail) template T* parent_of_type_ptr(); //! find an object using a directory-like path (NULL on fail) Container* find_path_ptr( const String& path ); //! destructor: virtual virtual ~Container(); void debug(); private: // members String name_; Container* parent_; std::vector children; bool destroyed_with_parent; //! add a child: called by a child on construction void add_child( Container& c ); //! delete a child: called by a child on destruction void del_child( Container& c ); //! override copy constructor to prevent its use Container( const Container& ) {} }; // template function definitions template T* Container::parent_of_type_ptr() { // this can be done recursively with references, but gcc won't compile it. Container* p = this; while ( p->has_parent() ) { p = &(p->parent()); T* pt = dynamic_cast(p); if ( pt != NULL ) return pt; } return NULL; } } // namespace clipper #endif clipper/clipper/core/container_hkl.cpp000644 000765 000000 00000012053 11766652736 020337 0ustar00ccbwheel000000 000000 /* container_hkl.cpp: class file for reflection data containers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container_hkl.h" namespace clipper { const HKL_info NullHKL_info; //is_null() ) sp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); if ( rp->is_null() ) rp = parent_of_type_ptr(); generate_ = generate_ | generate; // update generate flag // initialise if ( sp != NULL && cp != NULL && rp != NULL ) if ( !sp->is_null() && !cp->is_null() && !rp->is_null() ) HKL_info::init( *sp, *cp, *rp, generate_ ); Container::update(); } /*! The reflection list is sythesized to match the given spacegroup, cell, and resolution, and a hierarchical update is triggered to update the sizes of the reflection lists for all dependent HKL_data objects. */ void CHKL_info::generate_hkl_list() { HKL_info::generate_hkl_list(); Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ void CHKL_info::update() { if ( HKL_info::is_null() ) init( NullSpacegroup, NullCell, NullResolution, 0.0 ); else Container::update(); } } // namespace clipper clipper/clipper/core/container_hkl.h000644 000765 000000 00000015151 11766652736 020006 0ustar00ccbwheel000000 000000 /*! \file lib/container_hkl.h Header file for Container versions of various objects */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER_HKL #define CLIPPER_CONTAINER_HKL #include "container_types.h" #include "hkl_data.h" namespace clipper { extern const HKL_info NullHKL_info; // class CHKL_data : public Container, public HKL_data { public: //! null constructor CHKL_data() {} //! constructor: inherit datalist and cell CHKL_data( Container& parent, const String name = "" ); //! initialiser: supply or inherit hkl list, and cell void init( const HKL_info& hkl_info, const Cell& cell ); //! initialiser: from spacegroup, cell, and HKL_sampling void init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ) { clipper::Message::message( clipper::Message_fatal("CHKL_data deprecated") ); } //! hierarchical update void update(); //! assignment operator: copies the data from another list HKL_data& operator =( const HKL_data& other ) { return ( dynamic_cast&>(*this) = other ); } //! assignment operator: assigns a single value to the whole list HKL_data& operator =( const T& value ) { return ( dynamic_cast&>(*this) = value ); } }; // template implementations /*! The object is constructed at the given location in the hierarchy. An attempt is made to initialise the object using information from its parents in the hierarchy. \param parent An object in the hierarchy (usually the parent of the new object). \param name The path from \c parent to the new object (usually just the name of the new object). */ template CHKL_data::CHKL_data( Container& parent, const String name ) : Container( parent, name ) { init( NullHKL_info, NullCell ); } /*! An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy. \param hkl_info The reflection list object for this datalist. \param cell The cell object for this datalist. */ template void CHKL_data::init( const HKL_info& hkl_info, const Cell& cell ) { // use supplied values by default const HKL_info* hp = &hkl_info; const Cell* cp = &cell; // otherwise get them from the tree if ( hp->is_null() ) hp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); // if we have an hkl_info, try and init if ( hp != NULL ) { // if no cell then inherit if ( cp == NULL ) cp = &(hp->cell()); // now initialise if ( !hp->is_null() && !cp->is_null() ) HKL_data::init( *hp, *cp ); } Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. The data list is also synchronized with the parent reflection list. */ template void CHKL_data::update() { if ( HKL_data_base::is_null() ) init( NullHKL_info, NullCell ); else Container::update(); HKL_data::update(); } } // namespace clipper #endif clipper/clipper/core/container_map.cpp000644 000765 000000 00000004406 11766652736 020341 0ustar00ccbwheel000000 000000 /* container_map.cpp: class file for map containers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container_map.h" namespace clipper { } // namespace clipper clipper/clipper/core/container_map.h000644 000765 000000 00000021332 12057357010 017760 0ustar00ccbwheel000000 000000 /*! \file lib/container_map.h Header file for Container versions of various objects */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER_MAP #define CLIPPER_CONTAINER_MAP #include "container_types.h" #include "nxmap_operator.h" namespace clipper { //! Crystallographic map container /*! CXmap: This is a crystallographic map. */ template class CXmap : public Container, public Xmap { public: //! null constructor CXmap() {} //! constructor: inherit spacegroup, cell and grid CXmap( Container& parent, const String name = "" ); //! initialiser: supply or inherit spacegroup, cell and grid void init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sampling ); //! hierarchical update void update(); }; //! Non-Crystallographic map container /*! CNXmap: This is a non-crystallographic map. Since it does not exist in a crystallographic frame, it does not inherit anything. */ template class CNXmap : public Container, public NXmap { public: //! null constructor CNXmap() {} //! constructor: CNXmap( Container& parent, const String name = "" ) : Container( parent, name ) {} }; //! Non-Crystallographic map operator container /*! CNXmap: This is an operator relating a non-crystallographic map into a crystallgraphic frame. It can inherit the crystallographic cell and grid sampling. */ template class CNXmap_operator : public Container, public NXmap_operator { public: //! null constructor CNXmap_operator() {} //! constructor: do not initialise CNXmap_operator( Container& parent, const String name = "" ); //! constructor: inherit cell and grid CNXmap_operator( Container& parent, const String name, const NXmap& nxmap, const RTop_orth& nxop = RTop_orth(RTop<>::null()) ); //! initialier: supply or inherit cell, grid, NXmap, RTop_orth void init( const Cell& cell, const Grid_sampling& grid, const NXmap& nxmap, const RTop_orth& nxop ); //! hierarchical update void update(); private: const NXmap* nxmap_; //!< Store for later initialisation RTop_orth nxop_; //!< Store for later initialisation }; // template implementations /*! The object is constructed at the given location in the hierarchy. An attempt is made to initialise the object using information from its parents in the hierarchy. \param parent An object in the hierarchy (usually the parent of the new object). \param name The path from \c parent to the new object (usually just the name of the new object). */ template CXmap::CXmap( Container& parent, const String name ) : Container( parent, name ) { init( NullSpacegroup, NullCell, NullGrid_sampling ); } /*! An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy. \param spacegroup The spacegroup for the map. \param name The cell for the map. \param grid The grid for the map. */ template void CXmap::init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sampling ) { // use supplied values by default const Spacegroup* sp = &spacegroup; // use pointers so we can reassign const Cell* cp = &cell; const Grid_sampling* gp = &grid_sampling; // otherwise get them from the tree if ( sp->is_null() ) sp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); if ( gp->is_null() ) gp = parent_of_type_ptr(); // initialise if ( sp != NULL && cp != NULL && gp != NULL ) if ( !sp->is_null() && !cp->is_null() && !gp->is_null() ) Xmap::init( *sp, *cp, *gp ); Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ template void CXmap::update() { if ( Xmap_base::is_null() ) init( NullSpacegroup, NullCell, NullGrid_sampling ); else Container::update(); } /*! The object is not initialised. \param parent The objects parent. \param name The object name. */ template CNXmap_operator::CNXmap_operator( Container& parent, const String name ) : Container( parent, name ), nxmap_( NULL ), nxop_( RTop_orth::null() ) {} /*! The object is initialised if the appropriate parent objects are available, and children are updated. \param parent The objects parent. \param name The object name. \param nxmap The non-crystal map object. \param nxop The orth. operator mapping the NXmap into the crystal frame. */ template CNXmap_operator::CNXmap_operator( Container& parent, const String name, const NXmap& nxmap, const RTop_orth& nxop ) : Container( parent, name ), nxmap_( &nxmap ), nxop_( nxop ) { init( NullCell, NullGrid_sampling, NXmap(), RTop_orth::null() ); } /*! An attempt is made to initialise the object using information from the supplied parameters, or if they are Null, from its parents in the hierarchy. \param cell The unit cell for the crystallographic frame. \param grid The grid sampling for the crystallographic frame. \param nxmap The non-crystal map object. \param nxop The orth. operator mapping the NXmap into the crystal frame. */ template void CNXmap_operator::init( const Cell& cell, const Grid_sampling& grid_sampling, const NXmap& nxmap, const RTop_orth& nxop ) { // use supplied values by default const Cell* cp = &cell; const Grid_sampling* gp = &grid_sampling; // otherwise get them from the tree if ( cp->is_null() ) cp = parent_of_type_ptr(); if ( gp->is_null() ) gp = parent_of_type_ptr(); if ( !nxmap.is_null() ) nxmap_ = &nxmap; if ( !nxop.is_null() ) nxop_ = nxop; // initialise if ( cp != NULL && gp != NULL && nxmap_ != NULL ) if ( !cp->is_null() && !gp->is_null() && !nxmap_->is_null() ) NXmap_operator::init( *cp, *gp, *nxmap_, nxop_ ); Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ template void CNXmap_operator::update() { if ( NX_operator::is_null() ) init( NullCell, NullGrid_sampling, NXmap(), RTop_orth::null() ); else Container::update(); } } // namespace clipper #endif clipper/clipper/core/container_types.cpp000644 000765 000000 00000013536 11766652736 020734 0ustar00ccbwheel000000 000000 /* container_types.cpp: class file for basic containers */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "container_types.h" namespace clipper { const Resolution NullResolution; //(*this) = resolution_; Container::update(); } /*! The object is initialised, and children are updated. \param spacegroup_ The value to give to the contained object. */ void CSpacegroup::init( const Spacegroup& spacegroup_ ) { dynamic_cast(*this) = spacegroup_; Container::update(); } /*! The object is initialised, and children are updated. \param cell_ The value to give to the contained object. */ void CCell::init( const Cell& cell_ ) { dynamic_cast(*this) = cell_; Container::update(); } /*! The top object in a tree is initialised from a known grid. \param name The object name. \param grid The grid sampling. */ CGrid_sampling::CGrid_sampling( const String name, const Grid_sampling& grid ) : Container( name ), Grid_sampling( grid ), rate_( 1.5 ) {} /*! The normal form for a child object - spacegroup and cell inherited. \param parent The objects parent. \param name The object name. \param rate The Shannon rate (default 1.5). */ CGrid_sampling::CGrid_sampling( Container& parent, const String name, const ftype rate ) : Container( parent, name ), rate_( rate ) { init( NullSpacegroup, NullCell, NullResolution, 0.0 ); } /*! This is still a child object but is initialised directly. \param parent The objects parent. \param name The object name. \param grid The grid sampling. */ CGrid_sampling::CGrid_sampling( Container& parent, const String name, const Grid_sampling& grid ) : Container( parent, name ), Grid_sampling( grid ), rate_( 1.5 ) {} /*! The object is initialised if the appropriate parent objects are available, and children are updated. \param spacegroup The spacegroup. \param cell The cell. \param resolution The resolution. \param rate_ The Shannon rate (If <1 previous value is used, default 1.5). */ void CGrid_sampling::init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const ftype rate ) { // use supplied values by default const Spacegroup* sp = &spacegroup; // use pointers so we can reassign const Cell* cp = &cell; const Resolution* rp = &resolution; // otherwise get them from the tree if ( sp->is_null() ) sp = parent_of_type_ptr(); if ( cp->is_null() ) cp = parent_of_type_ptr(); if ( rp->is_null() ) rp = parent_of_type_ptr(); if ( rate >= 1.0 ) rate_ = rate; // use rate if given // initialise if ( sp != NULL && cp != NULL && rp != NULL ) if ( !sp->is_null() && !cp->is_null() && !rp->is_null() ) Grid_sampling::init( *sp, *cp, *rp, rate_ ); Container::update(); } /*! The object is initialised, and children are updated. \param grid_sampling_ The value to give to the contained object. */ void CGrid_sampling::init( const Grid_sampling& grid_sampling_ ) { dynamic_cast(*this) = grid_sampling_; Container::update(); } /*! Hierarchical update. If this object is uninitialised, an attempt is made to initialise the object using information from its parents in the hierarchy. The childen of the object are then updated. */ void CGrid_sampling::update() { if ( Grid_sampling::is_null() ) init( NullSpacegroup, NullCell, NullResolution, 0.0 ); else Container::update(); } } // namespace clipper clipper/clipper/core/container_types.h000644 000765 000000 00000013163 11766652736 020375 0ustar00ccbwheel000000 000000 /*! \file lib/container_types.h Header file for Container versions of various objects */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONTAINER_TYPES #define CLIPPER_CONTAINER_TYPES #include "container.h" namespace clipper { extern const Resolution NullResolution; // 0.999 ) { epsilon_++; // increase multiplicity } else { epsilon_ = allowed_ = 0; // flag sysabs break; } } else if ( equiv == -hkl ) { // if reflection is related to opposite, it is centric allowed_ = Util::intr( Util::mod(-0.5*shift, Util::pi()) / (Util::pi()/12.0) ); } } if ( hkl.h() == 0 && hkl.k() == 0 && hkl.l() == 0 ) allowed_ = 0; } /*! Construct the operator which give the least-squares fit of one set of coordinates onto another. The coodinates are stored as STL vectors of Coord_orth. The lists must be the same size, and each atom in the source list must correspond to the same atom in the target list. The algorithm employed is that of Kearsley, S.K. (1989) 'On the orthogonal transformation used for structural comparisons'. Acta Cryst. A45, 208-210. \param src The source list (i.e. the atoms to be transformed). \param tgt The target list (i.e. the fixed atoms). */ RTop_orth::RTop_orth( const std::vector& src, const std::vector& tgt ) { if ( src.size() != tgt.size() ) Message::message(Message_fatal("RTop_orth: coordinate list size mismatch")); // get centre of mass Coord_orth s, t, p, m; Coord_orth src_cen(0.0,0.0,0.0); Coord_orth tgt_cen(0.0,0.0,0.0); int n = src.size(); for ( int i = 0; i < n; i++ ) { src_cen = src_cen + src[i]; tgt_cen = tgt_cen + tgt[i]; } src_cen = (1.0/ftype(n)) * src_cen; tgt_cen = (1.0/ftype(n)) * tgt_cen; // prepare cross-sums Matrix<> mat( 4, 4, 0.0 ); for ( int i = 0; i < n; i++ ) { s = src[i] - src_cen; t = tgt[i] - tgt_cen; p = s + t; m = s - t; mat(0,0) = mat(0,0) + m[0]*m[0] + m[1]*m[1] + m[2]*m[2]; mat(1,1) = mat(1,1) + m[0]*m[0] + p[1]*p[1] + p[2]*p[2]; mat(2,2) = mat(2,2) + p[0]*p[0] + m[1]*m[1] + p[2]*p[2]; mat(3,3) = mat(3,3) + p[0]*p[0] + p[1]*p[1] + m[2]*m[2]; mat(0,1) = mat(0,1) + m[2]*p[1] - m[1]*p[2]; mat(0,2) = mat(0,2) + m[0]*p[2] - m[2]*p[0]; mat(0,3) = mat(0,3) + m[1]*p[0] - m[0]*p[1]; mat(1,2) = mat(1,2) + m[0]*m[1] - p[0]*p[1]; mat(1,3) = mat(1,3) + m[0]*m[2] - p[0]*p[2]; mat(2,3) = mat(2,3) + m[1]*m[2] - p[1]*p[2]; } mat(1,0) = mat(0,1); mat(2,0) = mat(0,2); mat(2,1) = mat(1,2); mat(3,0) = mat(0,3); mat(3,1) = mat(1,3); mat(3,2) = mat(2,3); // eigenvalue calc std::vector v = mat.eigen( true ); // get result Rotation r( mat(0,0), mat(1,0), mat(2,0), mat(3,0) ); Mat33<> rot = r.norm().matrix(); (*this) = RTop_orth( rot, tgt_cen - rot*src_cen ); } /*! Construct the operator which give the least-squares fit of one set of coordinates onto another. The coodinates are stored as STL vectors of Coord_orth. The lists must be the same size, and each atom in the source list must correspond to the same atom in the target list. The algorithm employed is that of Kearsley, S.K. (1989) 'On the orthogonal transformation used for structural comparisons'. Acta Cryst. A45, 208-210. \param src The source list (i.e. the atoms to be transformed). \param tgt The target list (i.e. the fixed atoms). \param wgt The weight to apply to each atom. */ RTop_orth::RTop_orth( const std::vector& src, const std::vector& tgt, const std::vector& wgt ) { if ( src.size() != wgt.size() || tgt.size() != wgt.size() ) Message::message(Message_fatal("RTop_orth: coordinate list size mismatch")); // get centre of mass Coord_orth s, t, p, m; Coord_orth src_cen(0.0,0.0,0.0); Coord_orth tgt_cen(0.0,0.0,0.0); ftype w = 0.0; int n = src.size(); for ( int i = 0; i < n; i++ ) { w += wgt[i]; src_cen += wgt[i] * src[i]; tgt_cen += wgt[i] * tgt[i]; } src_cen = (1.0/w) * src_cen; tgt_cen = (1.0/w) * tgt_cen; // prepare cross-sums Matrix<> mat( 4, 4, 0.0 ); for ( int i = 0; i < n; i++ ) { w = wgt[i]; s = src[i] - src_cen; t = tgt[i] - tgt_cen; p = s + t; m = s - t; mat(0,0) = mat(0,0) + w * ( m[0]*m[0] + m[1]*m[1] + m[2]*m[2] ); mat(1,1) = mat(1,1) + w * ( m[0]*m[0] + p[1]*p[1] + p[2]*p[2] ); mat(2,2) = mat(2,2) + w * ( p[0]*p[0] + m[1]*m[1] + p[2]*p[2] ); mat(3,3) = mat(3,3) + w * ( p[0]*p[0] + p[1]*p[1] + m[2]*m[2] ); mat(0,1) = mat(0,1) + w * ( m[2]*p[1] - m[1]*p[2] ); mat(0,2) = mat(0,2) + w * ( m[0]*p[2] - m[2]*p[0] ); mat(0,3) = mat(0,3) + w * ( m[1]*p[0] - m[0]*p[1] ); mat(1,2) = mat(1,2) + w * ( m[0]*m[1] - p[0]*p[1] ); mat(1,3) = mat(1,3) + w * ( m[0]*m[2] - p[0]*p[2] ); mat(2,3) = mat(2,3) + w * ( m[1]*m[2] - p[1]*p[2] ); } mat(1,0) = mat(0,1); mat(2,0) = mat(0,2); mat(2,1) = mat(1,2); mat(3,0) = mat(0,3); mat(3,1) = mat(1,3); mat(3,2) = mat(2,3); // eigenvalue calc std::vector v = mat.eigen( true ); // get result Rotation r( mat(0,0), mat(1,0), mat(2,0), mat(3,0) ); Mat33<> rot = r.norm().matrix(); (*this) = RTop_orth( rot, tgt_cen - rot*src_cen ); } /*! \param cell The cell concerned \return The transformed coordinate. */ RTop_frac RTop_orth::rtop_frac( const Cell& cell ) const { return RTop_frac( RTop<>(cell.matrix_frac()) * (*this) * RTop<>(cell.matrix_orth()) ); } /*! \return The inverse of the operator. */ RTop_orth RTop_orth::inverse() const { return RTop_orth( RTop<>::inverse() ); } /*! \param centre An arbitrary point. \return point on axis near the specified coordinate, 000 if rotation is zero */ Coord_orth RTop_orth::axis_coordinate_near( const Coord_orth& centre ) const { Rotation R(rot()); // Rotation part if ( R.abs_angle() < 0.001) return Coord_orth(0.0,0.0,0.0); Vec3<> t = trn(); // translation part // direction cosines of rotation axis n Vec3<> n = Vec3<>(R.x(),R.y(),R.z()).unit(); // parallel component of translation r = n (n.t) Vec3<> r = n * Vec3<>::dot(n, t); // Perpendicular component s = t - r Vec3<> s = t - r; // Rotation angle kappa double kappa = R.norm().polar_ccp4().kappa(); // Origin x0 = 0.5*[s + (n x s)/tan(kappa/2)] Vec3<> x0 = 0.5*(s + Vec3<>::cross(n, s) * (1./tan(0.5*kappa))); // Find closest position on axis to centre // projection on to axis through origin return Coord_orth( x0 + n * Vec3<>::dot((centre-x0), n) ); } /*! \return screw translation, 000 if rotation is zero */ Coord_orth RTop_orth::screw_translation() const { Rotation R(rot()); // Rotation part if ( R.abs_angle() < 0.001) return Coord_orth(0.0,0.0,0.0); Vec3<> t = trn(); // translation part // direction cosines of rotation axis n Vec3<> n = Vec3<>(R.x(),R.y(),R.z()).unit(); // parallel component of translation r = n (n.t) return Coord_orth( n * Vec3<>::dot(n, t) ); } /*! \return The identity operator. */ RTop_orth RTop_orth::identity() { return RTop_orth( RTop<>::identity() ); } /*! \return The null (uninitialised) operator. */ RTop_orth RTop_orth::null() { return RTop_orth( RTop<>::null() ); } /*! \return The formatted text string */ String HKL::format() const { return "HKL = ("+String(h())+","+String(k())+","+String(l())+")"; } /*! \return The formatted text string */ String Coord_reci_orth::format() const { return "x*y*z* = ("+String(xs())+","+String(ys())+","+String(zs())+")"; } /*! \return The formatted text string */ String Coord_reci_frac::format() const { return "u*v*w* = ("+String(us())+","+String(vs())+","+String(ws())+")"; } /*! The coordinate is calculated which extends the sequence of coordinates x1, x2, x3 with the specified distance to x3, angle to x2,x3, and torsion to x1,x2,x3. \param x1 First coordinate. \param x2 Second coordinate. \param x3 Third coordinate. \param length x3-new bond length in Angstroms. \param angle x2-x3-new opening angle in Radians. \param torsion x1-x2-x3-new torsion angle in Radians. */ Coord_orth::Coord_orth( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3, const ftype& length, const ftype& angle, const ftype& torsion ) { const Coord_orth xa( (x3-x2).unit() ); const Coord_orth xc( Vec3<>::cross( x2-x1, xa ).unit() ); const Coord_orth xb( Vec3<>::cross( xa, xc ) ); const ftype wa = -length*cos( angle ); const ftype wb = -length*sin( angle )*cos( -torsion ); const ftype wc = -length*sin( angle )*sin( -torsion ); (*this) = x3 + wa*xa + wb*xb + wc*xc; } /*! \return The bond length x1-x2 in Angstroms. */ ftype Coord_orth::length( const Coord_orth& x1, const Coord_orth& x2) { return sqrt( (x2-x1).lengthsq() ); } /*! \return The bond angle x1-x2-x3 in Radians. */ ftype Coord_orth::angle( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3) { return acos( (x3-x2).unit() * (x1-x2).unit() ); } /*! \return The bond torsion x1-x2-x3-x4 in Radians. */ ftype Coord_orth::torsion( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3, const Coord_orth& x4) { const Vec3<> xu( (x3-x2).unit() ); const Vec3<> xa( Vec3<>::cross( x2-x1, xu ) ); const Vec3<> xb( Vec3<>::cross( xu, x4-x3 ) ); const Vec3<> xc( Vec3<>::cross( xa, xb ) ); return atan2( xc*xu, xa*xb ); } /*! \return The formatted text string */ String Coord_orth::format() const { return "xyz = ("+String(x(),10,4)+","+String(y(),10,4)+","+String(z(),10,4)+")"; } Coord_frac Coord_frac::symmetry_copy_near(const Spacegroup& spgr, const Cell& cell, const Coord_frac& n) const { Coord_frac c, cmin(*this); double d2, d2min(1.0e12); for ( int k = 0; k < spgr.num_symops(); k++ ) { c = spgr.symop(k) * (*this); c = c.lattice_copy_near( n ); d2 = ( c - n ).lengthsq( cell ); if ( d2 < d2min ) { d2min = d2; cmin = c; } } return cmin; } /*! \return The formatted text string */ String Coord_frac::format() const { return "uvw = ("+String(u(),10,4)+","+String(v(),10,4)+","+String(w(),10,4)+")"; } /*! \return The formatted text string */ String Coord_grid::format() const { return "uvw = ("+String(u())+","+String(v())+","+String(w())+")"; } /*! \return The formatted text string */ String Coord_map::format() const { return "uvw = ("+String(u(),10,4)+","+String(v(),10,4)+","+String(w(),10,4)+")"; } /*! \return The formatted text string */ String Grid::format() const { return "Nuvw = ("+String(nu())+","+String(nv())+","+String(nw())+")"; } void Grid::debug() const { std::cout << format() << "\n"; } /*! Make a map grid with an oblong bounded by the coordinates min and max. \param min The lower bound coordinate in u,v,w. \param max The upper bound coordinate in u,v,w. */ Grid_range::Grid_range( const Coord_grid& min, const Coord_grid& max ) { min_ = min; max_ = max; (*this)[0] = max_.u()-min_.u()+1; (*this)[1] = max_.v()-min_.v()+1; (*this)[2] = max_.w()-min_.w()+1; } /*! Make a map grid with an oblong bounded by the fractional coordinates min and max, when the sampling of the cell is g \param g The grid sampling of the whole unit cell. \param min The lower bound coordinate in u,v,w. \param max The upper bound coordinate in u,v,w. */ Grid_range::Grid_range( const Grid& g, const Coord_frac& min, const Coord_frac& max ) { min_ = Coord_grid( Util::intc( g.nu() * min.u() ), Util::intc( g.nv() * min.v() ), Util::intc( g.nw() * min.w() ) ); max_ = Coord_grid( Util::intf( g.nu() * max.u() ), Util::intf( g.nv() * max.v() ), Util::intf( g.nw() * max.w() ) ); (*this)[0] = max_.u()-min_.u()+1; (*this)[1] = max_.v()-min_.v()+1; (*this)[2] = max_.w()-min_.w()+1; } /*! Make a map grid large enough to fully enclose a sphere about the origin of a given radius with a given cell and grid sampling. \param cell The cell parameters. \param grid The grid sampling of the whole cell. \param radius The radius of the sphere in Angstroms. */ Grid_range::Grid_range( const Cell& cell, const Grid& grid, const ftype& radius ) { Coord_grid lim( Util::intc( radius * cell.a_star() * ftype(grid.nu()) ), Util::intc( radius * cell.b_star() * ftype(grid.nv()) ), Util::intc( radius * cell.c_star() * ftype(grid.nw()) ) ); min_ = -lim; max_ = lim; (*this)[0] = max_.u()-min_.u()+1; (*this)[1] = max_.v()-min_.v()+1; (*this)[2] = max_.w()-min_.w()+1; } /*! Enlarge the grid by adding \c b cells in every direction. Will shrink the grid if \c b is negative. \param b The number of cells by which to enlarge/shrink. */ void Grid_range::add_border( const int b ) { min_ = min_ - Coord_grid(b,b,b); max_ = max_ + Coord_grid(b,b,b); (*this)[0] = max_.u()-min_.u()+1; (*this)[1] = max_.v()-min_.v()+1; (*this)[2] = max_.w()-min_.w()+1; } /*! A grid is chosen to represent the specified cell at the given resolution, obeying any restrictions imposed by the spacegroup. A slightly finer grid may be chosen if doing so is liable to significantly increase the speed of FFTs on that grid. \param spacegroup The spacegroup which the grid must obey. \param cell The cell which the grid must contain. \param resol The resolution to which the grid must sample. \param rate The linear Shannon rate (oversampling) required. If rate = 1, the grid spaceing will be half the resolution (the the minimum required). For a grid spaceing of resol/3, use the default rate=1.5. */ Grid_sampling::Grid_sampling( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resol, const ftype rate ) { init( spacegroup, cell, resol, rate ); } /*! A grid is chosen to represent the specified cell at the given resolution, obeying any restrictions imposed by the spacegroup. A slightly finer grid may be chosen if doing so is liable to significantly increase the speed of FFTs on that grid. \param spacegroup The spacegroup which the grid must obey. \param cell The cell which the grid must contain. \param resol The resolution to which the grid must sample. \param rate The linear Shannon rate (oversampling) required. If rate = 1, the grid spaceing will be half the resolution (the the minimum required). For a grid spaceing of resol/3, use the default rate=1.5. */ void Grid_sampling::init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resol, const ftype rate ) { int i, j, l, n, m, nbest; bool eqxy, eqxz, eqyz; ftype t, tbest; // search symops to find grid factors and equalities Grid g( 48, 48, 48 ); Grid factors( 1, 1, 1 ); eqxy = eqxz = eqyz = false; for ( i = 0; i < spacegroup.num_symops(); i++ ) { Isymop isymop( spacegroup.symop(i), g ); eqxy = eqxy || ( isymop.rot()(0,1) != 0 ); eqxz = eqxz || ( isymop.rot()(0,2) != 0 ); eqyz = eqyz || ( isymop.rot()(1,2) != 0 ); for ( j = 0; j < 3; j++ ) factors[j] = Util::max( factors[j], g[j]/(Util::mod(isymop.trn()[j]-1, g[j])+1) ); } // now try a grid // first (lowest) estimate Grid_sampling nuvw( Util::intc( 2.0 * cell.descr().a() * rate / resol.limit() ), Util::intc( 2.0 * cell.descr().b() * rate / resol.limit() ), Util::intc( 2.0 * cell.descr().c() * rate / resol.limit() ) ); // now check against restrictions, speed for ( i = 0; i < 3; i++ ) { nbest = 0; tbest = 1.0e12; for ( n = nuvw[i]; n < 2*nuvw[i]+16; n++ ) { if ( n % (2*factors[i]) == 0 ) { l = 0; // sum of factors (approx. log n) m = n; // what is left in factorisation for ( j = 2; j <= n; j++ ) while ( m%j == 0 ) { m /= j; l += j; } // FFT time O( n * l ) - introduce an extra n^2 for 3D. t = pow( ftype(n), 3 ) * ftype(l); if ( t < tbest ) { nbest = n; tbest = t; } } } nuvw[i] = nbest; } // now check symmetry relationships if ( eqxy ) { n = Util::max( nuvw[0], nuvw[1] ); nuvw[0] = nuvw[1] = n; } if ( eqxz ) { n = Util::max( nuvw[0], nuvw[2] ); nuvw[0] = nuvw[2] = n; } if ( eqyz ) { n = Util::max( nuvw[1], nuvw[2] ); nuvw[1] = nuvw[2] = n; } (*this) = nuvw; } /*! The result is an RT operator. This is a redudent representation, but is handy for assembling compound operators. \return The operator */ Mat33<> Grid_sampling::matrix_grid_frac() const { Mat33<> m( Mat33<>::identity() ); m(0,0) = 1.0/ftype(nu()); m(1,1) = 1.0/ftype(nv()); m(2,2) = 1.0/ftype(nw()); return m; } /*! The result is an RT operator. This is a redudent representation, but is handy for assembling compound operators. \return The operator */ Mat33<> Grid_sampling::matrix_frac_grid() const { Mat33<> m( Mat33<>::identity() ); m(0,0) = ftype(nu()); m(1,1) = ftype(nv()); m(2,2) = ftype(nw()); return m; } /*! \return true if the object has not been initalised. */ bool Grid_sampling::is_null() const { return ( size() <= 0 ); } /*! Threshold value for scaling HKL-sampling coefficients */ itype64 HKL_sampling::sqrt_limit_value = 0x100000; /*! Initialise to 'null' */ HKL_sampling::HKL_sampling() { m00 = -1; } /*! Initialise using cell and resolution. */ HKL_sampling::HKL_sampling( const Cell& cell, const Resolution& resolution ) { itype64 limit_value = sqrt_limit_value*sqrt_limit_value; ftype s = ftype( limit_value ) / resolution.invresolsq_limit(); m00 = itype64( s * cell.a_star()*cell.a_star() ); m11 = itype64( s * cell.b_star()*cell.b_star() ); m22 = itype64( s * cell.c_star()*cell.c_star() ); m01 = itype64( s * 2.0*cell.a_star()*cell.b_star()*cos(cell.gamma_star()) ); m02 = itype64( s * 2.0*cell.a_star()*cell.c_star()*cos(cell.beta_star() ) ); m12 = itype64( s * 2.0*cell.b_star()*cell.c_star()*cos(cell.alpha_star()) ); } /*! Returned HKL contains maximum possible values of H, K, L respectively. \return Limiting h,k,l. */ HKL HKL_sampling::hkl_limit() const { itype64 s00(m00/sqrt_limit_value), s11(m11/sqrt_limit_value), s22(m22/sqrt_limit_value), s01(m01/sqrt_limit_value), s02(m02/sqrt_limit_value), s12(m12/sqrt_limit_value); s01 /= 2; s02 /= 2; s12 /= 2; itype64 det = s00*s11*s22 + s01*s12*s02 + s02*s12*s01 - s00*s12*s12 - s11*s02*s02 - s22*s01*s01; itype64 n00 = ( sqrt_limit_value * ( s11*s22 - s12*s12 + 1 ) ) / ( det - 3 ); itype64 n11 = ( sqrt_limit_value * ( s00*s22 - s02*s02 + 1 ) ) / ( det - 3 ); itype64 n22 = ( sqrt_limit_value * ( s00*s11 - s01*s01 + 1 ) ) / ( det - 3 ); return HKL( Util::isqrt(n00), Util::isqrt(n11), Util::isqrt(n22) ); } /*! Returned resolution is an estimate based on highest reflection in list. \return The resolution. */ Resolution HKL_sampling::resolution( const Cell& cell ) const { HKL lim = hkl_limit(); HKL rfl; // make a list of valid reflections ftype slim(0.0); for (rfl.h()= 0; rfl.h()<=lim.h(); rfl.h()++) for (rfl.k()=-lim.k(); rfl.k()<=lim.k(); rfl.k()++) for (rfl.l()=-lim.l(); rfl.l()<=lim.l(); rfl.l()++) if ( in_resolution( rfl ) ) slim = Util::max( slim, rfl.invresolsq( cell ) ); return Resolution( 0.999999 / sqrt( slim ) ); } bool HKL_sampling::is_null() const { return m00 < 0; } String HKL_sampling::format() const { return "CANNOT FORMAT HKL_sampling"; //return "m00=" + String(m00,12) + " m11=" + String(m11,12) + " m22=" + String(m22,12) + " m01=" + String(m01,12) + " m02=" + String(m02,12) + " m12=" + String(m12,12); } /*! The best isotropic U is the cube root of the determinant of the matrix of anisotropic coefficients. NOTE: This is not the conventional definition, but the mathematically correct one, and gives a better approximation to the anisotropic U (i.e. lower R-factors). \return The nearest isotropic U. */ ftype U_aniso_orth::u_iso() const { return pow( det(), 0.3333333333 ); } /*! \param cell The cell concerned \return The transformed coordinate. */ U_aniso_frac U_aniso_orth::u_aniso_frac( const Cell& cell ) const { return U_aniso_frac( Mat33sym<>( cell.matrix_frac() * Mat33<>(*this) * cell.matrix_frac().transpose() ) ); } /*! The aniso U is transformed by the given RT op. \param u The aniso U. */ U_aniso_orth U_aniso_orth::transform( const RTop_orth& op ) const { Mat33<> r = op.rot().inverse(); return U_aniso_orth( Mat33sym<> ( r.transpose() * Mat33<>( *this ) * r ) ); } /*! \param cell The cell concerned \return The transformed coordinate. */ U_aniso_orth U_aniso_frac::u_aniso_orth( const Cell& cell ) const { return U_aniso_orth( Mat33sym<>( cell.matrix_orth() * Mat33<>(*this) * cell.matrix_orth().transpose() ) ); } /*! The aniso U is transformed by the given RT op. \param u The aniso U. */ U_aniso_frac U_aniso_frac::transform( const RTop_frac& op ) const { Mat33<> r = op.rot().inverse(); return U_aniso_frac( Mat33sym<> ( r.transpose() * Mat33<>( *this ) * r ) ); } void Atom::set_element( const String& s ) { element_ = s; } void Atom::set_coord_orth( const Coord_orth& s ) { coord_orth_ = s; } void Atom::set_occupancy( const ftype& s ) { occupancy_ = s; } void Atom::set_u_iso( const ftype& s ) { u_iso_ = s; } void Atom::set_u_aniso_orth( const U_aniso_orth& s ) { u_aniso_orth_ = s; } /*! The coordinates and U_aniso_orth are transformed. The sigmas are not, since without the full variance-covariance matrix this transformation is impossible. \param rt The operator to apply. */ void Atom::transform( const RTop_orth rt ) { set_coord_orth( coord_orth().transform( rt ) ); set_u_aniso_orth( u_aniso_orth().transform( rt ) ); } Atom Atom::null() { Atom atom; atom.set_element( "" ); atom.set_coord_orth( Coord_orth( Coord_orth::null() ) ); atom.set_u_aniso_orth( U_aniso_orth( U_aniso_orth::null() ) ); atom.set_occupancy( Util::nan() ); atom.set_u_iso( Util::nan() ); return atom; } } // namespace clipper clipper/clipper/core/coords.h000644 000765 000000 00000114542 11766652736 016463 0ustar00ccbwheel000000 000000 /*! \file lib/coords.h Fundamental types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_COORDS #define CLIPPER_COORDS #include "cell.h" #include "spacegroup.h" #include "clipper_stats.h" namespace clipper { // forward definitions class Grid; class Grid_sampling; class Grid_range; class Coord_grid; class Coord_map; class Coord_reci_frac; class Coord_reci_orth; class Coord_frac; class Coord_orth; class U_aniso_frac; class U_aniso_orth; //! Resolution in angstroms /*! This object represents a resolution limit which will be used for all aspects of a calculation. This is a base for a donor type. */ class Resolution { public: inline Resolution() : resol(0.0) {} //!< null constructor explicit Resolution( const ftype& resol_ ); //!< constructor: from ftype void init( const ftype& resol_ ); //!< initialiser: from ftype const ftype& limit() const; //!< get resolution limit ftype invresolsq_limit() const; //!< get invresolsq limit bool is_null() const; //!< test if value has been initialised private: ftype resol; }; //! reflection class /*! This describes the type of a reflection in a given spacegroup, including centricity, systematic absence, phase restriction, and multiplicity. */ class HKL_class { public: //! null constructor inline HKL_class() { epsilon_ = 0; allowed_ = 255; } //! constructor - from spacegroup and HKL HKL_class( const Spacegroup& spgr, const HKL& hkl ); //! get epsilon inline ftype epsilon() const { return ftype(epsilon_); } //! get epsilon for acentric, 2x epsilon for centric inline ftype epsilonc() const { if ( centric() ) return 2.0*ftype(epsilon_); else return ftype(epsilon_); } //! get allowed phase inline ftype allowed() const { return ftype(allowed_) * (Util::pi()/12.0); } inline bool centric() const { return allowed_ != 255; } //!< is centric? inline bool sys_abs() const { return epsilon_ == 0; } //!< is sys abs? private: unsigned char epsilon_, allowed_; }; //! Orthogonal operator class. /*! This class is used for any RT-operator which operates on orthogonal coordinates. For a full list of methods, see clipper::RTop */ class RTop_orth : public RTop<> { public: //! null constructor inline RTop_orth() {} //! constructor: copy/convert inline explicit RTop_orth( const RTop<>& o ) : RTop<>( o ) {} //! constructor: from rotation inline explicit RTop_orth( const Mat33<>& r ) : RTop<>( r ) {} //! constructor: from rotation and translation inline RTop_orth( const Mat33<>& r, const Vec3<>& t ) : RTop<>( r, t ) {} //! constructor: from two vectors of Coord_orth RTop_orth( const std::vector& src, const std::vector& tgt ); //! constructor: from two vectors of Coord_orth RTop_orth( const std::vector& src, const std::vector& tgt, const std::vector& wgt ); //! constructor: from two atom-list type objects template RTop_orth( const T& src, const T& tgt ); //! orthogonal-fractional conversion RTop_frac rtop_frac( const Cell& cell ) const; //! inverse operator RTop_orth inverse() const; //! return point on axis near the specified coordinate Coord_orth axis_coordinate_near( const Coord_orth& centre ) const; //! return screw translation Coord_orth screw_translation() const; //! return identity operator static RTop_orth identity(); //! return null (uninitialised) operator static RTop_orth null(); }; //! reflection 'Miller' index class HKL : public Vec3 { public: inline HKL() {} //!< null constructor inline explicit HKL( const Vec3& v ) : Vec3( v ) {} //!< constructor: copy/convert inline HKL( const int& h, const int& k, const int& l ) : Vec3( h, k, l ) {} //!< constructor: from H,K,L inline const int& h() const { return (*this)[0]; } //!< get h inline const int& k() const { return (*this)[1]; } //!< get k inline const int& l() const { return (*this)[2]; } //!< get l inline int& h() { return (*this)[0]; } //!< set h inline int& k() { return (*this)[1]; } //!< set k inline int& l() { return (*this)[2]; } //!< set l //! return inverse resolution squared for this reflection in given cell inline ftype invresolsq( const Cell& cell ) const; //! return fractional reciprocal coordinate (i.e. non-integer HKL) inline Coord_reci_frac coord_reci_frac() const; //! orthogonal-fractional reciprocal space coordinate conversion inline Coord_reci_orth coord_reci_orth( const Cell& cell ) const; //! return transformed hkl inline HKL transform( const Symop& op ) const; //! return transformed hkl inline HKL transform( const Isymop& op ) const; //! return symmetry phase shift for this HKL under op inline ftype sym_phase_shift( const Symop& op ) const; String format() const; //!< return formatted String representation friend inline HKL operator -(const HKL& h1) { return HKL( -h1.h(), -h1.k(), -h1.l() ); } friend inline HKL operator +(const HKL& h1, const HKL& h2) { return HKL( h1.h()+h2.h(), h1.k()+h2.k(), h1.l()+h2.l() ); } friend inline HKL operator -(const HKL& h1, const HKL& h2) { return HKL( h1.h()-h2.h(), h1.k()-h2.k(), h1.l()-h2.l() ); } friend inline HKL operator *(const int& s, const HKL& h1) { return HKL( s*h1.h(), s*h1.k(), s*h1.l() ); } friend inline HKL operator *(const Isymop& op, const HKL& h1) { return HKL( h1 * op.rot() ); } }; //! orthogonal reciprocal coordinate (length of which is invresolsq) class Coord_reci_orth : public Vec3<> { public: inline Coord_reci_orth() {} //!< null constructor inline explicit Coord_reci_orth( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert inline Coord_reci_orth( const ftype& xs, const ftype& ys, const ftype& zs ) : Vec3<>( xs, ys, zs ) {} //!< constructor: from x*,y*,z* inline const ftype& xs() const { return (*this)[0]; } //!< get x* inline const ftype& ys() const { return (*this)[1]; } //!< get y* inline const ftype& zs() const { return (*this)[2]; } //!< get z* //! return inverse resolution squared for this coord inline ftype invresolsq() const; //! orthogonal-fractional reciprocal space coordinate conversion inline Coord_reci_frac coord_reci_frac( const Cell& cell ) const; //! return transformed coordinate inline Coord_reci_orth transform( const RTop_orth& op ) const { return Coord_reci_orth( (*this) * op.rot() ); } String format() const; //!< return formatted String representation }; //! fractional reciprocal coordinate (i.e. non-integer hkl) class Coord_reci_frac : public Vec3<> { public: inline Coord_reci_frac() {} //!< null constructor inline explicit Coord_reci_frac( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert inline Coord_reci_frac( const ftype& us, const ftype& vs, const ftype& ws ) : Vec3<>( us, vs, ws ) {} //!< constructor: from u,v,w //! constructor: from HKL inline Coord_reci_frac( const HKL& hkl ) : Vec3<>( ftype(hkl[0]), ftype(hkl[1]), ftype(hkl[2]) ) {} //! round to HKL inline HKL hkl() const { return HKL( Util::intr(us()), Util::intr(vs()), Util::intr(ws()) ); } //! return inverse resolution squared for this reflection in given cell inline ftype invresolsq( const Cell& cell ) const; inline const ftype& us() const { return (*this)[0]; } //!< get u* inline const ftype& vs() const { return (*this)[1]; } //!< get v* inline const ftype& ws() const { return (*this)[2]; } //!< get w* //! fractional-orthogonal reciprocal space coordinate conversion inline Coord_reci_orth coord_reci_orth( const Cell& cell ) const; //! return transformed coordinate inline Coord_reci_frac transform( const RTop_frac& op ) const { return Coord_reci_frac( (*this) * op.rot() ); } String format() const; //!< return formatted String representation }; //! Grid coordinate class Coord_grid : public Vec3 { public: inline Coord_grid() {} //!< null constructor //! constructor: copy/convert inline explicit Coord_grid( const Vec3 v ) : Vec3( v ) {} //! constructor: from u,v,w inline Coord_grid( const int& u, const int& v, const int& w ) : Vec3(u,v,w) {} //! constructor: from a grid and an index in that grid inline Coord_grid( const Grid& g, const int& index ) { deindex( g, index ); } inline const int& u() const { return (*this)[0]; } //!< get u inline const int& v() const { return (*this)[1]; } //!< get v inline const int& w() const { return (*this)[2]; } //!< get w inline int& u() { return (*this)[0]; } //!< set u inline int& v() { return (*this)[1]; } //!< set v inline int& w() { return (*this)[2]; } //!< set w //! convert to Coord_map inline Coord_map coord_map() const; //! convert to Coord_frac using given Grid_sampling inline Coord_frac coord_frac( const Grid_sampling& g ) const; //! return transformed coordinate inline Coord_grid transform( const Isymop& op ) const { return op * (*this); } //! reduce to unit box: (0..nu-1, 0..nv-1, 0..nw-1) inline Coord_grid unit( const Grid_sampling& g ) const; //! increment in storage order (see index()) /*! guaranteed to increment index(g) by 1 */ inline const Coord_grid& next( const Grid& g ); //! increment in storage order (see index()) /*! guaranteed to increment index(g) by 1 */ inline const Coord_grid& next( const Grid_range& g ); //! test if done in storage order (see index()) inline bool last( const Grid& g ) const; //! test if done in storage order (see index()) inline bool last( const Grid_range& g ) const; //! grid indexing operator inline int index( const Grid& g ) const; //! grid deindexing operator inline void deindex( const Grid& g, const int& index ); // grid indexing operator //inline int index( const Grid_range& g ) const; // grid deindexing operator //inline void deindex( const Grid_range& g, const int& index ); String format() const; //!< return formatted String representation friend inline Coord_grid operator -(const Coord_grid& r1) { return ( Coord_grid( -r1.u(), -r1.v(), -r1.w() ) ); } friend inline Coord_grid operator +(const Coord_grid& r1, const Coord_grid& r2) { return ( Coord_grid( r1.u()+r2.u(), r1.v()+r2.v(), r1.w()+r2.w() ) ); } friend inline Coord_grid operator -(const Coord_grid& r1, const Coord_grid& r2) { return ( Coord_grid( r1.u()-r2.u(), r1.v()-r2.v(), r1.w()-r2.w() ) ); } friend inline Coord_grid operator *(const int& s, const Coord_grid& r1) { return ( Coord_grid( s*r1.u(), s*r1.v(), s*r1.w() ) ); } friend inline int operator == (const Coord_grid& r1, const Coord_grid& r2) { return (r1.u()==r2.u() && r1.v()==r2.v() && r1.w()==r2.w()); } friend inline int operator != (const Coord_grid& r1, const Coord_grid& r2) { return (r1.u()!=r2.u() || r1.v()!=r2.v() || r1.w()!=r2.w()); } friend inline Coord_grid operator *(const Isymop& op, const Coord_grid& r1) { return Coord_grid( op.rot() * r1 + op.trn() ); } }; //! orthogonal (Angstrom) coordinates class Coord_orth : public Vec3<> { public: inline Coord_orth() {} //!< null constructor inline explicit Coord_orth( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert inline Coord_orth( const ftype& x, const ftype& y, const ftype& z ) : Vec3<>( x, y, z ) {} //!< constructor: from x,y,z //! constructor: from 3 coords and bond length, angle, torsion Coord_orth( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3, const ftype& length, const ftype& angle, const ftype& torsion ); inline const ftype& x() const { return (*this)[0]; } //!< get x inline const ftype& y() const { return (*this)[1]; } //!< get y inline const ftype& z() const { return (*this)[2]; } //!< get z //! return square of length of vector in Angstroms inline ftype lengthsq() const; //! orthogonal-fractional coordinate conversion inline Coord_frac coord_frac( const Cell& cell ) const; //! return transformed coordinate inline Coord_orth transform( const RTop_orth& op ) const { return op*(*this); } String format() const; //!< return formatted String representation //! Return length of vector between two coord orths static ftype length( const Coord_orth& x1, const Coord_orth& x2); //! Return angle between three coord orths static ftype angle( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3); //! Return torsion between four coord orths static ftype torsion( const Coord_orth& x1, const Coord_orth& x2, const Coord_orth& x3, const Coord_orth& x4); friend inline Coord_orth operator -(const Coord_orth& x1) { return Coord_orth( -x1.x(), -x1.y(), -x1.z() ); } friend inline Coord_orth operator +(const Coord_orth& x1, const Coord_orth& x2) { return Coord_orth( x1.x()+x2.x(), x1.y()+x2.y(), x1.z()+x2.z() ); } friend inline Coord_orth operator -(const Coord_orth& x1, const Coord_orth& x2) { return Coord_orth( x1.x()-x2.x(), x1.y()-x2.y(), x1.z()-x2.z() ); } friend inline Coord_orth operator *(const ftype& s, const Coord_orth& x1) { return Coord_orth( s*x1.x(), s*x1.y(), s*x1.z() ); } friend inline Coord_orth operator *(const RTop_orth& op, const Coord_orth& x1) { return Coord_orth( op.rot() * x1 + op.trn() ); } }; //! fractional (cell) coordinates class Coord_frac : public Vec3<> { public: inline Coord_frac() {} //!< null constructor inline explicit Coord_frac( const Vec3<>& v ) : Vec3<>( v ) {} //!< constructor: copy/convert inline Coord_frac( const ftype& u, const ftype& v, const ftype& w ) : Vec3<>( u, v, w ) {} //!< constructor: from u,v,w inline const ftype& u() const { return (*this)[0]; } //!< get u inline const ftype& v() const { return (*this)[1]; } //!< get v inline const ftype& w() const { return (*this)[2]; } //!< get w //! return square of length of vector in Angstroms inline ftype lengthsq( const Cell& cell ) const; //! fractional-orthogonal coordinate conversion inline Coord_orth coord_orth( const Cell& cell ) const; //! fractional-grid coordinate conversion inline Coord_map coord_map( const Grid& g ) const; //! fractional-grid coordinate conversion inline Coord_grid coord_grid( const Grid& g ) const; //! return transformed coordinate inline Coord_frac transform( const RTop_frac& op ) const { return op*(*this); } //! return lattice copy nearest origin inline Coord_frac lattice_copy_zero() const { return Coord_frac(u()-rint(u()),v()-rint(v()),w()-rint(w())); } //! return lattice copy in unit box (0...1,0...1,0...1) inline Coord_frac lattice_copy_unit() const { return Coord_frac(u()-floor(u()),v()-floor(v()),w()-floor(w())); } //! return lattice copy near the specified coordinate inline Coord_frac lattice_copy_near(const Coord_frac& n) const { return (*this-n).lattice_copy_zero()+n; } //! return symmetry copy near the specified coordinate Coord_frac symmetry_copy_near(const Spacegroup& spgr, const Cell& cell, const Coord_frac& n) const; String format() const; //!< return formatted String representation friend inline Coord_frac operator -(const Coord_frac& u1) { return Coord_frac( -u1.u(), -u1.v(), -u1.w() ); } friend inline Coord_frac operator +(const Coord_frac& u1, const Coord_frac& u2) { return Coord_frac( u1.u()+u2.u(), u1.v()+u2.v(), u1.w()+u2.w() ); } friend inline Coord_frac operator -(const Coord_frac& u1, const Coord_frac& u2) { return Coord_frac( u1.u()-u2.u(), u1.v()-u2.v(), u1.w()-u2.w() ); } friend inline Coord_frac operator *(const ftype& s, const Coord_frac& u1) { return Coord_frac( s*u1.u(), s*u1.v(), s*u1.w() ); } friend inline Coord_frac operator *(const RTop_frac& op, const Coord_frac& x1) { return Coord_frac( op.rot() * x1 + op.trn() ); } }; //! map coordinate: this is like Coord_grid, but non-integer class Coord_map : public Vec3<> { public: inline Coord_map() {} //!< null constructor //! constructor: copy/convert inline explicit Coord_map( const Vec3<>& v ) : Vec3<>( v ) {} //! constructor: from Coord_grid inline explicit Coord_map( const Coord_grid& c ) : Vec3<>( ftype(c[0]), ftype(c[1]), ftype(c[2]) ) {} //! constructor: from u,v,w inline Coord_map( const ftype& u, const ftype& v, const ftype& w ) : Vec3<>( u, v, w ) {} //! grid-fractional coordinate conversion inline Coord_frac coord_frac( const Grid& g ) const; //! return integer Coord_grid nearest this coordinate inline Coord_grid coord_grid() const { return Coord_grid( Util::intr((*this)[0]), Util::intr((*this)[1]), Util::intr((*this)[2]) ); } //! return integer Coord_grid below this coordinate inline Coord_grid floor() const { return Coord_grid( Util::intf((*this)[0]), Util::intf((*this)[1]), Util::intf((*this)[2]) ); } //! return integer Coord_grid above this coordinate inline Coord_grid ceil() const { return Coord_grid( Util::intc((*this)[0]), Util::intc((*this)[1]), Util::intc((*this)[2]) ); } inline const ftype& u() const { return (*this)[0]; } //!< get u inline const ftype& v() const { return (*this)[1]; } //!< get v inline const ftype& w() const { return (*this)[2]; } //!< get w String format() const; //!< return formatted String representation friend inline Coord_map operator -(const Coord_map& u1) { return Coord_map( -u1.u(), -u1.v(), -u1.w() ); } friend inline Coord_map operator +(const Coord_map& u1, const Coord_map& u2) { return Coord_map( u1.u()+u2.u(), u1.v()+u2.v(), u1.w()+u2.w() ); } friend inline Coord_map operator -(const Coord_map& u1, const Coord_map& u2) { return Coord_map( u1.u()-u2.u(), u1.v()-u2.v(), u1.w()-u2.w() ); } friend inline Coord_map operator *(const ftype& s, const Coord_map& u1) { return Coord_map( s*u1.u(), s*u1.v(), s*u1.w() ); } }; //! Anisotropic orthogonal atomic displacement parameters /*! These are defined on orthogonal atomic coordinates in A-2, i.e. they are anisotropic U values. */ class U_aniso_orth : public Mat33sym<> { public: //! null constructor inline U_aniso_orth() {}; //! constructor: from Mat33sym inline explicit U_aniso_orth( const Mat33sym<>& m ) : Mat33sym<>(m) {} //! constructor: from isotropic U inline explicit U_aniso_orth( const ftype& u ) : Mat33sym<>( u, u, u, 0.0, 0.0, 0.0 ) {} //! constructor: from Uij U_aniso_orth( const ftype& u11, const ftype& u22, const ftype& u33, const ftype& u12, const ftype& u13, const ftype& u23 ) : Mat33sym<>( u11, u22, u33, u12, u13, u23 ) {} //! return nearest isotropic U ftype u_iso() const; //! orthogonal-fractional conversion U_aniso_frac u_aniso_frac( const Cell& cell ) const; //! return transformed U_aniso U_aniso_orth transform( const RTop_orth& op ) const; friend U_aniso_orth operator +(const U_aniso_orth& u1, const U_aniso_orth& u2) { return U_aniso_orth( u1.mat00()+u2.mat00(), u1.mat11()+u2.mat11(), u1.mat22()+u2.mat22(), u1.mat01()+u2.mat01(), u1.mat02()+u2.mat02(), u1.mat12()+u2.mat12() ); } friend U_aniso_orth operator -(const U_aniso_orth& u) { return U_aniso_orth( -u.mat00(), -u.mat11(), -u.mat22(), -u.mat01(), -u.mat02(), -u.mat12() ); } friend U_aniso_orth operator *(const ftype& s, const U_aniso_orth& u) { return U_aniso_orth( s*u.mat00(), s*u.mat11(), s*u.mat22(), s*u.mat01(), s*u.mat02(), s*u.mat12() ); } }; //! Anisotropic fractional atomic displacement parameters /*! These are defined on fractional atomic coordinates in A-2, i.e. they are anisotropic U values. */ class U_aniso_frac : public Mat33sym<> { public: //! null constructor inline U_aniso_frac() {}; //! constructor: from Mat33sym inline explicit U_aniso_frac( const Mat33sym<>& m ) : Mat33sym<>(m) {} //! constructor: from Uij U_aniso_frac( const ftype& u11, const ftype& u22, const ftype& u33, const ftype& u12, const ftype& u13, const ftype& u23 ) : Mat33sym<>( u11, u22, u33, u12, u13, u23 ) {} //! fractional-orthogonal conversion U_aniso_orth u_aniso_orth( const Cell& cell ) const; //! return transformed U_aniso U_aniso_frac transform( const RTop_frac& op ) const; friend U_aniso_frac operator +(const U_aniso_frac& u1, const U_aniso_frac& u2) { return U_aniso_frac( u1.mat00()+u2.mat00(), u1.mat11()+u2.mat11(), u1.mat22()+u2.mat22(), u1.mat01()+u2.mat01(), u1.mat02()+u2.mat02(), u1.mat12()+u2.mat12() ); } friend U_aniso_frac operator -(const U_aniso_frac& u) { return U_aniso_frac( -u.mat00(), -u.mat11(), -u.mat22(), -u.mat01(), -u.mat02(), -u.mat12() ); } friend U_aniso_frac operator *(const ftype& s, const U_aniso_frac& u) { return U_aniso_frac( s*u.mat00(), s*u.mat11(), s*u.mat22(), s*u.mat01(), s*u.mat02(), s*u.mat12() ); } }; //! generic grid /*! This holds the dimensions of a 3D array, indexed from 0 along each dimension. */ class Grid : public Vec3 { public: inline Grid() {} //!< null constructor inline Grid( const int& nu, const int& nv, const int& nw ) : Vec3( nu, nv, nw ) {} //!< constructor: from nu,nv,nw inline const int& nu() const { return (*this)[0]; } //!< get nu inline const int& nv() const { return (*this)[1]; } //!< get nv inline const int& nw() const { return (*this)[2]; } //!< get nw //! return size of grid array inline int size() const { return nu()*nv()*nw(); } //! determine if a point is in the grid inline bool in_grid( Coord_grid g ) const { return (g.u() >= 0 && g.u() < nu() && g.v() >= 0 && g.v() < nv() && g.w() >= 0 && g.w() < nw()); } //! grid indexing operator inline int index( const Coord_grid& c ) const { return c.index(*this); } //! grid deindexing operator inline Coord_grid deindex( const int& index ) const { return Coord_grid( *this, index ); } String format() const; //!< return formatted String representation void debug() const; }; //! Grid sampling of a unit cell /*! This class represents the grid sampling of a unit cell. It is otherwise identical to its parent, clipper::Grid_cell, but has an additional constructor which takes a spacegroup, cell and resolution and produces an appropriate grid obeying all of the symmetry constraints, and using efficient factors for the calculation of FFTs. \note The following methods are inherited from Grid and Grid_cell but are documented here for convenience: nu(), nv(), nw(), size(), index(), deindex(), format(), coord_frac(), coord_grid(), to_unit(). */ class Grid_sampling : public Grid { public: //! null constructor inline Grid_sampling() : Grid(Grid(0,0,0)) {} //! constructor: from nu, nv, nw inline Grid_sampling( const int& nu, const int& nv, const int& nw ) : Grid( nu, nv, nw ) {} //! constructor: from Spacegroup, Cell, Resolution, Shannon rate Grid_sampling( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resol, const ftype rate = 1.5 ); //! initialiser: from Spacegroup, Cell, Resolution, Shannon rate void init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resol, const ftype rate = 1.5 ); //! return matrix which converts grid to fractional coordinates Mat33<> matrix_grid_frac() const; //! return matrix which converts fractional to grid coordinates Mat33<> matrix_frac_grid() const; //! test if object has been initialised bool is_null() const; // inherited functions listed for documentation purposes //-- const int& nu() const; //-- const int& nv() const; //-- const int& nw() const; //-- int size() const; //-- int index( const Coord_grid& c ) const; //-- Coord_grid deindex( const int& index ) const; //-- const String format() const; }; //! HKL sampling of reciprocal space /*! The HKL_sampling class uniquely describes a P0 reflection list bounded by some resolution limit in reciprocal space. It is described in terms of large integers, and so immune from rounding errors once the object is constructed. */ class HKL_sampling { public: //! null constructor HKL_sampling(); //!< Null constructor //! constructor: takes parameters of normal or inverse cell HKL_sampling( const Cell& cell, const Resolution& resolution ); //! return limiting values of H, K, L HKL hkl_limit() const; //! return approximate resolution given cell Resolution resolution( const Cell& cell ) const; //! test if a reflection is within the resolution limit inline bool in_resolution( const HKL& h ) const { return ( m00*itype64(h.h()*h.h()) + m11*itype64(h.k()*h.k()) + m22*itype64(h.l()*h.l()) + m01*itype64(h.h()*h.k()) + m02*itype64(h.h()*h.l()) + m12*itype64(h.k()*h.l()) ) <= ( sqrt_limit_value*sqrt_limit_value ); } //! test if object has been initialised bool is_null() const; String format() const; //!< return formatted String representation friend inline int operator == (const HKL_sampling& h1, const HKL_sampling& h2) { return ( h1.m00==h2.m00 && h1.m11==h2.m11 && h1.m22==h2.m22 && h1.m01==h2.m01 && h1.m02==h2.m02 && h1.m12==h2.m12 ); } private: static itype64 sqrt_limit_value; itype64 m00, m11, m22, m01, m02, m12; }; //! Grid range class: defines array limits for a grid /*! This class is used for describing 3D grids covering an arbitrary part of the 3D space, i.e. which do not start from (0,0,0). */ class Grid_range : public Grid { public: //! null constructor inline Grid_range() {} //! constructor: takes grid limits Grid_range( const Coord_grid& min, const Coord_grid& max ); //! constructor: takes cell grid and fractional limits Grid_range( const Grid& grid, const Coord_frac& min, const Coord_frac& max ); //! constructor: make grid to hold a sphere from cell, grid, radius Grid_range( const Cell& cell, const Grid& grid, const ftype& radius ); //! access grid limits const Coord_grid& min() const { return min_; } //! access grid limits const Coord_grid& max() const { return max_; } //! border: increase grid to include given border void add_border( const int b ); //! determine if a point is in the grid bool in_grid( Coord_grid g ) const { return (g.u() >= min_.u() && g.u() <= max_.u() && g.v() >= min_.v() && g.v() <= max_.v() && g.w() >= min_.w() && g.w() <= max_.w()); } //! grid indexing operator int index( const Coord_grid& c ) const { return (c - min_).index(*this); } //! grid deindexing operator Coord_grid deindex( const int& index ) const { return Coord_grid( *this, index ) + min_; } private: Coord_grid min_, max_; }; //! Obsolete form for Grid_range typedef Grid_range Grid_map; //! Atom class /*! This class defines a minimal atom object providing only those properties required for an electron density calculation. A template constructor allows it to be constructed from any other object with appropriate properties. */ class Atom { public: //! null constructor Atom() {} //! Constructor: from atom-like object template Atom( const T& atom ) : element_(atom.element()), coord_orth_(atom.coord_orth()), u_aniso_orth_(atom.u_aniso_orth()) , occupancy_(atom.occupancy()), u_iso_(atom.u_iso()){} //! get atom element name: e.g. "C", "N", "Zn2+" const String& element() const { return element_; } //! get atom orthogonal (Angstrom) coordinate const Coord_orth& coord_orth() const { return coord_orth_; } //! get atom occupancy const ftype& occupancy() const { return occupancy_; } //! get atom orthogonal isotropic U value const ftype& u_iso() const { return u_iso_; } //! get atom orthogonal anisotropic U value const U_aniso_orth& u_aniso_orth() const { return u_aniso_orth_; } void set_element( const String& s ); //!< set element void set_coord_orth( const Coord_orth& s ); //!< set coord_orth void set_occupancy( const ftype& s ); //!< set occupancy void set_u_iso( const ftype& s ); //!< set u_iso void set_u_aniso_orth( const U_aniso_orth& s ); //!< set u_aniso //! apply a rotation-translation operator (RTop) to the atom void transform( const RTop_orth rt ); //! test for null atom: atom is null is coord is null bool is_null() const { return coord_orth_.is_null(); } //! return null atom static Atom null(); private: String element_; Coord_orth coord_orth_; U_aniso_orth u_aniso_orth_; ftype occupancy_, u_iso_; }; //! Atom list class /*! This class defines a minimal atom list object providing only those properties required for an electron density calculation. It is a trivial derivation from std::vector. In addition a template constructor allows it to be constructed from any other object with appropriate properties. */ class Atom_list : public std::vector { public: //! null constructor Atom_list() {} //! constructor: from std::vector Atom_list( const std::vector& list ) : std::vector( list ) {} //! Constructor: from vector-like list of atom-like objects template Atom_list( const T& list ) { for ( int i = 0; i < list.size(); i++ ) push_back( Atom( list[i] ) ); } }; // some template function definitions /*! Construct the operator which relates one atom-list like object onto another. The lists must be the same size, and have the following properties: - a size() method. - a [int] operator, with int ranging from 0 to size()-1. - the object returned by the [] operator must have a coord_orth() method. Suitable objects include a vector of Atom, or an Atom_list. */ template RTop_orth::RTop_orth( const T& src, const T& tgt ) { std::vector vsrc( src.size() ); std::vector vtgt( tgt.size() ); for ( int i = 0; i < src.size(); i++ ) vsrc[i] = src[i].coord_orth(); for ( int i = 0; i < tgt.size(); i++ ) vtgt[i] = tgt[i].coord_orth(); (*this) = RTop_orth( vsrc, vtgt ); } // some inline function definitions /*! Requires integer->ftype->integer transformation. \param op The symmetry operator \return The transformed coordinate */ HKL HKL::transform( const Symop& op ) const { return Coord_reci_frac(*this).transform(op).hkl(); } /*! Optimal version. \param op The symmetry operator \return The transformed coordinate */ HKL HKL::transform( const Isymop& op ) const { return op*(*this); } /*! Get the symmetry phase shift incurred when transforming a reflection by this operator. \param hkl The reflection HKL to transform. \return The phase shift. */ ftype HKL::sym_phase_shift( const Symop& op ) const { return -Util::twopi()*( Coord_reci_frac(*this) * op.trn() ); } /*! The grid coordinate is incremented efficiently in a manner which is exaclty equivalent to increasing index() by 1 in a zero based grid. \param g The grid with which this increment is synchronised. */ const Coord_grid& Coord_grid::next( const Grid& g ) { w()++; if ( w() >= g.nw() ) { w() = 0; v()++; if ( v() >= g.nv() ) { v() = 0; u()++; } } return *this; } /*! The grid coordinate is incremented efficiently in a manner which is exaclty equivalent to increasing index() by 1 in a non-zero based grid. \param g The grid with which this increment is synchronised. */ const Coord_grid& Coord_grid::next( const Grid_range& g ) { w()++; if ( w() > g.max().w() ) { w() = g.min().w(); v()++; if ( v() > g.max().v() ) { v() = g.min().v(); u()++; } } return *this; } /*! Test whether this coordinate has been incremented using next() beyond the end of the specified zero based grid. \param g The grid concerned. */ bool Coord_grid::last( const Grid& g ) const { return ( u() >= g.nu() ); } /*! Test whether this coordinate has been incremented using next() beyond the end of the specified non-zero based grid. \param g The grid concerned. */ bool Coord_grid::last( const Grid_range& g ) const { return ( u() > g.max().u() ); } /*! Return the index in a 1-d array corresponding to this coordinate for a zero based grid. \param g The grid concerned. \return The corresponding index. */ int Coord_grid::index( const Grid& g ) const { return ( u()*g.nv() + v() )*g.nw() + w(); } /*! Return the coordinate corresponding to a given index in a zero based grid. \param g The grid concerned. \return The corresponding coordinate. */ void Coord_grid::deindex( const Grid& g, const int& index ) { u() = index/(g.nv()*g.nw()); v() = (index/g.nw()) % g.nv(); w() = (index) % g.nw(); } /*! \param g The grid concerned \return The transformed coordinate. */ Coord_grid Coord_grid::unit( const Grid_sampling& g ) const { return Coord_grid( Util::mod(u(), g.nu()), Util::mod(v(), g.nv()), Util::mod(w(), g.nw()) ); } /*! \return The non-integer coordinate. */ Coord_map Coord_grid::coord_map() const { return Coord_map( *this ); } /*! Fractional coordinate is not normalised onto range 0..1 \param g The grid concerned \return The fractional coordinate */ Coord_frac Coord_grid::coord_frac( const Grid_sampling& g ) const { return Coord_frac( ftype(u())/ftype(g.nu()), ftype(v())/ftype(g.nv()), ftype(w())/ftype(g.nw()) ); } /*! \note Normally you would get a value through clipper::HKL_info, unless you specifically want a value for a different cell. */ ftype HKL::invresolsq( const Cell& cell ) const { return cell.metric_reci().lengthsq( Coord_reci_frac( *this ) ); } /*! \return The non-integer coordinate. */ Coord_reci_frac HKL::coord_reci_frac() const { return Coord_reci_frac( *this ); } /*! \param cell The cell concerned \return The transformed coordinate. */ Coord_reci_orth HKL::coord_reci_orth( const Cell& cell ) const { return coord_reci_frac().coord_reci_orth( cell ); } /*! \return The inverse resolution squared. */ ftype Coord_reci_orth::invresolsq() const { return xs()*xs() + ys()*ys() + zs()*zs(); } /*! \param cell The cell concerned \return The transformed coordinate. */ Coord_reci_frac Coord_reci_orth::coord_reci_frac( const Cell& cell ) const { return Coord_reci_frac( (*this) * cell.matrix_orth() ); } /*! \param cell The cell concerned \return The inverse resolution squared. */ ftype Coord_reci_frac::invresolsq( const Cell& cell ) const { return cell.metric_reci().lengthsq( *this ); } /*! \param cell The cell concerned \return The transformed coordinate. */ Coord_reci_orth Coord_reci_frac::coord_reci_orth( const Cell& cell ) const { return Coord_reci_orth( (*this) * cell.matrix_frac() ); } /*! \return The squared length in Angstroms squared */ ftype Coord_orth::lengthsq() const { return x()*x()+y()*y()+z()*z(); } /*! \param cell The cell concerned \return The transformed coordinate. */ Coord_frac Coord_orth::coord_frac( const Cell& cell ) const { return Coord_frac( cell.matrix_frac() * (*this) ); } /*! \return The squared length in Angstroms squared */ ftype Coord_frac::lengthsq( const Cell& cell ) const { return cell.metric_real().lengthsq( *this ); } /*! \param cell The cell concerned \return The transformed coordinate. */ Coord_orth Coord_frac::coord_orth( const Cell& cell ) const { return Coord_orth( cell.matrix_orth() * (*this) ); } /*! \param g The grid concerned \return The transformed coordinate. */ Coord_map Coord_frac::coord_map( const Grid& g ) const { return Coord_map( u()*ftype(g.nu()), v()*ftype(g.nv()), w()*ftype(g.nw()) ); } /*! \param g The grid concerned \return The transformed coordinate. */ Coord_grid Coord_frac::coord_grid( const Grid& g ) const { return Coord_grid( Util::intr(u()*ftype(g.nu())), Util::intr(v()*ftype(g.nv())), Util::intr(w()*ftype(g.nw())) ); } /*! \param g The grid concerned \return The transformed coordinate. */ Coord_frac Coord_map::coord_frac( const Grid& g ) const { return Coord_frac( u()/ftype(g.nu()), v()/ftype(g.nv()), w()/ftype(g.nw()) ); } } // namespace clipper #endif clipper/clipper/core/derivs.cpp000644 000765 000000 00000004414 11766652736 017015 0ustar00ccbwheel000000 000000 /* derivs.cpp: fundamental data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "derivs.h" namespace clipper { } // namespace clipper clipper/clipper/core/derivs.h000644 000765 000000 00000023124 11766652736 016461 0ustar00ccbwheel000000 000000 /*! \file lib/derivs.h Fundamental types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_DERIVS #define CLIPPER_DERIVS #include "coords.h" namespace clipper { template class Grad_orth; template class Grad_frac; template class Grad_map; template class Curv_orth; template class Curv_frac; template class Curv_map; //! orthogonal (Angstom) gradient, with respect to orthogonal x,y,z template class Grad_orth : public Vec3 { public: Grad_orth() {} //!< null constructor explicit Grad_orth( const Vec3& v ) : Vec3( v ) {} //!< constructor: copy/convert Grad_orth( const T& dx, const T& dy, const T& dz ) : Vec3( dx, dy, dz ) {} //!< constructor: from d/dx,d/dy,d/dz const T& dx() const { return (*this)[0]; } //!< get d/dx const T& dy() const { return (*this)[1]; } //!< get d/dy const T& dz() const { return (*this)[2]; } //!< get d/dz //! orthogonal-fractional derivative conversion Grad_frac grad_frac( const Cell& cell ) const; String format() const; //!< return formatted String representation }; //! fractional (cell) gradient, with respect to fractional u,v,w template class Grad_frac : public Vec3 { public: Grad_frac() {} //!< null constructor explicit Grad_frac( const Vec3& v ) : Vec3( v ) {} //!< constructor: copy/convert Grad_frac( const T& du, const T& dv, const T& dw ) : Vec3( du, dv, dw ) {} //!< constructor: from d/du,d/dv,d/dw const T& du() const { return (*this)[0]; } //!< get d/du const T& dv() const { return (*this)[1]; } //!< get d/dv const T& dw() const { return (*this)[2]; } //!< get d/dw //! fractional-orthogonal derivative conversion Grad_orth grad_orth( const Cell& cell ) const; //! fractional-grid derivative conversion Grad_map grad_map( const Grid& g ) const; String format() const; //!< return formatted String representation }; //! map coordinate gradient, with respect to grid u,v,w template class Grad_map : public Vec3 { public: Grad_map() {} //!< null constructor explicit Grad_map( const Vec3& v ) : Vec3( v ) {} //!< constructor: copy/convert Grad_map( const T& du, const T& dv, const T& dw ) : Vec3( du, dv, dw ) {} //!< constructor: from d/du,d/dv,d/dw const T& du() const { return (*this)[0]; } //!< get d/du const T& dv() const { return (*this)[1]; } //!< get d/dv const T& dw() const { return (*this)[2]; } //!< get d/dw //! grid-fractional derivative conversion Grad_frac grad_frac( const Grid& g ) const; String format() const; //!< return formatted String representation }; //! orthogonal (Angstom) curvatures, with respect to orthogonal x,y,z template class Curv_orth : public Mat33 { public: Curv_orth() {} //!< null constructor explicit Curv_orth( const Mat33& m ) : Mat33( m ) {} //!< constructor: copy/convert //! orthogonal-fractional derivative conversion Curv_frac curv_frac( const Cell& cell ) const; }; //! fractional (cell) curvatures, with respect to fractional u,v,w template class Curv_frac : public Mat33 { public: Curv_frac() {} //!< null constructor explicit Curv_frac( const Mat33& m ) : Mat33( m ) {} //!< constructor: copy/convert //! fractional-orthogonal derivative conversion Curv_orth curv_orth( const Cell& cell ) const; //! fractional-grid derivative conversion Curv_map curv_map( const Grid& g ) const; }; //! map coordinate curvatures, with respect to grid u,v,w template class Curv_map : public Mat33 { public: Curv_map() {} //!< null constructor explicit Curv_map( const Mat33& m ) : Mat33( m ) {} //!< constructor: copy/convert //! grid-fractional derivative conversion Curv_frac curv_frac( const Grid& g ) const; }; // template implementations /*! The result is an RT operator. This is a redudent representation, but is handy for assembling compound operators. \return The operator */ /*! \return The formatted text string */ template String Grad_orth::format() const { return "d/dx,d/dy,d/dz = ("+String(dx())+","+String(dy())+","+String(dz())+")"; } /*! \param cell The cell concerned \return The transformed derivative. */ template inline Grad_frac Grad_orth::grad_frac( const Cell& cell ) const { return Grad_frac( (*this) * Mat33( cell.matrix_orth() ) ); } /*! \return The formatted text string */ template String Grad_frac::format() const { return "d/du,d/dv,d/dw = ("+String(du())+","+String(dv())+","+String(dw())+")"; } /*! \param cell The cell concerned \return The transformed derivative. */ template inline Grad_orth Grad_frac::grad_orth( const Cell& cell ) const { return Grad_orth( (*this) * Mat33( cell.matrix_frac() ) ); } /*! \param g The grid concerned \return The transformed derivative. */ template inline Grad_map Grad_frac::grad_map( const Grid& g ) const { return Grad_map( du()/g.nu(), dv()/g.nv(), dw()/g.nw() ); } /*! \return The formatted text string */ template String Grad_map::format() const { return "d/du,d/dv,d/dw = ("+String(du())+","+String(dv())+","+String(dw())+")"; } /*! \param g The grid concerned \return The transformed derivative. */ template inline Grad_frac Grad_map::grad_frac( const Grid& g ) const { return Grad_frac( du()*g.nu(), dv()*g.nv(), dw()*g.nw() ); } /*! \param cell The cell concerned \return The transformed derivative. */ template Curv_frac Curv_orth::curv_frac( const Cell& cell ) const { Mat33 m( cell.matrix_orth() ); return Curv_frac( m.transpose() * (*this) * m ); } /*! \param cell The cell concerned \return The transformed derivative. */ template Curv_orth Curv_frac::curv_orth( const Cell& cell ) const { Mat33 m( cell.matrix_frac() ); return Curv_orth( m.transpose() * (*this) * m ); } /*! \param g The grid concerned \return The transformed derivative. */ template Curv_map Curv_frac::curv_map( const Grid& g ) const { Curv_map c; c(0,0) = (*this)(0,0) / T(g.nu()*g.nu()); c(0,1) = (*this)(0,1) / T(g.nu()*g.nv()); c(0,2) = (*this)(0,2) / T(g.nu()*g.nw()); c(1,0) = (*this)(1,0) / T(g.nv()*g.nu()); c(1,1) = (*this)(1,1) / T(g.nv()*g.nv()); c(1,2) = (*this)(1,2) / T(g.nv()*g.nw()); c(2,0) = (*this)(2,0) / T(g.nw()*g.nu()); c(2,1) = (*this)(2,1) / T(g.nw()*g.nv()); c(2,2) = (*this)(2,2) / T(g.nw()*g.nw()); return c; } /*! \param g The grid concerned \return The transformed derivative. */ template Curv_frac Curv_map::curv_frac( const Grid& g ) const { Curv_frac c; c(0,0) = (*this)(0,0) * T(g.nu()*g.nu()); c(0,1) = (*this)(0,1) * T(g.nu()*g.nv()); c(0,2) = (*this)(0,2) * T(g.nu()*g.nw()); c(1,0) = (*this)(1,0) * T(g.nv()*g.nu()); c(1,1) = (*this)(1,1) * T(g.nv()*g.nv()); c(1,2) = (*this)(1,2) * T(g.nv()*g.nw()); c(2,0) = (*this)(2,0) * T(g.nw()*g.nu()); c(2,1) = (*this)(2,1) * T(g.nw()*g.nv()); c(2,2) = (*this)(2,2) * T(g.nw()*g.nw()); return c; } } // namespace clipper #endif clipper/clipper/core/fftmap.cpp000644 000765 000000 00000040763 12057357010 016762 0ustar00ccbwheel000000 000000 /* fftmap.cpp: implementation file for P1 fft map */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "fftmap.h" #include "hkl_datatypes.h" #include #ifdef FFTW2_PREFIX_S # include #else # include #endif // compile-time check if fftw above is really single-precision static float* dummy = (fftw_real*) NULL; namespace clipper { Message_fatal message_fftmap_get_real_space_error( "FFTmap: get_real_data in reciprocal space" ); Message_fatal message_fftmap_set_real_space_error( "FFTmap: set_real_data in reciprocal space" ); Message_fatal message_fftmap_get_reci_space_error( "FFTmap: get_recip_data in real space" ); Message_fatal message_fftmap_set_reci_space_error( "FFTmap: set_recip_data in real space" ); Message_ctor message_ctor_fftmap( " [FFTmap: constructed]" ); FFTmap_base::FFTtype FFTmap_p1::default_type_ = FFTmap_base::Estimate; Mutex FFTmap_base::mutex = Mutex(); /*! For later initialisation: see init() */ FFTmap_p1::FFTmap_p1() {} /*! Construct an FFTmap_p1 for a given spacegroup, cell, and grid. The map values are initialised to zero. The FFTmap_p1 is initially in neither real nor reciprocal spce, however as soon as one of the 'set' methods is called, it will be defined as in either real or reciprocal space until the next fft. \param grid_sam The grid sampling of the unit cell. \param type Can be FFTmap_p1::Measure, FFTmap_p1::Estimate. Measure performs slow precalculation (first time only) to get faster FFT. */ FFTmap_p1::FFTmap_p1( const Grid_sampling& grid_sam, const FFTtype type ) { init( grid_sam, type ); } /*! Initialise an FFTmap_p1 for a given spacegroup, cell, and grid. The map values are initialised to zero. The FFTmap_p1 is initially in neither real nor reciprocal spce, however as soon as one of the 'set' methods is called, it will be defined as in either real or reciprocal space until the next fft. \param grid_sam The grid sampling of the unit cell. \param type Can be FFTmap_p1::Measure, FFTmap_p1::Estimate. Measure performs slow precalculation (first time only) to get faster FFT. */ void FFTmap_p1::init( const Grid_sampling& grid_sam, const FFTtype type ) { grid_sam_ = grid_sam; type_ = type; if ( type_ == Default ) type_ = default_type(); // to start out with, we don't know which space we are in mode = NONE; // allocate data grid_reci_ = Grid( grid_sam_.nu(), grid_sam_.nv(), grid_sam_.nw()/2+1 ); grid_real_ = Grid( grid_reci_.nu(), grid_reci_.nv(), grid_reci_.nw()*2 ); grid_half_ = Grid( grid_sam_.nu()/2, grid_sam_.nv()/2, grid_sam_.nw()/2 ); datavec.resize( grid_real_.size(), 0.0 ); // set pointers to data data_r = &datavec[0]; data_c = (std::complex*)data_r; } /*! Reset the space and zero all the data, if necessary. */ void FFTmap_p1::reset() { mode = NONE; std::vector::iterator i; for ( i = datavec.begin(); i != datavec.end(); i++ ) *i = 0.0; } /*! \fn const Grid_sampling& FFTmap_p1::grid_real() const \return The grid sampling of the real space grid. */ /*! \fn const Grid& FFTmap_p1::grid_reci() const The reciprocal grid is half-length, plus one section, in the w direction. The remainder of the grid may be generated by Hermitian symmetry. When accessing data with reci_data, the coordinate should always be in this grid. Some points in this grid are redundent, see FFTmap_p1::uniq_reci(). \return The reciprocal grid. */ /*! \fn bool FFTmap_p1::uniq_reci( const Coord_grid& c ) const The w=0 and w=nw/2 sections contain some duplicated points related by a cetre of symmetry. On of these is considered to be significant, and the other redundent. This function returns 'true' for the significant point. \note For some calculations it may be quicker to set the whole grid than call this function for every coordinate. \param c The coordinate to test. Must be in grid_reci(). \return true if the coordinate is for a significant point. */ /*! The data is transformed from recirocal to real space. If the FFTmap_p1 is already in real space, no action is taken. \param Scale factor to apply (normally 1/cell_volume). */ void FFTmap_p1::fft_h_to_x( const ftype& scale ) { if ( mode == REAL ) return; // scale ffttype s = ffttype( scale ); int n = grid_reci_.size(); for ( int i = 0; i < n; i++ ) data_c[i] = std::conj( s * data_c[i] ); // fft int flags = ( type_ == Measure ) ? ( FFTW_IN_PLACE | FFTW_USE_WISDOM | FFTW_MEASURE ) : ( FFTW_IN_PLACE | FFTW_USE_WISDOM | FFTW_ESTIMATE ); mutex.lock(); fftwnd_plan plan = rfftw3d_create_plan( grid_sam_.nu(), grid_sam_.nv(), grid_sam_.nw(), FFTW_COMPLEX_TO_REAL, flags ); mutex.unlock(); rfftwnd_one_complex_to_real(plan, (fftw_complex*)data_c, NULL); mutex.lock(); rfftwnd_destroy_plan(plan); mutex.unlock(); // done mode = REAL; } /*! The data is transformed from real to recirocal space. If the FFTmap_p1 is already in reciproal space, no action is taken. \param Scale factor to apply (in addition to 1/N_grid factor) (normally cell_volume). */ void FFTmap_p1::fft_x_to_h( const ftype& scale ) { if ( mode == RECI ) return; // fft int flags = ( type_ == Measure ) ? ( FFTW_IN_PLACE | FFTW_USE_WISDOM | FFTW_MEASURE ) : ( FFTW_IN_PLACE | FFTW_USE_WISDOM | FFTW_ESTIMATE ); mutex.lock(); fftwnd_plan plan = rfftw3d_create_plan( grid_sam_.nu(), grid_sam_.nv(), grid_sam_.nw(), FFTW_REAL_TO_COMPLEX, flags ); mutex.unlock(); rfftwnd_one_real_to_complex(plan, (fftw_real*)data_r, NULL); mutex.lock(); rfftwnd_destroy_plan(plan); mutex.unlock(); // scale ffttype s = ffttype( scale ) / grid_sam_.size(); int n = grid_reci_.size(); for ( int i = 0; i < n; i++ ) data_c[i] = std::conj( s * data_c[i] ); // done mode = RECI; } /*! This form returns the data for an HKL. The HKL is converted into a grid reference, and the data, or if necessary the conjugate of the opposite, is returned. \param hkl The HKL of the data. */ std::complex FFTmap_p1::get_hkl( const HKL& hkl ) const { Coord_grid c = Coord_grid( hkl ).unit( grid_sam_ ); if ( c.w() < grid_reci_.nw() ) return cplx_data(c); else return std::conj( cplx_data( Coord_grid( (grid_sam_.nu()-c.u())%grid_sam_.nu(), (grid_sam_.nv()-c.v())%grid_sam_.nv(), (grid_sam_.nw()-c.w())%grid_sam_.nw() ) ) ); } /*! This form returns the data for an HKL. The HKL is converted into a grid reference, and the data, and if necessary the conjugate of the opposite, is set. \param hkl The HKL of the data. */ void FFTmap_p1::set_hkl( const HKL& hkl, const std::complex& f ) { Coord_grid c; c = Coord_grid( hkl ).unit( grid_sam_ ); if ( c.w() < grid_reci_.nw() ) cplx_data(c) = f; c = Coord_grid( -hkl ).unit( grid_sam_ ); if ( c.w() < grid_reci_.nw() ) cplx_data(c) = std::conj(f); } void FFTmap_p1::debug() const { Coord_grid c; int i, j, k; i = j = k = 0; for ( c.u() = 0; c.u() < grid_sam_.nu(); c.u()++ ) for ( c.v() = 0; c.v() < grid_sam_.nv(); c.v()++ ) for ( c.w() = 0; c.w() < grid_sam_.nw(); c.w()++ ) { if ( uniq_reci( c ) && uniq_reci( (-c).unit(grid_sam_) ) ) i++; if ( uniq_reci( c ) ) j++; k++; } std::cout << "FFTmap_p1 debug: " << i << "\t" << j << "\t" << k << "\n"; grid_sam_.debug(); for ( int i = 0; i < datavec.size(); i++ ) std::cout << i << " " << datavec[i] << "\n"; } const FFTmap_p1& FFTmap_p1::copy( const FFTmap_p1& other ) { mode = other.mode; type_ = other.type_; grid_sam_ = other.grid_sam_; grid_reci_ = other.grid_reci_; grid_real_ = other.grid_real_; grid_half_ = other.grid_half_; req_kl = other.req_kl; req_uv = other.req_uv; req_l = other.req_l; req_u = other.req_u; datavec = other.datavec; data_r = &datavec[0]; data_c = (std::complex*)data_r; return *this; } /*! For later initialisation: see init() */ FFTmap::FFTmap() { Message::message( message_ctor_fftmap ); } /*! Construct an FFTmap for a given spacegroup, cell, and grid. The map values are initialised to zero. The FFTmap is initially in neither real nor reciprocal spce, however as soon as one of the 'set' methods is called, it will be defined as in either real or reciprocal space until the next fft. \param spacegroup The spacegroup. \param cell The cell, used for scaling. \param grid_sam The grid sampling of the unit cell. \param precalc Perform slow precalculation to get faster FFT. (default: no) */ FFTmap::FFTmap( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling grid_sam, const FFTtype type ) { Message::message( message_ctor_fftmap ); init( spacegroup, cell, grid_sam, type ); } /*! Initialise an FFTmap for a given spacegroup, cell, and grid. The map values are initialised to zero. The FFTmap is initially in neither real nor reciprocal spce, however as soon as one of the 'set' methods is called, it will be defined as in either real or reciprocal space until the next fft. \param spacegroup The spacegroup. \param cell The cell, used for scaling. \param grid_sam The grid sampling of the unit cell. \param precalc Perform slow precalculation to get faster FFT. This adds a penalty of about 4s on Linux for the first FFT of any grid and direction. Subsequent FFTs will be faster. Set to true for programs which will use many FFTs. default: false.*/ void FFTmap::init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling grid_sam, const FFTtype type ) { FFTmap_p1::init( grid_sam, type ); spacegroup_ = spacegroup; cell_ = cell; // Create the intergised symops (assumes legal grid) isymop.resize( spacegroup.num_symops() ); for ( int sym = 0; sym < spacegroup.num_symops(); sym++ ) isymop[sym] = Isymop( spacegroup.symop(sym), grid_sam ); } /*! Reset the space and zero all the data, if necessary. */ void FFTmap::reset() { mode = NONE; std::vector::iterator i; for ( i = datavec.begin(); i != datavec.end(); i++ ) *i = 0.0; } /*! The data is transformed from recirocal to real space. A scale factor of 1/v (where v is the cell volume) is applied. If the FFTmap is already in real space, no action is taken. */ void FFTmap::fft_h_to_x() { if ( mode != RECI ) return; FFTmap_p1::fft_h_to_x( 1.0/cell().volume() ); } /*! The data is transformed from real to recirocal space. A scale factor of v/n (where v is the cell volume and n the number of grid points) is applied. If the FFTmap is already in reciproal space, no action is taken. */ void FFTmap::fft_x_to_h() { if ( mode != REAL ) return; FFTmap_p1::fft_x_to_h( cell().volume() ); } /*! The data value for the given HKL, or the conjugate of its Friedel opposite if required, is returned. The symmetry related copies of the data are ignored. \param rfl The HKL of the data to be returned. \param fphi The value, as a magnitude and phase of type \c ffttype */ template void FFTmap::get_recip_data( const HKL& rfl, datatypes::F_phi& fphi ) const { if ( mode != RECI ) Message::message(message_fftmap_get_reci_space_error); fphi = std::complex( FFTmap_p1::get_hkl( rfl ) ); } /*! The data value for the given HKL, or the conjugate of its Friedel opposite if required, is set. All the symmetry related copies of the data, and any Friedel copies in the zero section, are also set. \param rfl The HKL of the data to be set. \param fphi The value, as a magnitude and phase of type \c ffttype */ template void FFTmap::set_recip_data( const HKL& rfl, const datatypes::F_phi& fphi ) { // check space if ( mode != RECI ) { if ( mode == NONE ) mode = RECI; else Message::message(message_fftmap_set_reci_space_error); } // store all sym copies of reflection // could use the F_phi type to do sym stuff, but this is faster T phi = fphi.phi(); FFTmap_p1::set_hkl( rfl, std::complex( fphi.f() * cos( phi ), fphi.f() * sin( phi ) ) ); for ( int sym = 1; sym < spacegroup_.num_primops(); sym++ ) { phi = fphi.phi() + rfl.sym_phase_shift( spacegroup_.symop(sym) ); FFTmap_p1::set_hkl( rfl.transform( isymop[sym] ), std::complex( fphi.f() * cos( phi ), fphi.f() * sin( phi ) ) ); } } /*! The data value for the given grid coordinate is returned. Symmetry related copies are ignored. \param c The coordinate of the data to be returned. \param datum The value of the data. */ template void FFTmap::get_real_data( const Coord_grid& c, T& datum ) const { if ( mode != REAL ) Message::message(message_fftmap_get_real_space_error); datum = real_data(c.unit(grid_real())); } /*! The data value for the given grid coordinate is set. All the symmetry related copies of the data are also set. \param c The coordinate of the data to be set. \param datum The value of the data. */ template void FFTmap::set_real_data( const Coord_grid& c, const T& datum ) { // check space if ( mode != REAL ) { if ( mode == NONE ) mode = REAL; else Message::message(message_fftmap_set_real_space_error); } // set all sym copies of map value real_data( c.unit(grid_sam_) ) = ffttype( datum ); for ( int sym = 1; sym < isymop.size(); sym++ ) real_data( c.transform(isymop[sym]).unit(grid_sam_) ) = ffttype( datum ); } /*! \fn datatypes::F_phi FFTmap::get_recip_data( const HKL& rfl ) const No error is produced if the space is wrong. \param rfl The HKL of the data to be returned. \return The value, as magnitude and phase of type \c ffttype */ datatypes::F_phi FFTmap::get_recip_data( const HKL& rfl ) const { return datatypes::F_phi( get_hkl(rfl) ); } /*! \fn const ffttype& FFTmap::get_real_data( const Coord_grid& c ) const No error is produced if the space is wrong. \param c The grid coordinate of the data to be returned. \return The value, as type \c ffttype */ // template instantiations template void FFTmap::get_recip_data( const HKL& rfl, datatypes::F_phi& fphi ) const; template void FFTmap::set_recip_data( const HKL& rfl, const datatypes::F_phi& fphi ); template void FFTmap::get_real_data( const Coord_grid& c, ftype32& datum ) const; template void FFTmap::set_real_data( const Coord_grid& c, const ftype32& datum ); template void FFTmap::get_recip_data( const HKL& rfl, datatypes::F_phi& fphi ) const; template void FFTmap::set_recip_data( const HKL& rfl, const datatypes::F_phi& fphi ); template void FFTmap::get_real_data( const Coord_grid& c, ftype64& datum ) const; template void FFTmap::set_real_data( const Coord_grid& c, const ftype64& datum ); } // namespace clipper clipper/clipper/core/fftmap.h000644 000765 000000 00000025341 11766652736 016445 0ustar00ccbwheel000000 000000 /*! \file lib/fftmap.h Header file for P1 fft map */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_FFTMAP #define CLIPPER_FFTMAP #include "coords.h" #include namespace clipper { // fft type typedef float ffttype; // forward definition namespace datatypes { template class F_phi; } // base class for FFT classes class FFTmap_base { public: enum FFTtype { Default, Measure, Estimate }; //!< optimisation options protected: static Mutex mutex; //!< Thread safety }; //! FFTmap_p1: low level P1 map used for calculating FFTs /*! This is a pure real P1 map, with an extra section in reciprocal space to allow generation of the full set of resiprocal space magnitudes. Access is by Coord_grid in both spaces, and indices must be non-negative and in range. The first and last sections along the half-length direction only have half the elements stored, the contents of the other half is ignored. */ class FFTmap_p1 : public FFTmap_base { public: //! Null constructor FFTmap_p1(); //! Copy constructor FFTmap_p1( const FFTmap_p1& other ) { copy(other); } //! Constructor: takes grid FFTmap_p1( const Grid_sampling& grid_sam, const FFTtype type = Default ); //! Assignment operator const FFTmap_p1& operator =(const FFTmap_p1& other) { return copy(other); } //! initialiser: takes grid void init( const Grid_sampling& grid_sam, const FFTtype type = Default ); //! Reset void reset(); //! Return real space grid. const Grid_sampling& grid_real() const { return grid_sam_; } //! Return reciprocal space grid (i.e. half real grid + 1 section). const Grid& grid_reci() const { return grid_reci_; } //! Test whether a coordinate is in the valid part of the recip. grid. bool uniq_reci( const Coord_grid& c ) const { return ( (c.w()>0 && c.w()0 && c.v() get_hkl( const HKL& hkl ) const; //! set reciprocal space data: slow form with hemisphere check void set_hkl( const HKL& hkl, const std::complex& f ); //! get reciprocal space data const std::complex& cplx_data( const Coord_grid& c ) const { return data_c[ grid_reci_.index( c ) ]; } //! set reciprocal space data std::complex& cplx_data( const Coord_grid& c ) { return data_c[ grid_reci_.index( c ) ]; } //! get real space data const ffttype& real_data( const Coord_grid& c ) const { return data_r[ grid_real_.index( c ) ]; } //! set real space data ffttype& real_data( const Coord_grid& c ) { return data_r[ grid_real_.index( c ) ]; } //! set/get default optimisation type static FFTtype& default_type() { return default_type_; } void debug() const; protected: const FFTmap_p1& copy( const FFTmap_p1& other ); //!< copy function enum FFTmode { NONE, RECI, REAL, OTHER }; //!< space enumeration FFTmode mode; //!< real or reciprocal space? FFTtype type_; //!< optimisation options Grid_sampling grid_sam_; //!< unit cell grid Grid grid_reci_; //!< reciprocal space grid Grid grid_real_; //!< real space grid Grid grid_half_; //!< half grid (for marking unique) Matrix req_kl, req_uv; //!< reci section lookup std::vector req_l, req_u; //!< real section lookup std::vector datavec; //!< vector for the data ffttype* data_r; //!< pointer to real data std::complex* data_c; //!< pointer to complex data static FFTtype default_type_; //!< default optimisation options }; //! FFTmap: P1 map with symmetry used for calculating FFTs /*! The FFTmap is represented in P1 in memory. However, it also has a spacegroup, and the contained data remains consistent with this spacegroup at all times. It has three states - unassigned, real-space, and reciprocal space. In real space it contains real map data. In reciprocal space it holds a hemisphere of complex structure factors, with the Friedels duplicated on the zero section. The user should be able to ignore all the issues of spacegroup symmetry, Friedel opposites, and storage order. */ class FFTmap : private FFTmap_p1 { public: //! Null constructor FFTmap(); //! Constructor: takes spacegroup, cell, grid FFTmap( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling grid_sam, const FFTtype type = Default ); //! initialiser void init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling grid_sam, const FFTtype type = Default ); //! Reset void reset(); //! get the cell const Cell& cell() const { return cell_; } //! get the spacegroup const Spacegroup& spacegroup() const { return spacegroup_; } //! get the cell grid const Grid_sampling& grid_sampling() const { return FFTmap_p1::grid_real(); } //! Transform to real space void fft_h_to_x(); //! Transform to reciprocal space void fft_x_to_h(); //! get reciprocal space data template void get_recip_data( const HKL& rfl, datatypes::F_phi& fphi ) const; //! set reciprocal space data template void set_recip_data( const HKL& rfl, const datatypes::F_phi& fphi ); //! get real space data template void get_real_data( const Coord_grid& c, T& datum ) const; //! set real space data template void set_real_data( const Coord_grid& c, const T& datum ); //! get reciprocal space data (No error checking) datatypes::F_phi get_recip_data( const HKL& rfl ) const; //! get real space data (No error checking) const ffttype& get_real_data( const Coord_grid& c ) const { return real_data(c.unit(grid_real())); } //! calculate map-like object from reflection-like object template void fft_rfl_to_map( const H& h, X& x ); //! calculate reflection-like object from map-like object template void fft_map_to_rfl( const X& x, H& h ); void debug() const; protected: Cell cell_; //!< unit cell Spacegroup spacegroup_; //!< spacegroup std::vector isymop; //!< Integerised symops }; // template implementations /*! Fill this FFTmap object from a reflection object, transform it, and fill the given map object from the FFTmap. This will work for any reflection data object which implements a HKL_reference_index, and every map data object which implements a Map_reference_index. For the results to be sensible, the spacegroup, cell and grids should match. (The map will be zeroed if necessary). \param h The source reflection data object. \param x The target map object. */ template void FFTmap::fft_rfl_to_map( const H& h, X& x ) { // zero the map reset(); // copy from reflection data typename H::HKL_reference_index ih; for ( ih = h.first_data(); !ih.last(); h.next_data( ih ) ) set_recip_data( ih.hkl(), h[ih] ); // fft fft_h_to_x(); // and copy into the map typename X::Map_reference_index ix; for ( ix = x.first(); !ix.last(); ix.next() ) get_real_data( ix.coord(), x[ix] ); } /*! Fill this FFTmap object from a map object, transform it, and fill the given reflection object from the FFTmap. This will work for any reflection data object which implements a HKL_reference_index, and every map data object which implements a Map_reference_index. For the results to be sensible, the spacegroup, cell and grids should match. (The map will be zeroed if necessary). \param x The source map object. \param h The target reflection data object. */ template void FFTmap::fft_map_to_rfl( const X& x, H& h ) { // zero the map reset(); // copy into the map typename X::Map_reference_index ix; for ( ix = x.first(); !ix.last(); ix.next() ) set_real_data( ix.coord(), x[ix] ); // fft fft_x_to_h(); // now fill it typename H::HKL_reference_index ih; for ( ih = h.first(); !ih.last(); ih.next() ) get_recip_data( ih.hkl(), h[ih] ); } } // namespace clipper #endif clipper/clipper/core/fftmap_sparse.cpp000644 000765 000000 00000032502 12057357010 020327 0ustar00ccbwheel000000 000000 /* fftmap_sparse.cpp: implementation file for P1 fft map */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "fftmap_sparse.h" #include "hkl_datatypes.h" #include #ifdef FFTW2_PREFIX_S # include #else # include #endif // compile-time check if fftw above is really single-precision static float* dummy = (fftw_real*) NULL; namespace clipper { FFTmap_base::FFTtype FFTmap_sparse_p1_base::default_type_ = FFTmap_base::Estimate; /*! Initialise an FFTmap_sparse_p1_base for a grid. \param grid_sam The grid sampling of the unit cell. \param type Can be FFTmap_sparse_base::Measure, ::Estimate. Measure performs slow precalculation (first time only) to get faster FFT. */ void FFTmap_sparse_p1_base::init( const Grid_sampling& grid_sam, const FFTtype type ) { type_ = type; if ( type_ == Default ) type_ = default_type(); // allocate data grid_real_ = grid_sam; grid_reci_ = Grid( grid_real_.nu(), grid_real_.nv(), grid_real_.nw()/2+1 ); // make section maps std::complex* fillptr = NULL; row_kl.resize( grid_reci_.nv(), grid_reci_.nw(), fillptr ); ffttype* rfillptr = NULL; row_uv.resize( grid_real_.nu(), grid_real_.nv(), rfillptr ); } FFTmap_sparse_p1_base::~FFTmap_sparse_p1_base() { int u, v, w; for ( w = 0; w < grid_reci_.nw(); w++ ) for ( v = 0; v < grid_reci_.nv(); v++ ) if ( row_kl( v, w ) != NULL ) delete[] row_kl( v, w ); for ( v = 0; v < grid_real_.nv(); v++ ) for ( u = 0; u < grid_real_.nu(); u++ ) if ( row_uv( u, v ) != NULL ) delete[] row_uv( u, v ); } ffttype* FFTmap_sparse_p1_base::map_uv( const int& u, const int& v ) { ffttype* ptr = row_uv( u, v ); if ( ptr == NULL ) { ptr = new ffttype[ grid_real_.nw() ]; const ffttype zero( 0.0 ); for ( int w = 0; w < grid_real_.nw(); w++ ) ptr[w] = zero; row_uv( u, v ) = ptr; } return ptr; } std::complex* FFTmap_sparse_p1_base::map_kl( const int& k, const int& l ) { std::complex* ptr = row_kl( k, l ); if ( ptr == NULL ) { ptr = new std::complex[ grid_reci_.nu() ]; const std::complex zero( 0.0, 0.0 ); for ( int u = 0; u < grid_reci_.nu(); u++ ) ptr[u] = zero; row_kl( k, l ) = ptr; } return ptr; } /*! For later initialisation: see init() */ FFTmap_sparse_p1_hx::FFTmap_sparse_p1_hx() {} /*! Construct an FFTmap_sparse_p1_hx for a given grid. \param grid_sam The grid sampling of the unit cell. \param type Can be FFTmap_sparse_base::Measure, ::Estimate. Measure performs slow precalculation (first time only) to get faster FFT. */ FFTmap_sparse_p1_hx::FFTmap_sparse_p1_hx( const Grid_sampling& grid_sam, const FFTtype type ) { init( grid_sam, type ); } /*! \fn void FFTmap_sparse_p1_hx::require_real_data( const Coord_grid& uvw ) The given Coord_grid will be required in the final map. ( uvw must be in grid_sampling() ) \param uvw The coordinate to require. */ /*! \fn const ffttype& FFTmap_sparse_p1_hx::real_data( const Coord_grid& uvw ) const ( uvw must be in grid_sampling(), and have been requested ) \param uvw The coordinate to get. \return The real value at that coordinate. */ /*! Friedel opposites are handled correctly \param hkl The HKL to set. \param f The complex value to set. */ void FFTmap_sparse_p1_hx::set_hkl( const HKL& hkl, const std::complex& f ) { Coord_grid c; c = Coord_grid(hkl).unit( grid_real_ ); if ( c.w() < grid_reci_.nw() ) cplx_data(c) = f; c = Coord_grid(-hkl).unit( grid_real_ ); if ( c.w() < grid_reci_.nw() ) cplx_data(c) = std::conj(f); } /*! The 'require' functions must have been called first to mark the required data in the target space. (Source space requirements are inferred automatically). */ void FFTmap_sparse_p1_hx::fft_h_to_x( const ftype& scale ) { // prep fftw const int nmax = Util::max(Util::max(grid_real_.nu(),grid_real_.nv()),grid_real_.nw()); std::vector > in(nmax), out(nmax); ffttype zero_real = 0.0; std::complex zero( zero_real, zero_real ); fftw_plan planu, planv; rfftw_plan planw; std::complex* ptr; ffttype* rptr; int u, v, w; int hw = grid_real_.nw()/2; ffttype s = ffttype( scale ); int flags = ( type_ == Measure ) ? ( FFTW_USE_WISDOM | FFTW_MEASURE ) : ( FFTW_USE_WISDOM | FFTW_ESTIMATE ); // make ul map std::vector map_l( grid_reci_.nw(), false ); std::vector row_u( grid_real_.nu(), false ); for ( w = 0; w < grid_reci_.nw(); w++ ) for ( v = 0; v < grid_reci_.nv(); v++ ) if ( row_kl( v, w ) != NULL ) map_l[w] = true; for ( v = 0; v < grid_real_.nv(); v++ ) for ( u = 0; u < grid_real_.nu(); u++ ) if ( row_uv( u, v ) != NULL ) row_u[u] = true; mutex.lock(); planu = fftw_create_plan_specific( grid_real_.nu(), FFTW_FORWARD, flags | FFTW_IN_PLACE, (fftw_complex*)&in[0], 1, (fftw_complex*)&out[0], 1 ); planv = fftw_create_plan_specific( grid_real_.nv(), FFTW_FORWARD, flags | FFTW_OUT_OF_PLACE, (fftw_complex*)&in[0], 1, (fftw_complex*)&out[0], 1 ); planw = rfftw_create_plan_specific( grid_real_.nw(), FFTW_COMPLEX_TO_REAL, flags | FFTW_IN_PLACE, (fftw_real*)&in[0], 1, (fftw_real*)&out[0], 1 ); mutex.unlock(); // transform along h->u for ( w = 0; w < grid_reci_.nw(); w++ ) for ( v = 0; v < grid_reci_.nv(); v++ ) { ptr = row_kl( v, w ); if ( ptr != NULL ) fftw_one( planu, (fftw_complex*)ptr, (fftw_complex*)&out[0] ); } // copy, transform along k->v, and copy for ( w = 0; w < grid_reci_.nw(); w++ ) if ( map_l[w] ) for ( u = 0; u < grid_real_.nu(); u++ ) if ( row_u[u] ) { for ( v = 0; v < grid_real_.nv(); v++ ) { ptr = row_kl( v, w ); if ( ptr != NULL ) in[v] = s * ptr[u]; else in[v] = zero; } fftw_one( planv, (fftw_complex*)&in[0], (fftw_complex*)&out[0] ); for ( v = 0; v < grid_real_.nv(); v++ ) { rptr = row_uv( u, v ); if ( rptr != NULL ) { rptr[w] = out[v].real(); if ( w != 0 && w != hw ) rptr[grid_real_.nw()-w] = -out[v].imag(); } } } // transform along l->w for ( v = 0; v < grid_real_.nv(); v++ ) for ( u = 0; u < grid_real_.nu(); u++ ) { rptr = row_uv( u, v ); if ( rptr != NULL ) rfftw_one( planw, (fftw_real*)rptr, (fftw_real*)&out[0] ); } mutex.lock(); fftw_destroy_plan( planu ); fftw_destroy_plan( planv ); rfftw_destroy_plan( planw ); mutex.unlock(); } /*! For later initialisation: see init() */ FFTmap_sparse_p1_xh::FFTmap_sparse_p1_xh() {} /*! Construct an FFTmap_sparse_p1_xh for a given grid. \param grid_sam The grid sampling of the unit cell. \param type Can be FFTmap_sparse_base::Measure, ::Estimate. Measure performs slow precalculation (first time only) to get faster FFT. */ FFTmap_sparse_p1_xh::FFTmap_sparse_p1_xh( const Grid_sampling& grid_sam, const FFTtype type ) { init( grid_sam, type ); } /*! Friedel opposites are handled correctly \param hkl The HKL required. */ void FFTmap_sparse_p1_xh::require_hkl( const HKL& hkl ) { Coord_grid c = Coord_grid(hkl).unit( grid_real_ ); if ( c.w() < grid_reci_.nw() ) map_kl( c.v(), c.w() ); else map_kl( ( grid_real_.nv() - c.v() ) % grid_real_.nv(), ( grid_real_.nw() - c.w() ) % grid_real_.nw() ); } /*! Friedel opposites are handled correctly \param hkl The required. */ const std::complex FFTmap_sparse_p1_xh::get_hkl( const HKL& hkl ) const { Coord_grid c = Coord_grid(hkl).unit( grid_real_ ); if ( c.w() < grid_reci_.nw() ) return row_kl( c.v(), c.w() )[ c.u() ]; else return std::conj( row_kl( ( grid_real_.nv() - c.v() ) % grid_real_.nv(), ( grid_real_.nw() - c.w() ) % grid_real_.nw() ) [ ( grid_real_.nu() - c.u() ) % grid_real_.nu() ] ); } /*! \fn void FFTmap_sparse_p1_xh::require_cplx_data( const Coord_grid& hkl ) The given Coord_grid will be required in the final reflections. ( uvw must be in grid_reci() ) \param uvw The coordinate to require. */ /*! \fn const std::complex& FFTmap_sparse_p1_xh::cplx_data( const Coord_grid& hkl ) const ( hkl must be in grid_reci(), and have been requested ) \param uvw The coordinate to get. \return The complex value at that coordinate. */ /*! \fn ffttype& FFTmap_sparse_p1_xh::real_data( const Coord_grid& uvw ) ( uvw must be in grid_real() ) */ /*! The 'require' functions must have been called first to mark the required data in the target space. (Source space requirements are inferred automatically). */ void FFTmap_sparse_p1_xh::fft_x_to_h( const ftype& scale ) { // prep fftw const int nmax = Util::max(Util::max(grid_real_.nu(),grid_real_.nv()),grid_real_.nw()); std::vector > in(nmax), out(nmax); ffttype zero_real = 0.0; std::complex zero( zero_real, zero_real ); fftw_plan planu, planv; rfftw_plan planw; std::complex* ptr; ffttype* rptr; int u, v, w; int hw = grid_real_.nw()/2; ffttype s = ffttype( scale ) / grid_real_.size(); int flags = ( type_ == Measure ) ? ( FFTW_USE_WISDOM | FFTW_MEASURE ) : ( FFTW_USE_WISDOM | FFTW_ESTIMATE ); // make ul map std::vector map_l( grid_reci_.nw(), false ); std::vector row_u( grid_real_.nu(), false ); for ( w = 0; w < grid_reci_.nw(); w++ ) for ( v = 0; v < grid_reci_.nv(); v++ ) if ( row_kl( v, w ) != NULL ) map_l[w] = true; for ( v = 0; v < grid_real_.nv(); v++ ) for ( u = 0; u < grid_real_.nu(); u++ ) if ( row_uv( u, v ) != NULL ) row_u[u] = true; mutex.lock(); planu = fftw_create_plan_specific( grid_real_.nu(), FFTW_BACKWARD, flags | FFTW_IN_PLACE, (fftw_complex*)&in[0], 1, (fftw_complex*)&out[0], 1 ); planv = fftw_create_plan_specific( grid_real_.nv(), FFTW_BACKWARD, flags | FFTW_OUT_OF_PLACE, (fftw_complex*)&in[0], 1, (fftw_complex*)&out[0], 1 ); planw = rfftw_create_plan_specific( grid_real_.nw(), FFTW_REAL_TO_COMPLEX, flags | FFTW_IN_PLACE, (fftw_real*)&in[0], 1, (fftw_real*)&out[0], 1 ); mutex.unlock(); // transform along l->w for ( v = 0; v < grid_real_.nv(); v++ ) for ( u = 0; u < grid_real_.nu(); u++ ) { rptr = row_uv( u, v ); if ( rptr != NULL ) rfftw_one( planw, (fftw_real*)rptr, (fftw_real*)&out[0] ); } // copy, transform along k->v, and copy for ( w = 0; w < grid_reci_.nw(); w++ ) if ( map_l[w] ) for ( u = 0; u < grid_real_.nu(); u++ ) if ( row_u[u] ) { for ( v = 0; v < grid_real_.nv(); v++ ) { rptr = row_uv( u, v ); if ( rptr != NULL ) { if ( w != 0 && w != hw ) in[v] = std::complex( rptr[w], -rptr[grid_real_.nw()-w] ); else in[v] = std::complex( rptr[w], zero_real ); } else { in[v] = zero; } } fftw_one( planv, (fftw_complex*)&in[0], (fftw_complex*)&out[0] ); for ( v = 0; v < grid_real_.nv(); v++ ) { ptr = row_kl( v, w ); if ( ptr != NULL ) ptr[u] = s * out[v]; } } // transform along h->u for ( w = 0; w < grid_reci_.nw(); w++ ) for ( v = 0; v < grid_reci_.nv(); v++ ) { ptr = row_kl( v, w ); if ( ptr != NULL ) fftw_one( planu, (fftw_complex*)ptr, (fftw_complex*)&out[0] ); } mutex.lock(); fftw_destroy_plan( planu ); fftw_destroy_plan( planv ); fftw_destroy_plan( planw ); mutex.unlock(); } } // namespace clipper clipper/clipper/core/fftmap_sparse.h000644 000765 000000 00000014370 11766652736 020022 0ustar00ccbwheel000000 000000 /*! \file lib/fftmap_sparse.h Header file for P1 fft map */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_FFTMAP_SPARSE #define CLIPPER_FFTMAP_SPARSE #include "fftmap.h" namespace clipper { //! base type for sparse P1 fft maps class FFTmap_sparse_p1_base : public FFTmap_base { public: //! initialiser: takes grid void init( const Grid_sampling& grid_sam, const FFTtype type = Default ); //! Destructor ~FFTmap_sparse_p1_base(); //! get real grid sampling const Grid_sampling& grid_real() const { return grid_real_; } //! get reciprocal grid const Grid& grid_reci() const { return grid_reci_; } //! set/get default optimisation type static FFTtype& default_type() { return default_type_; } protected: //! return/create row ffttype* map_uv( const int& u, const int& v ); //! return/create row std::complex* map_kl( const int& k, const int& l ); Grid_sampling grid_real_; //!< real space grid Grid grid_reci_; //!< reciprocal space grid FFTtype type_; //!< optimisation options Array2d*> row_kl; //!< section map Array2d row_uv; //!< section map static FFTtype default_type_; //!< default optimisation options }; //! FFTmap_sparse_p1_hx: low level sparse P1 map used for calculating FFTs /*! This version computes sparse Hermititan...real FFTs. By specifying what parts of the map are needed in advance, it is possible to perform highly optimised FFTs, including some of the benefits of symmetry. */ class FFTmap_sparse_p1_hx : public FFTmap_sparse_p1_base { public: //! Null constuctor FFTmap_sparse_p1_hx(); //! Constructor: takes grid FFTmap_sparse_p1_hx( const Grid_sampling& grid_sam, const FFTtype type = Default ); //-- void init( const Grid_sampling& grid_sam, const FFTtype type = Default ); //-- const Grid_sampling& grid_real() const; //-- const Grid& grid_reci() const; //! set reciprocal space data by hkl void set_hkl( const HKL& hkl, const std::complex& f ); //! set reciprocal space data (internal use) std::complex& cplx_data( const Coord_grid& uvw ) { return map_kl( uvw.v(), uvw.w() )[ uvw.u() ]; } //! express need for real space data void require_real_data( const Coord_grid& uvw ) { map_uv( uvw.u(), uvw.v() ); } //! get real space data ( uvw must be in grid_real() ) const ffttype& real_data( const Coord_grid& uvw ) const { return row_uv( uvw.u(), uvw.v() )[ uvw.w() ]; } //! Transform to real space void fft_h_to_x( const ftype& scale ); }; //! FFTmap_sparse_p1_xh: low level sparse P1 map used for calculating FFTs /*! This version computes sparse real...Hermititan FFTs. By specifying what parts of the map are needed in advance, it is possible to perform highly optimised FFTs, including some of the benefits of symmetry. */ class FFTmap_sparse_p1_xh : public FFTmap_sparse_p1_base { public: //! Null constuctor FFTmap_sparse_p1_xh(); //! Constructor: takes grid FFTmap_sparse_p1_xh( const Grid_sampling& grid_sam, const FFTtype type = Default ); //-- void init( const Grid_sampling& grid_sam, const FFTtype type = Default ); //-- const Grid_sampling& grid_real() const; //-- const Grid& grid_reci() const; //! set real space data ( uvw must be in grid_real() ) ffttype& real_data( const Coord_grid& uvw ) { return map_uv( uvw.u(), uvw.v() )[ uvw.w() ]; } //! express need for reciprocal space data by hkl void require_hkl( const HKL& hkl ); //! get reciprocal space data by hkl const std::complex get_hkl( const HKL& hkl ) const; //! express need for reciprocal space data (internal use) void require_cplx_data( const Coord_grid& hkl ) { map_kl( hkl.v(), hkl.w() ); } //! get reciprocal space data (internal use) const std::complex& cplx_data( const Coord_grid& hkl ) const { return row_kl( hkl.v(), hkl.w() )[ hkl.u() ]; } //! Transform to real space void fft_x_to_h( const ftype& scale ); }; } // namespace clipper #endif clipper/clipper/core/hkl_compute.cpp000644 000765 000000 00000033155 11766652736 020037 0ustar00ccbwheel000000 000000 /* hkl_compute.cpp: fundamental conversion ops for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_compute.h" namespace clipper { namespace datatypes { template Compute_phifom_from_abcd::Compute_phifom_from_abcd() { for ( int i = 0; i < 144; i++ ) { costab[i] = cos( Util::d2rad(ftype(5*i)) ); sintab[i] = sin( Util::d2rad(ftype(5*i)) ); } } template const Phi_fom Compute_phifom_from_abcd::operator()( const HKL_info::HKL_reference_index& ih, const ABCD& abcd ) const { clipper::datatypes::Phi_fom phifom; if ( !abcd.missing() ) { const HKL_class& cls = ih.hkl_class(); Range qrange( -700.0, 700.0 ); ftype64 q, pq, scos, ssin, ssum; if ( cls.centric() ) { // centric case: integrate over 2 allowed phases int i = Util::mod( Util::intr( Util::rad2d( cls.allowed() ) / 5 ), 36 ); q = abcd.a()*costab[i] + abcd.b()*sintab[i]; pq = exp( qrange.truncate(q) ); scos = ( pq - 1.0/pq ) * costab[i]; ssin = ( pq - 1.0/pq ) * sintab[i]; ssum = ( pq + 1.0/pq ); } else { // acentric case: integrate over phase circle in 5 degree steps scos = ssin = ssum = 0.0; for ( int i = 0; i < 72; i++ ) { q = abcd.a()*costab[i] + abcd.b()*sintab[i] + abcd.c()*costab[2*i] + abcd.d()*sintab[2*i]; pq = exp( qrange.truncate(q) ); scos += pq * costab[i]; ssin += pq * sintab[i]; ssum += pq; } } std::complex c( scos/ssum, ssin/ssum ); phifom.phi() = std::arg(c); phifom.fom() = std::abs(c); } return phifom; } template const ABCD Compute_abcd_from_phifom::operator()( const HKL_info::HKL_reference_index& ih, const Phi_fom& phifom ) const { clipper::datatypes::ABCD abcd; if ( !phifom.missing() ) { const HKL_class& cls = ih.hkl_class(); dtype x = Util::min( phifom.fom(), dtype(0.9999) ); if ( cls.centric() ) x = Util::atanh( x ); else x = Util::invsim( x ); abcd.a() = x * cos( phifom.phi() ); abcd.b() = x * sin( phifom.phi() ); abcd.c() = abcd.d() = 0.0; } return abcd; } template const F_phi Compute_fphi_from_fsigf_phifom::operator()( const HKL_info::HKL_reference_index& , const F_sigF& fsigf, const Phi_fom& phifom ) const { clipper::datatypes::F_phi fphi; if ( !fsigf.missing() && !phifom.missing() ) { fphi.f() = fsigf.f() * phifom.fom(); fphi.phi() = phifom.phi(); } return fphi; } template const E_sigE Compute_EsigE_from_FsigF::operator()( const HKL_info::HKL_reference_index& ih, const F_sigF& fsigf ) const { clipper::datatypes::E_sigE esige; if ( !fsigf.missing() ) { ftype sqrteps = sqrt( ih.hkl_class().epsilon() ); esige.E() = fsigf.f()/sqrteps; esige.sigE() = fsigf.sigf()/sqrteps; } return esige; } template const F_sigF Compute_mean_fsigf_from_fsigfano::operator()( const HKL_info::HKL_reference_index& , const F_sigF_ano& fsigfano ) const { clipper::datatypes::F_sigF fsigf; if ( Util::is_nan( fsigfano.f_pl() ) ) { fsigf.f() = fsigfano.f_mi(); fsigf.sigf() = fsigfano.sigf_mi(); } else if ( Util::is_nan( fsigfano.f_mi() ) ) { fsigf.f() = fsigfano.f_pl(); fsigf.sigf() = fsigfano.sigf_pl(); } else { fsigf.f() = 0.5 * ( fsigfano.f_pl() + fsigfano.f_mi() ); if ( Util::is_nan(fsigfano.cov()) ) fsigf.sigf() = 0.5 * sqrt( fsigfano.sigf_pl()*fsigfano.sigf_pl() + fsigfano.sigf_mi()*fsigfano.sigf_mi() ); else fsigf.sigf() = 0.5 * sqrt( fsigfano.sigf_pl()*fsigfano.sigf_pl() + fsigfano.sigf_mi()*fsigfano.sigf_mi() + 2.0 * fsigfano.cov() ); } return fsigf; } template const F_sigF Compute_diff_fsigf_from_fsigfano::operator()( const HKL_info::HKL_reference_index& , const F_sigF_ano& fsigfano ) const { clipper::datatypes::F_sigF fsigf; if ( Util::is_nan( fsigfano.f_pl() ) || Util::is_nan( fsigfano.f_mi() ) ) { fsigf.f() = fsigf.sigf() = Util::nan(); } else { fsigf.f() = 1.0 * ( fsigfano.f_pl() - fsigfano.f_mi() ); if ( Util::is_nan(fsigfano.cov()) ) fsigf.sigf() = 1.0 * sqrt( fsigfano.sigf_pl()*fsigfano.sigf_pl() + fsigfano.sigf_mi()*fsigfano.sigf_mi() ); else fsigf.sigf() = 1.0 * sqrt( fsigfano.sigf_pl()*fsigfano.sigf_pl() + fsigfano.sigf_mi()*fsigfano.sigf_mi() - 2.0 * fsigfano.cov() ); } return fsigf; } template const F_phi Compute_neg_fphi::operator()( const HKL_info::HKL_reference_index& , const F_phi& fphi1 ) const { clipper::datatypes::F_phi fphi; if ( !fphi.missing() ) fphi = clipper::datatypes::F_phi( -std::complex(fphi1) ); return fphi; } template const F_phi Compute_add_fphi::operator()( const HKL_info::HKL_reference_index& , const F_phi& fphi1, const F_phi& fphi2 ) const { clipper::datatypes::F_phi fphi; if ( !fphi1.missing() && !fphi2.missing() ) fphi = clipper::datatypes::F_phi( std::complex(fphi1) + std::complex(fphi2) ); return fphi; } template const F_phi Compute_sub_fphi::operator()( const HKL_info::HKL_reference_index& , const F_phi& fphi1, const F_phi& fphi2 ) const { clipper::datatypes::F_phi fphi; if ( !fphi1.missing() && !fphi2.missing() ) fphi = clipper::datatypes::F_phi( std::complex(fphi1) - std::complex(fphi2) ); return fphi; } template const ABCD Compute_add_abcd::operator()( const HKL_info::HKL_reference_index& , const ABCD& abcd1, const ABCD& abcd2 ) const { clipper::datatypes::ABCD abcd; if ( !abcd1.missing() && !abcd2.missing() ) { abcd.a() = abcd1.a() + abcd2.a(); abcd.b() = abcd1.b() + abcd2.b(); abcd.c() = abcd1.c() + abcd2.c(); abcd.d() = abcd1.d() + abcd2.d(); } return abcd; } /*! DEPRECATED: This operator applies the scale factor against intensities and the U value against magnitudes, which is counterintuitive. Compute_scale_u_iso is more intutive. Construct conversion operator to scale list according to the formula I_new = s.exp( b.|h|^2/2 ) I_old or F_new^2 = s.exp( b.|h|^2/2 ) F_old^2 where |h| = invresolsq. \param s The intensity scale factor. \param u The temperature factor (U-value). */ template Compute_scale_u::Compute_scale_u( const ftype& s, const ftype& u ) { s_ = sqrt(s); u_ = Util::twopi2()*u; } template const T Compute_scale_u::operator()( const HKL_info::HKL_reference_index& ih, T data ) const { if ( !data.missing() ) data.scale( s_ * exp( u_ * ih.invresolsq() ) ); return data; } /*! Construct conversion operator to scale list according to the formula I_new = s^2 .exp( 4 π^2 u.|h|^2 ) I_old or F_new = s.exp( 2 π^2 u.|h|^2 ) F_old where |h|^2 = invresolsq. \param s The scale factor. \param u The temperature factor (U-value). */ template Compute_scale_u_iso::Compute_scale_u_iso( const ftype& s, const ftype& u ) { s_ = s; u_ = Util::twopi2()*u; } template const T Compute_scale_u_iso::operator()( const HKL_info::HKL_reference_index& ih, T data ) const { if ( !data.missing() ) data.scale( s_ * exp( u_ * ih.invresolsq() ) ); return data; } /*! Construct conversion operator to scale list according to the formula I_new = s^2 .exp( 4 π^2 h^T U h ) I_old or F_new = s.exp( 2 π^2 h^T U h ) F_old \param s The scale factor. \param u The temperature factor (U-value). */ template Compute_scale_u_aniso::Compute_scale_u_aniso( const ftype& s, const U_aniso_orth& u ) { s_ = s; u_ = Util::twopi2()*u; } template const T Compute_scale_u_aniso::operator()( const HKL_info::HKL_reference_index& ih, T data ) const { if ( !data.missing() ) data.scale( s_ * exp( u_.quad_form( ih.hkl().coord_reci_orth( ih.base_hkl_info().cell() ) ) ) ); return data; } template const F_sigF Compute_FsigF::operator()( const HKL_info::HKL_reference_index& , const T& fsigf ) const { clipper::datatypes::F_sigF fsigfnew; if ( !fsigf.missing() ) { fsigfnew.f() = fsigf.f(); fsigfnew.sigf() = fsigf.sigf(); } return fsigfnew; } // compile template types template class Compute_phifom_from_abcd; template class Compute_abcd_from_phifom; template class Compute_fphi_from_fsigf_phifom; template class Compute_EsigE_from_FsigF; template class Compute_mean_fsigf_from_fsigfano; template class Compute_diff_fsigf_from_fsigfano; template class Compute_neg_fphi; template class Compute_add_fphi; template class Compute_sub_fphi; template class Compute_add_abcd; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_FsigF >; template class Compute_FsigF >; template class Compute_phifom_from_abcd; template class Compute_abcd_from_phifom; template class Compute_fphi_from_fsigf_phifom; template class Compute_EsigE_from_FsigF; template class Compute_mean_fsigf_from_fsigfano; template class Compute_diff_fsigf_from_fsigfano; template class Compute_neg_fphi; template class Compute_add_fphi; template class Compute_sub_fphi; template class Compute_add_abcd; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_iso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_scale_u_aniso >; template class Compute_FsigF >; template class Compute_FsigF >; // DEPRECATED template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; template class Compute_scale_u >; } // namespace datatypes } // namespace clipper clipper/clipper/core/hkl_compute.h000644 000765 000000 00000027225 11766652736 017505 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_compute.h Data conversion operators for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_COMPUTE #define CLIPPER_HKL_COMPUTE #include "hkl_datatypes.h" namespace clipper { namespace datatypes { // Define conversion operators //! Compute from ABCD to Phi_fom by phase integration (loses bimodality) template class Compute_phifom_from_abcd { public: // constructor: sets up integration tables Compute_phifom_from_abcd(); const Phi_fom operator()( const HKL_info::HKL_reference_index& ih, const ABCD& abcd ) const; //! class Compute_abcd_from_phifom { public: const ABCD operator()( const HKL_info::HKL_reference_index& ih, const Phi_fom& phifom ) const; //! class Compute_fphi_from_fsigf_phifom { public: const F_phi operator()( const HKL_info::HKL_reference_index& ih, const F_sigF& fsigf, const Phi_fom& phifom ) const; //! class Compute_EsigE_from_FsigF { public: const E_sigE operator()( const HKL_info::HKL_reference_index& ih, const F_sigF& fsigf ) const; //! class Compute_mean_fsigf_from_fsigfano { public: const F_sigF operator()( const HKL_info::HKL_reference_index& ih, const F_sigF_ano& fsigfano ) const; //! class Compute_diff_fsigf_from_fsigfano { public: const F_sigF operator()( const HKL_info::HKL_reference_index& ih, const F_sigF_ano& fsigfano ) const; //! class Compute_neg_fphi { public: const F_phi operator()( const HKL_info::HKL_reference_index& ih, const F_phi& fphi1 ) const; //! class Compute_add_fphi { public: const F_phi operator()( const HKL_info::HKL_reference_index& ih, const F_phi& fphi1, const F_phi& fphi2 ) const; //! class Compute_sub_fphi { public: const F_phi operator()( const HKL_info::HKL_reference_index& ih, const F_phi& fphi1, const F_phi& fphi2 ) const; //! class Compute_add_abcd { public: const ABCD operator()( const HKL_info::HKL_reference_index& ih, const ABCD& abcd1, const ABCD& abcd2 ) const; //! class Compute_scale_u { public: //! constructor: takes scale, U value Compute_scale_u( const ftype& s, const ftype& u ); const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const; //! class Compute_scale_u_iso { public: //! constructor: takes scale, U value Compute_scale_u_iso( const ftype& s, const ftype& u ); const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const; //! class Compute_scale_u_aniso { public: //! constructor: takes scale, U value Compute_scale_u_aniso( const ftype& s, const U_aniso_orth& u ); const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const; //! class Compute_FsigF { public: const F_sigF operator()( const HKL_info::HKL_reference_index& ih, const T& fsigf ) const; //! Compute_phifom_from_abcd; //!< operator typedef datatypes::Compute_abcd_from_phifom Compute_abcd_from_phifom; //!< operator typedef datatypes::Compute_fphi_from_fsigf_phifom Compute_fphi_from_fsigf_phifom; //!< operator typedef datatypes::Compute_EsigE_from_FsigF Compute_EsigE_from_FsigF; //!< operator typedef datatypes::Compute_mean_fsigf_from_fsigfano Compute_mean_fsigf_from_fsigfano; //!< operator typedef datatypes::Compute_diff_fsigf_from_fsigfano Compute_diff_fsigf_from_fsigfano; //!< operator typedef datatypes::Compute_neg_fphi Compute_neg_fphi; //!< operator typedef datatypes::Compute_add_fphi Compute_add_fphi; //!< operator typedef datatypes::Compute_sub_fphi Compute_sub_fphi; //!< operator typedef datatypes::Compute_add_abcd Compute_add_abcd; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_isigi; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fsigf; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fsigfano; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fphi; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_isigi; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fsigf; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fsigfano; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fphi; //!< operator typedef datatypes::Compute_FsigF > Compute_FsigF; //!< operator typedef datatypes::Compute_FsigF > Compute_FsigF_from_ano; //!< operator typedef datatypes::Compute_scale_u > Compute_scale_u_isigi; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fsigf; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fsigfano; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fphi; // DEPRECATED } namespace data64 { typedef datatypes::Compute_phifom_from_abcd Compute_phifom_from_abcd; //!< operator typedef datatypes::Compute_abcd_from_phifom Compute_abcd_from_phifom; //!< operator typedef datatypes::Compute_fphi_from_fsigf_phifom Compute_fphi_from_fsigf_phifom; //!< operator typedef datatypes::Compute_EsigE_from_FsigF Compute_EsigE_from_FsigF; //!< operator typedef datatypes::Compute_mean_fsigf_from_fsigfano Compute_mean_fsigf_from_fsigfano; //!< operator typedef datatypes::Compute_diff_fsigf_from_fsigfano Compute_diff_fsigf_from_fsigfano; //!< operator typedef datatypes::Compute_neg_fphi Compute_neg_fphi; //!< operator typedef datatypes::Compute_add_fphi Compute_add_fphi; //!< operator typedef datatypes::Compute_sub_fphi Compute_sub_fphi; //!< operator typedef datatypes::Compute_add_abcd Compute_add_abcd; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_isigi; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fsigf; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fsigfano; //!< operator typedef datatypes::Compute_scale_u_iso > Compute_scale_u_iso_fphi; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_isigi; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fsigf; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fsigfano; //!< operator typedef datatypes::Compute_scale_u_aniso > Compute_scale_u_aniso_fphi; //!< operator typedef datatypes::Compute_FsigF > Compute_FsigF; //!< operator typedef datatypes::Compute_FsigF > Compute_FsigF_from_ano; //!< operator typedef datatypes::Compute_scale_u > Compute_scale_u_isigi; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fsigf; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fsigfano; // DEPRECATED typedef datatypes::Compute_scale_u > Compute_scale_u_fphi; // DEPRECATED } } // namespace clipper #endif clipper/clipper/core/hkl_data.cpp000644 000765 000000 00000015141 11766652736 017267 0ustar00ccbwheel000000 000000 /* hkl_data.cpp: class file for reflection data class + children */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_data.h" #include "clipper_instance.h" namespace clipper { Message_ctor message_ctor_hkl_data( " [HKL_data: constructed]" ); Mutex HKL_data_cacheobj::mutex = Mutex(); HKL_data_cacheobj::HKL_data_cacheobj( const Key& hkl_data_cachekey ) : key( hkl_data_cachekey ) { init( Spacegroup( hkl_data_cachekey.spgr_descr() ), Cell( hkl_data_cachekey.cell_descr() ), hkl_data_cachekey.hkl_sampling(), true ); } bool HKL_data_cacheobj::matches( const Key& hkl_data_cachekey ) const { return ( key.spgr_descr().hash() == hkl_data_cachekey.spgr_descr().hash() && key.hkl_sampling() == hkl_data_cachekey.hkl_sampling() ); } String HKL_data_cacheobj::format() const { return key.spgr_descr().symbol_hall() + " " + key.hkl_sampling().format(); } /*! For later initialisation: see init() */ HKL_data_base::HKL_data_base() { parent_hkl_info = NULL; parent_cell = NULL; Message::message( message_ctor_hkl_data ); } /*! Initialise the object using a given reflection list and cell. \param hkl_info The reflection list object. \param cell The unit cell for this datalist. */ void HKL_data_base::init( const HKL_info& hkl_info, const Cell& cell ) { parent_hkl_info = &hkl_info; parent_cell = &cell; cell_matches_parent = cell.equals( hkl_info.cell(), 0.5 ); } /*! Initialise the object using a given reflection list and cell. \param hkl_data Object from which to inherit spacegrpoup, cell, sampling. */ void HKL_data_base::init( const HKL_data_base& hkl_data ) { (*this) = hkl_data; } /*! Initialise the object using a given spacegroup, cell, and sampling. \param spacegroup The spacegroup for this datalist. \param cell The unit cell for this datalist. \param hkl_sampling The reflection list description. */ void HKL_data_base::init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ) { // set parameters spacegroup_ = spacegroup; cell_ = cell; hkl_sampling_ = hkl_sampling; // check parameters if ( spacegroup_.is_null() || cell_.is_null() || hkl_sampling_.is_null() ) return; // estimate resolution resolution_ = hkl_sampling.resolution( cell ); // get cache ref HKL_data_cacheobj::Key key( spacegroup, cell, hkl_sampling ); cacheref = ClipperInstantiator::instance().hkl_data_cache().cache( key ); // store legacy and fast access pointers init( cacheref.data(), cell_ ); } /*! \return true if the object has not been initalised. */ bool HKL_data_base::is_null() const { if ( parent_hkl_info != NULL && parent_cell != NULL ) return ( parent_hkl_info->is_null() || parent_cell->is_null() ); else return true; } /*! Return the resolution of a particular reflection. If the cell of this list closely matches (to within 0.5A) the cell of the parent list, this is a simple lookup, otherwise a metric calculation is required. */ ftype HKL_data_base::invresolsq( const int& index ) const { if ( cell_matches_parent ) return base_hkl_info().invresolsq(index); else return base_hkl_info().hkl_of(index).invresolsq(base_cell()); } /*! \return The high and low resolution limits of the non-missing data. */ Range HKL_data_base::invresolsq_range() const { Range slim; HKL_info::HKL_reference_index ih; for ( ih = first_data(); !ih.last(); next_data(ih) ) slim.include( invresolsq( ih.index() ) ); return slim; } /*! \return The number of non-missing data in the object. */ int HKL_data_base::num_obs() const { int num = 0; HKL_info::HKL_reference_index ih; for ( ih = first_data(); !ih.last(); next_data(ih) ) num++; return num; } /*! \return HKL reference to the first data in this object. */ HKL_info::HKL_reference_index HKL_data_base::first() const { return HKL_reference_index( *parent_hkl_info, 0 ); } /*! \return HKL reference to the first non-missing data in this object. */ HKL_info::HKL_reference_index HKL_data_base::first_data() const { HKL_reference_index it( *parent_hkl_info, -1 ); return next_data(it); } /*! \param ih The HKL reference to increment. \return HKL reference to the next non-missing data in this object. */ HKL_info::HKL_reference_index& HKL_data_base::next_data( HKL_info::HKL_reference_index& ih ) const { do { ih.next(); if ( ih.last() ) break; } while ( missing( ih.index() ) ); return ih; } void HKL_data_base::debug() const { base_hkl_info().debug(); base_hkl_info().spacegroup().debug(); base_hkl_info().cell().debug(); base_cell().debug(); } } // namespace clipper clipper/clipper/core/hkl_data.h000644 000765 000000 00000054277 13061476122 016730 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_data.h Header file for reflection data class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_DATA #define CLIPPER_HKL_DATA #include "hkl_info.h" namespace clipper { class HKL_data_cacheobj : public HKL_info { public: class Key { public: Key( const Spgr_descr& spgr_descr, const Cell& cell_descr, const HKL_sampling& hkl_sam ) : spgr_descr_(spgr_descr), cell_descr_(cell_descr), hkl_sampling_(hkl_sam) {} const Spgr_descr& spgr_descr() const { return spgr_descr_; } const Cell_descr& cell_descr() const { return cell_descr_; } const HKL_sampling& hkl_sampling() const { return hkl_sampling_; } private: Spgr_descr spgr_descr_; Cell_descr cell_descr_; HKL_sampling hkl_sampling_; }; HKL_data_cacheobj( const Key& hkl_data_cachekey ); bool matches( const Key& hkl_data_cachekey ) const; String format() const; static Mutex mutex; //!< thread safety private: Key key; }; //! Reflection data type objects. /*! A class from which data type objects are usually derived To define a new type for use in an HKL_data structure, subclass this class and override the following methods: - constructor - initialises to NAN - type() - returns type name, which is a list of the contained data - friedel() - applies Fridel transformation - shift_phase() - applies phase shift transformation - missing() - checks if data is present - data_size() - number of data elements in this type - data_names() - names of data elements in this type - data_export() - conversion to array (for I/O) - data_import() - conversion from array (for I/O) - scale() - (OPTIONAL) apply magnitude scale factor to data \note polymorphism is NOT used here because virtual tables would be to expensive for every individual reflection, both in terms of space and cpu cycles. */ class Datatype_base { protected: //! initialise to 'missing' //-- Datatype_base(); //! initialise to 'missing' (all elements are set to null) void set_null(); //! return the name of this data type static String type(); //! apply Friedel transformation to the data void friedel(); //! apply phase shift to the data void shift_phase(const ftype& dphi); //! return true if data is missing bool missing() const; //! return number of data elements in this type static int data_size(); //! return names of data elements in this type static String data_names(); //! conversion to array (for I/O) void data_export( xtype array[] ) const; //! conversion from array (for I/O) void data_import( const xtype array[] ); }; //! HKL_data_base /*! This is the virtual base for the typed hkl_data objects. It exists to guarantee and interface by which data can be managed without knowledge of the specific data type. */ class HKL_data_base { public: // Coordinate reference types //! Basic HKL_reference_index: see HKL_info typedef HKL_info::HKL_reference_index HKL_reference_index; //! HKL HKL_reference_index: see HKL_info typedef HKL_info::HKL_reference_coord HKL_reference_coord; //! initialiser: from parent hkl_info and cell virtual void init( const HKL_info& hkl_info, const Cell& cell ); //! initialiser: from another hkl_data virtual void init( const HKL_data_base& hkl_data ); //! [CLIPPER2] initialiser: from spacegroup, cell, and HKL_sampling virtual void init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ); // generic methods //! test if object has been initialised bool is_null() const; //! get the parent HKL_info object const HKL_info& base_hkl_info() const { return *parent_hkl_info; } //! get the parent cell const Cell& base_cell() const { return *parent_cell; } //! [CLIPPER2] get spacegroup const Spacegroup& spacegroup() const { return spacegroup_; } //! [CLIPPER2] get cell const Cell& cell() const { return cell_; } //! [CLIPPER2] get resolution const Resolution& resolution() const { return resolution_; } //! [CLIPPER2] get HKL_sampling const HKL_sampling& hkl_sampling() const { return hkl_sampling_; } //! [CLIPPER2] get HKL_info object const HKL_info& hkl_info() const { return *parent_hkl_info; } //! get resolution by reflection index (based on true cell) ftype invresolsq( const int& index ) const; //! get resolution limits of the list (based on true cell and missing data) Range invresolsq_range() const; //! get number of observations in this list (based on missing data) int num_obs() const; //! update: synchornize info with parent HKL_info virtual void update() = 0; //! get data type (a list of names corresponding to the im/export values) virtual String type() const = 0; //! check if a data entry in the list is marked as 'missing' virtual bool missing(const int& index) const = 0; //! set data entry in the list to its null value virtual void set_null(const int& index) = 0; //! return number of data elements in this type virtual int data_size() const = 0; //! return names of data elements in this type virtual String data_names() const = 0; //! conversion to array (for I/O) virtual void data_export( const HKL& hkl, xtype array[] ) const = 0; //! conversion from array (for I/O) virtual void data_import( const HKL& hkl, const xtype array[] ) = 0; //! mask the data by marking any data missing in 'mask' as missing virtual void mask(const HKL_data_base& mask) = 0; //! return HKL_reference_index pointing to first reflection HKL_reference_index first() const; //! return HKL_reference_index pointing to first non-missing data HKL_reference_index first_data() const; //! increment HKL_reference_index to next non-missing data HKL_reference_index& next_data( HKL_reference_index& ih ) const; void debug() const; protected: const HKL_info* parent_hkl_info; const Cell* parent_cell; bool cell_matches_parent; // clipper2 members ObjectCache::Reference cacheref; //!< object cache ref Spacegroup spacegroup_; Cell cell_; HKL_sampling hkl_sampling_; Resolution resolution_; //! null constructor HKL_data_base(); //! destructor virtual ~HKL_data_base() {} }; //! HKL_data<> /*! An actual hkl_data object, containing actual data of type T. This implements the generic interface, and in addition provides type-specific access functions. \note The following methods are inherited from HKL_data_base but are documented here for convenience: base_hkl_info(), base_cell(), invresolsq(), invresolsq_range(), num_obs(), first(), first_data(), next_data(). */ template class HKL_data : public HKL_data_base { public: //! null constructor HKL_data() {} //! constructor: from parent hkl_info explicit HKL_data( const HKL_info& hkl_info ); //! constructor: from parent hkl_info and cell HKL_data( const HKL_info& hkl_info, const Cell& cell ); //! [CLIPPER2] constructor: from spacegroup, cell and hkl_sampling HKL_data( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ); //! [CLIPPER2] constructor: from another HKL_data object explicit HKL_data( const HKL_data_base& hkl_data ); //! initialiser: from parent hkl_info and cell void init( const HKL_info& hkl_info, const Cell& cell ); //! [CLIPPER2] initialiser: from spacegroup, cell, and HKL_sampling void init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ); //! [CLIPPER2] initialiser: from another HKL_data object void init( const HKL_data_base& hkl_data ); //! update: synchornize info with parent HKL_info void update(); // type specific methods String type() const { return T::type(); } bool missing(const int& index) const { return list[index].missing(); } void set_null(const int& index) { list[index].set_null(); } int data_size() const { return T::data_size(); } String data_names() const { return T::data_names(); } void data_export( const HKL& hkl, xtype array[] ) const { T datum; get_data( hkl, datum ); datum.data_export( array ); } void data_import( const HKL& hkl, const xtype array[] ) { T datum; datum.data_import( array ); set_data( hkl, datum ); } void mask(const HKL_data_base& mask); // data access methods: by HKL_reference_index //! get data by reflection HKL_reference_index const T& operator[] (const HKL_info::HKL_reference_index& i) const { return list[i.index()]; } //! set data by reflection HKL_reference_index T& operator[] (const HKL_info::HKL_reference_index& i) { return list[i.index()]; } // data access methods: by HKL_reference_coord //! get data by HKL_reference_coord T operator[] (const HKL_info::HKL_reference_coord& ih) const; //! get data by HKL_reference_coord (returns false if no equivalent hkl) bool get_data(const HKL_info::HKL_reference_coord& ih, T& data) const; //! set data by HKL_reference_coord (returns false if no equivalent hkl) bool set_data(const HKL_info::HKL_reference_coord& ih, const T& data); // data access methods: by index //! get data by reflection index const T& operator[] (const int& index) const { return list[index]; } //! set data by reflection index T& operator[] (const int& index) { return list[index]; } // data access methods: by hkl //! get data by hkl (returns missing if no equivalent hkl) T operator[] (const HKL& hkl) const; //! get data by hkl (returns false if no equivalent hkl) bool get_data(const HKL& hkl, T& data) const; //! set data by hkl (returns false if no equivalent hkl) bool set_data(const HKL& hkl, const T& data); // COMPUTATION OPERATORS //! Basic computation: fill this data list by function call template void compute( const C& op ) { for (HKL_info::HKL_reference_index ih=parent_hkl_info->first(); !ih.last(); ih.next()) list[ih.index()] = op( ih ); } //! Unary computation: fill this data list by computation from another template void compute( const HKL_data& src, const C& op ) { for (HKL_info::HKL_reference_index ih=parent_hkl_info->first(); !ih.last(); ih.next()) list[ih.index()] = op( ih, src[ih] ); } //! Binary computation: fill this data list by computation from another template void compute( const HKL_data& src1, const HKL_data& src2, const C& op ) { for (HKL_info::HKL_reference_index ih=parent_hkl_info->first(); !ih.last(); ih.next()) list[ih.index()] = op( ih, src1[ih], src2[ih] ); } // inherited functions lists for documentation purposes //-- const HKL_info& base_hkl_info() const; //-- const Cell& base_cell() const; //-- const ftype invresolsq(const int& index) const; //-- const Range invresolsq_range() const; //-- const int num_obs() const; //-- HKL_reference_index first() const; //-- HKL_reference_index first_data() const; //-- HKL_reference_index& next_data( HKL_reference_index& ih ) const; //! assignment operator: copies the data from another list HKL_data& operator =( const HKL_data& other ); //! assignment operator: assigns a single value to the whole list HKL_data& operator =( const T& value ); void debug() const; protected: // members std::vector list; }; // Template implementations ftype HKL_info::HKL_reference_base::invresolsq( const HKL_data_base& hkldata ) const { return hkldata.invresolsq( index_ ); } /*! Construct the object using a given reflection list and cell. \param hkl_info The reflection list object. */ template HKL_data::HKL_data( const HKL_info& hkl_info ) { init( hkl_info, hkl_info.cell() ); } /*! Construct the object using a given reflection list and cell. \param hkl_info The reflection list object. \param cell The unit cell for this datalist. */ template HKL_data::HKL_data( const HKL_info& hkl_info, const Cell& cell ) { init( hkl_info, cell ); } /*! Construct the object using a given spacegroup, cell, and sampling. \param spacegroup The spacegroup for this datalist. \param cell The unit cell for this datalist. \param hkl_sampling The reflection list description. */ template HKL_data::HKL_data( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ) { init( spacegroup, cell, hkl_sampling ); } /*! Construct the object using a given HKL_data object. The properties of the object (spacegroup, cell, sampling) are the copied, but the actual data is not. \param hkl_data The HKL_data object to provide the data. */ template HKL_data::HKL_data( const HKL_data_base& hkl_data ) { init( hkl_data ); } /*! Initialise the object using a given reflection list and cell. \param hkl_info The reflection list object. \param cell The unit cell for this datalist. */ template void HKL_data::init( const HKL_info& hkl_info, const Cell& cell ) { HKL_data_base::init( hkl_info, cell ); update(); } /*! Initialise the object using a given spacegroup, cell, and sampling. \param spacegroup The spacegroup for this datalist. \param cell The unit cell for this datalist. \param hkl_sampling The reflection list description. */ template void HKL_data::init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling ) { HKL_data_base::init( spacegroup, cell, hkl_sampling ); update(); } /*! Initialise the object using a given HKL_data object. The properties of the object (spacegroup, cell, sampling) are the copied, but the actual data is not. \param hkl_data The HKL_data object to provide the data. */ template void HKL_data::init( const HKL_data_base& hkl_data ) { HKL_data_base::init( hkl_data ); update(); } /*! The datalist is resized if necessary to match the parent. */ template void HKL_data::update() { if ( parent_hkl_info != NULL ) { T null; null.set_null(); list.resize( parent_hkl_info->num_reflections(), null ); } } /*! For each data element, if the corresponding element in \c mask is missing, then that element in this list is also set to missing. \param mask The list to provide the mask. */ template void HKL_data::mask(const HKL_data_base& mask) { T null; null.set_null(); for ( unsigned int i = 0; i < list.size(); i++ ) if ( mask.missing(i) ) list[i] = null; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned. \param ih The reference to the HKL. \return The data, or 'missing'. */ template T HKL_data::operator[] (const HKL_info::HKL_reference_coord& ih) const { if ( ih.index() < 0 ) { T null; null.set_null(); return null; } T data = list[ih.index()]; if ( ih.friedel() ) data.friedel(); data.shift_phase( -ih.hkl().sym_phase_shift( parent_hkl_info->spacegroup().symop(ih.sym()) ) ); return data; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned. \param ih The reference to the HKL. \param data Returned with the value of the data. \return true if the data was returned. */ template bool HKL_data::get_data(const HKL_info::HKL_reference_coord& ih, T& data) const { if ( ih.index() < 0 ) { data.set_null(); return false; } data = list[ih.index()]; if ( ih.friedel() ) data.friedel(); data.shift_phase( -ih.hkl().sym_phase_shift( parent_hkl_info->spacegroup().symop(ih.sym()) ) ); return true; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and data is set to the supplied values, otherwise the function returns false. \param ih The reference to the HKL. \param data Value of the data to set. \return true if the data was set. */ template bool HKL_data::set_data(const HKL_info::HKL_reference_coord& ih, const T& data) { if ( ih.index() < 0 ) return false; T& ldata = list[ih.index()]; ldata = data; ldata.shift_phase( ih.hkl().sym_phase_shift( parent_hkl_info->spacegroup().symop(ih.sym()) ) ); if ( ih.friedel() ) ldata.friedel(); return true; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the data is returned, otherwise the value of 'missing' for the datatype is returned. \param hkl The reflection HKL. \return The data, or 'missing'. */ template T HKL_data::operator[] (const HKL& hkl) const { int index, sym; bool friedel; index = parent_hkl_info->index_of( parent_hkl_info-> find_sym(hkl, sym, friedel) ); if ( index < 0 ) { T null; null.set_null(); return null; } T data = list[index]; if (friedel) data.friedel(); data.shift_phase( -hkl.sym_phase_shift( parent_hkl_info->spacegroup().symop(sym) ) ); return data; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and the supplied datatype is set, otherwise the function returns false. \param hkl The reflection HKL. \param data Returned with the value of the data. \return true if the data was returned. */ template bool HKL_data::get_data(const HKL& hkl, T& data) const { int index, sym; bool friedel; index = parent_hkl_info->index_of( parent_hkl_info-> find_sym(hkl, sym, friedel) ); if ( index < 0 ) { data.set_null(); return false; } data = list[index]; if (friedel) data.friedel(); data.shift_phase( -hkl.sym_phase_shift(parent_hkl_info->spacegroup().symop(sym)) ); return true; } /*! If a symmetry mate of the requested HKL exists in the list, then the correct symmetry transformations are applied and data is set to the supplied values, otherwise the function returns false. \param hkl The reflection HKL. \param data Value of the data to set. \return true if the data was set. */ template bool HKL_data::set_data(const HKL& hkl, const T& data_) { int index, sym; bool friedel; index = parent_hkl_info->index_of( parent_hkl_info-> find_sym(hkl, sym, friedel) ); if ( index < 0 ) { return false; } T& ldata = list[index]; ldata = data_; ldata.shift_phase( hkl.sym_phase_shift(parent_hkl_info->spacegroup().symop(sym)) ); if (friedel) ldata.friedel(); return true; } /*! The data list is copied from the assignment source to the target. If the target does not have a defined HKL_info, then that and the Cell are copied as well. If however the target does have a defined HKL_info the HKL_info objects are compared, and if they do not match an exception is thrown. \param other The datalist to copy. \return This list. */ template HKL_data& HKL_data::operator =( const HKL_data& other ) { if ( parent_hkl_info == NULL ) { init( other ); } else { if ( parent_hkl_info != other.parent_hkl_info ) Message::message( Message_fatal( "HKL_data: mismatched parent HKL_info is assignment" ) ); } list = other.list; return *this; } /*! All values, including missing values, are overwritten by the value. \param value The value to which the list is to be set. */ template HKL_data& HKL_data::operator =( const T& value ) { for ( unsigned int i = 0; i < list.size(); i++ ) list[i] = value; return *this; } template void HKL_data::debug() const { HKL_data_base::debug(); std::cout << "Size " << list.size() << "\n"; } } // namespace clipper #endif clipper/clipper/core/hkl_datatypes.cpp000644 000765 000000 00000005563 11766652736 020363 0ustar00ccbwheel000000 000000 /* hkl_datatypes.cpp: fundamental data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_datatypes.h" namespace clipper { namespace datatypes { // compile template types template class I_sigI; template class I_sigI_ano; template class F_sigF; template class F_sigF_ano; template class E_sigE; template class F_phi; template class Phi_fom; template class ABCD; template class I_sigI; template class I_sigI_ano; template class F_sigF; template class F_sigF_ano; template class E_sigE; template class F_phi; template class Phi_fom; template class ABCD; } // namespace datatypes } // namespace clipper clipper/clipper/core/hkl_datatypes.h000644 000765 000000 00000060467 11766652736 020034 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_datatypes.h Fundamental data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_DATATYPES #define CLIPPER_HKL_DATATYPES #include #include "hkl_data.h" namespace clipper { // Now define some actual datatypes namespace datatypes { //! Reflection data type: I + sigI /*! Note that I_sigI also has methods for returning I_pl(), sigI_pl(), I_mi, sigI_mi(), so you can use this type in any template type where you would use I_sigI_ano. */ template class I_sigI : private Datatype_base { public: I_sigI() { Util::set_null(I_); Util::set_null(sigI_); } I_sigI( const dtype& I, const dtype& sigI ) : I_(I), sigI_(sigI) {} void set_null() { Util::set_null(I_); Util::set_null(sigI_); } static String type() { return "I_sigI"; } void friedel() {} void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(I_) || Util::is_nan(sigI_)); } static int data_size() { return 2; } static String data_names() { return "I sigI"; } void data_export( xtype array[] ) const { array[0] = I(); array[1] = sigI(); } void data_import( const xtype array[] ) { I() = array[0]; sigI() = array[1]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { I_ *= (s*s); sigI_ *= (s*s); } // accessors const dtype& I() const { return I_; } // class I_sigI_ano : private Datatype_base { public: I_sigI_ano() { set_null(); } void set_null() { Util::set_null(I_pl_); Util::set_null(I_mi_); Util::set_null(sigI_pl_); Util::set_null(sigI_mi_); Util::set_null(cov_); } static String type() { return "I_sigI_ano"; } void friedel() { dtype I=I_pl_; I_pl_=I_mi_; I_mi_=I; I=sigI_pl_; sigI_pl_=sigI_mi_; sigI_mi_=I; } void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(I_pl_) && Util::is_nan(I_mi_)); } static int data_size() { return 5; } static String data_names() { return "I+ sigI+ I- sigI- covI+-"; } void data_export( xtype a[] ) const { a[0] = I_pl(); a[1] = sigI_pl(); a[2] = I_mi(); a[3] = sigI_mi(); a[4] = cov(); } void data_import( const xtype a[] ) { I_pl() = a[0]; sigI_pl() = a[1]; I_mi() = a[2]; sigI_mi() = a[3]; cov() = a[4]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { I_pl_ *= (s*s); sigI_pl_ *= (s*s); I_mi_ *= (s*s); sigI_mi_ *= (s*s); cov_ *= (s*s); } // accessors const dtype& I_pl() const { return I_pl_; } // class F_sigF : private Datatype_base { public: F_sigF() { Util::set_null(f_); Util::set_null(sigf_); } F_sigF( const dtype& f, const dtype& sigf ) : f_(f), sigf_(sigf) {} void set_null() { Util::set_null(f_); Util::set_null(sigf_); } static String type() { return "F_sigF"; } void friedel() {} void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(f_) || Util::is_nan(sigf_)); } static int data_size() { return 2; } static String data_names() { return "F sigF"; } void data_export( xtype array[] ) const { array[0] = f(); array[1] = sigf(); } void data_import( const xtype array[] ) { f() = array[0]; sigf() = array[1]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { f_ *= s; sigf_ *= s; } // accessors const dtype& f() const { return f_; } // class F_sigF_ano : private Datatype_base { public: F_sigF_ano() { set_null(); } void set_null() { Util::set_null(f_pl_); Util::set_null(f_mi_); Util::set_null(sigf_pl_); Util::set_null(sigf_mi_); Util::set_null(cov_); } static String type() { return "F_sigF_ano"; } void friedel() { dtype f=f_pl_; f_pl_=f_mi_; f_mi_=f; f=sigf_pl_; sigf_pl_=sigf_mi_; sigf_mi_=f; } void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(f_pl_) && Util::is_nan(f_mi_)); } static int data_size() { return 5; } static String data_names() { return "F+ sigF+ F- sigF- covF+-"; } void data_export( xtype a[] ) const { a[0] = f_pl(); a[1] = sigf_pl(); a[2] = f_mi(); a[3] = sigf_mi(); a[4] = cov(); } void data_import( const xtype a[] ) { f_pl() = a[0]; sigf_pl() = a[1]; f_mi() = a[2]; sigf_mi() = a[3]; cov() = a[4]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { f_pl_ *= s; sigf_pl_ *= s; f_mi_ *= s; sigf_mi_ *= s; cov_ *= (s*s); } // accessors const dtype& f_pl() const { return f_pl_; } // fsigf; clipper::HKL_data esige; esige.compute( fsigf, clipper::data32::Compute_EsigE_from_FsigF() ); \endcode */ template class E_sigE : private Datatype_base { public: E_sigE() { Util::set_null(E_); Util::set_null(sigE_); } E_sigE( const dtype& E, const dtype& sigE ) : E_(E), sigE_(sigE) {} void set_null() { Util::set_null(E_); Util::set_null(sigE_); } static String type() { return "E_sigE"; } void friedel() {} void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(E_) || Util::is_nan(sigE_)); } static int data_size() { return 2; } static String data_names() { return "E sigE"; } void data_export( xtype array[] ) const { array[0] = E(); array[1] = sigE(); } void data_import( const xtype array[] ) { E() = array[0]; sigE() = array[1]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { E_ *= s; sigE_ *= s; } // accessors const dtype& E() const { return E_; } // class E_sigE_ano : private Datatype_base { public: E_sigE_ano() { set_null(); } void set_null() { Util::set_null(E_pl_); Util::set_null(E_mi_); Util::set_null(sigE_pl_); Util::set_null(sigE_mi_); Util::set_null(cov_); } static String type() { return "E_sigE_ano"; } void friedel() { dtype e=E_pl_; E_pl_=E_mi_; E_mi_=e; e=sigE_pl_; sigE_pl_=sigE_mi_; sigE_mi_=e; } void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(E_pl_) && Util::is_nan(E_mi_)); } static int data_size() { return 5; } static String data_names() { return "E+ sigE+ E- sigE- covE+-"; } void data_export( xtype a[] ) const { a[0] = E_pl(); a[1] = sigE_pl(); a[2] = E_mi(); a[3] = sigE_mi(); a[4] = cov(); } void data_import( const xtype a[] ) { E_pl() = a[0]; sigE_pl() = a[1]; E_mi() = a[2]; sigE_mi() = a[3]; cov() = a[4]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { E_pl_ *= s; sigE_pl_ *= s; E_mi_ *= s; sigE_mi_ *= s; cov_ *= (s*s); } // accessors const dtype& E_pl() const { return E_pl_; } // class F_phi : private Datatype_base { public: F_phi() { Util::set_null(f_); Util::set_null(phi_); } F_phi( const dtype& f, const dtype& phi ) : f_(f), phi_(phi) {} void set_null() { Util::set_null(f_); Util::set_null(phi_); } static String type() { return "F_phi"; } void friedel() { if (!Util::is_nan(phi_)) phi_=-phi_; } void shift_phase(const ftype& dphi) { if (!Util::is_nan(phi_)) phi_+=dphi; } bool missing() const { return (Util::is_nan(f_) || Util::is_nan(phi_)); } static int data_size() { return 2; } static String data_names() { return "F phi"; } void data_export( xtype array[] ) const { array[0] = f(); array[1] = phi(); } void data_import( const xtype array[] ) { f() = array[0]; phi() = array[1]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { f_ *= s; } // accessors const dtype& f() const { return f_; } // c) { f_=std::abs(c); phi_=std::arg(c); } //! convert to complex operator std::complex() const { return std::polar(f_, phi_); } //! resolve along phase direction dtype resolve(const dtype phi) { return f_ * cos( phi_ - phi ); } //! tidy up so that real part is positive and phase 0...twopi const F_phi& norm() { if ( f_ < 0.0 ) { f_ = -f_; phi_ += Util::pi(); } phi_ = Util::mod( phi_, Util::twopi() ); return *this; } private: dtype f_,phi_; }; //! Reflection data type: best phi + fom template class Phi_fom : private Datatype_base { public: Phi_fom() { Util::set_null(phi_); Util::set_null(fom_); } Phi_fom( const dtype& phi, const dtype& fom ) : phi_(phi), fom_(fom) {} void set_null() { Util::set_null(phi_); Util::set_null(fom_); } static String type() { return "Phi_fom"; } void friedel() { if (!Util::is_nan(phi_)) phi_=-phi_; } void shift_phase(const ftype& dphi) { if (!Util::is_nan(phi_)) phi_+=dphi; } bool missing() const { return (Util::is_nan(phi_) || Util::is_nan(fom_)); } static int data_size() { return 2; } static String data_names() { return "phi fom"; } void data_export( xtype array[] ) const { array[0] = phi(); array[1] = fom(); } void data_import( const xtype array[] ) { phi() = array[0]; fom() = array[1]; } // accessors const dtype& phi() const { return phi_; } // class ABCD : private Datatype_base { public: ABCD() { Util::set_null(a_); Util::set_null(b_); Util::set_null(c_); Util::set_null(d_); } ABCD( const dtype& a, const dtype& b, const dtype& c, const dtype& d ) : a_(a), b_(b), c_(c), d_(d) {} void set_null() { Util::set_null(a_); Util::set_null(b_); Util::set_null(c_); Util::set_null(d_); } static String type() { return "ABCD"; } void friedel() { if ( !missing() ) { b_=-b_; d_=-d_; } } void shift_phase(const ftype& dphi) { if ( !missing() ) { ftype cosd,sind; dtype a1, b1, c1, d1; cosd = cos(dphi); sind = sin(dphi); a1 = a_*cosd - b_*sind; b1 = a_*sind + b_*cosd; cosd = cos(2.0*dphi); sind = sin(2.0*dphi); c1 = c_*cosd - d_*sind; d1 = c_*sind + d_*cosd; a_ = a1; b_ = b1; c_ = c1; d_ = d1; } } bool missing() const { return (Util::is_nan(a_) || Util::is_nan(b_) || Util::is_nan(c_) || Util::is_nan(d_)); } static int data_size() { return 4; } static String data_names() { return "A B C D"; } void data_export( xtype array[] ) const { array[0] = a(); array[1] = b(); array[2] = c(); array[3] = d(); } void data_import( const xtype array[] ) { a() = array[0]; b() = array[1]; c() = array[2]; d() = array[3]; } // accessors const dtype& a() const { return a_; } // class D_sigD : private Datatype_base { public: D_sigD() { Util::set_null(d_); Util::set_null(sigd_); } D_sigD( const dtype& d, const dtype& sigd ) : d_(d), sigd_(sigd) {} void set_null() { Util::set_null(d_); Util::set_null(sigd_); } static String type() { return "D_sigD"; } void friedel() { d_ = -d_; } void shift_phase(const ftype&) {} bool missing() const { return (Util::is_nan(d_) || Util::is_nan(sigd_)); } static int data_size() { return 2; } static String data_names() { return "Dano sigDano"; } void data_export( xtype array[] ) const { array[0] = d(); array[1] = sigd(); } void data_import( const xtype array[] ) { d() = array[0]; sigd() = array[1]; } //! this type is scalable - apply magnitude scale factor void scale(const ftype& s) { d_ *= s; sigd_ *= s; } // accessors const dtype& d() const { return d_; } // I_sigI; //!< datatype typedef clipper::datatypes::I_sigI_ano I_sigI_ano; //!< datatype typedef clipper::datatypes::F_sigF F_sigF; //!< datatype typedef clipper::datatypes::F_sigF_ano F_sigF_ano; //!< datatype typedef clipper::datatypes::E_sigE E_sigE; //!< datatype typedef clipper::datatypes::F_phi F_phi; //!< datatype typedef clipper::datatypes::Phi_fom Phi_fom; //!< datatype typedef clipper::datatypes::ABCD ABCD; //!< datatype typedef clipper::datatypes::Flag Flag; //!< datatype typedef clipper::datatypes::Flag_bool Flag_bool; //!< datatype typedef clipper::datatypes::D_sigD D_sigD; //!< datatype } namespace data64 { typedef clipper::datatypes::I_sigI I_sigI; //!< datatype typedef clipper::datatypes::I_sigI_ano I_sigI_ano; //!< datatype typedef clipper::datatypes::F_sigF F_sigF; //!< datatype typedef clipper::datatypes::F_sigF_ano F_sigF_ano; //!< datatype typedef clipper::datatypes::E_sigE E_sigE; //!< datatype typedef clipper::datatypes::F_phi F_phi; //!< datatype typedef clipper::datatypes::Phi_fom Phi_fom; //!< datatype typedef clipper::datatypes::ABCD ABCD; //!< datatype typedef clipper::datatypes::Flag Flag; //!< datatype typedef clipper::datatypes::Flag_bool Flag_bool; //!< datatype typedef clipper::datatypes::D_sigD D_sigD; //!< datatype } } // namespace clipper #endif clipper/clipper/core/hkl_info.cpp000644 000765 000000 00000022735 11766652736 017320 0ustar00ccbwheel000000 000000 /* hkl_info.cpp: class file for hkl_info class + children */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_info.h" namespace clipper { Message_fatal message_recip_asu_error( "HKL_info: find_sym reciprocal space ASU error" ); Message_ctor message_ctor_hkl_info( " [HKL_info: constructed]" ); // methods for 'HKL_info' // private methods: /*! Update all the lookup tables to be consistent with the modified reflection list */ void HKL_info::update_hkl_list() { lookup.init( hkl ); hkl_class_lookup.resize( num_reflections() ); invresolsq_lookup.resize( num_reflections() ); invresolsq_range_ = Range(); for ( int i = 0; i < num_reflections(); i++ ) { hkl_class_lookup[i] = spacegroup_.hkl_class( hkl_of( i ) ); invresolsq_lookup[i] = hkl_of( i ).invresolsq( cell_ ); invresolsq_range_.include( invresolsq_lookup[i] ); } } // public methods: // constructors/destructor HKL_info::HKL_info() { Message::message( message_ctor_hkl_info ); } /*! Construct and initialise HKL_info object. This updates the spacegroup and cell and clears the reflection list. The resolution is used as a rejection criterion for reflections - no HKL will be stored beyond the given limit. Initially there are no reflections in the reflection list: see generate_hkl_list(). If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available. \param spacegroup The spacegroup. \param cell The unit cell. \param resolution The resolution limit. */ HKL_info::HKL_info( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate ) { init( spacegroup, cell, resolution, generate ); Message::message( message_ctor_hkl_info ); } /*! Initialise the HKL_info object. This updates the spacegroup and cell and clears the reflection list. The resolution is used as a rejection criterion for reflections - no HKL will be stored beyond the given limit. Initially there are no reflections in the reflection list: see generate_hkl_list(). If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available. \param spacegroup The spacegroup. \param cell The unit cell. \param resolution The resolution limit. \param generate If true, a reflection list will be generated for an ASU. */ void HKL_info::init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate ) { // set spacegroup and cell spacegroup_ = spacegroup; cell_ = cell; resolution_ = resolution; // check parameters if ( is_null() ) return; // Create the intergised symops (grid irrelevent) Grid g( 24, 24, 24 ); isymop.resize( spacegroup_.num_symops() ); for ( int sym = 0; sym < spacegroup_.num_symops(); sym++ ) isymop[sym] = Isymop( spacegroup_.symop(sym), g ); // reflection lists hkl.clear(); if ( generate ) generate_hkl_list(); update_hkl_list(); } /*! Initialise the HKL_info object. This updates the spacegroup and cell and clears the reflection list. The HKL_sampling determines the reflection list. If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available. \param spacegroup The spacegroup. \param cell The unit cell. \param hkl_sampling The resolution limit. \param generate If true, a reflection list will be generated for an ASU. */ void HKL_info::init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling, const bool& generate ) { // set spacegroup and cell spacegroup_ = spacegroup; cell_ = cell; hkl_sampling_ = hkl_sampling; // check parameters if ( spacegroup_.is_null() || cell_.is_null() || hkl_sampling_.is_null() ) return; // estimate resolution resolution_ = hkl_sampling.resolution( cell ); // Create the intergised symops (grid irrelevent) Grid g( 24, 24, 24 ); isymop.resize( spacegroup_.num_symops() ); for ( int sym = 0; sym < spacegroup_.num_symops(); sym++ ) isymop[sym] = Isymop( spacegroup_.symop(sym), g ); // reflection lists hkl.clear(); if ( generate ) { std::vector add; // make a reflection list for the given refln sampling HKL lim = hkl_sampling.hkl_limit(); HKL rfl; // make a list of valid reflections for (rfl.h()=-lim.h(); rfl.h()<=lim.h(); rfl.h()++) for (rfl.k()=-lim.k(); rfl.k()<=lim.k(); rfl.k()++) for (rfl.l()=-lim.l(); rfl.l()<=lim.l(); rfl.l()++) if ( spacegroup_.recip_asu(rfl) && hkl_sampling.in_resolution( rfl ) && !( spacegroup_.hkl_class(rfl).sys_abs() ) ) add.push_back(rfl); // update the reflection data lists add_hkl_list( add ); } update_hkl_list(); } /*! \return true if the object has not been initalised. */ bool HKL_info::is_null() const { return ( spacegroup_.is_null() || cell_.is_null() || resolution_.is_null() ); } /*! Using current cell, spacegroup, resolution. */ void HKL_info::generate_hkl_list() { std::vector add; // make a reflection list for the given cell, symm and resolution /* TO MAKE A BOX TO HOLD A SPHERE IN REAL OR RECIPROCAL SPACE In reciprocal space, use the real space cell dimension / resolution In real space, use the recip space dimension * radius */ HKL rfl; int hmax = int(cell_.descr().a()/resolution_.limit()); int kmax = int(cell_.descr().b()/resolution_.limit()); int lmax = int(cell_.descr().c()/resolution_.limit()); ftype s_lim = resolution_.invresolsq_limit(); // make a list of valid reflections for (rfl.h()=-hmax; rfl.h()<=hmax; rfl.h()++) for (rfl.k()=-kmax; rfl.k()<=kmax; rfl.k()++) for (rfl.l()=-lmax; rfl.l()<=lmax; rfl.l()++) if ( spacegroup_.recip_asu(rfl) && rfl.invresolsq(cell_) < s_lim && !( spacegroup_.hkl_class(rfl).sys_abs() ) ) add.push_back(rfl); // update the reflection data lists hkl.clear(); add_hkl_list( add ); } /*! The new HKLs are transformed to the default reciprocal ASU, and added to the reflection list. Duplicates and reflections outside the resoluution limit are ignored. Then the fast lookup tables for HKL, invresolsq, and reflection class are rebuilt. \param add The list of new reflections to add. */ void HKL_info::add_hkl_list( const std::vector& add ) { HKL equiv; int sym; bool friedel; for ( int i = 0; i < add.size(); i++ ) { if ( add[i].invresolsq( cell_ ) <= resolution_.invresolsq_limit() ) { equiv = find_sym( add[i], sym, friedel ); if ( lookup.index_of( equiv ) < 0 ) hkl.push_back( equiv ); } } update_hkl_list(); } /*! Returns the index of the reflection, the sym no. and Friedel flag. \internal */ HKL HKL_info::find_sym( const HKL& rfl, int& sym, bool& friedel ) const { // find the symmetry operator mapping hkl into the reflection // list and determine the friedel flag HKL equiv; // now find the symop which gives a reflection from the list for (sym = 0; sym < spacegroup_.num_primops(); sym++) { equiv = rfl.transform(isymop[sym]); if ( spacegroup_.recip_asu(equiv) ) { friedel = false; return equiv; } equiv = -equiv; if ( spacegroup_.recip_asu(equiv) ) { friedel = true ; return equiv; } } Message::message( message_recip_asu_error ); return equiv; } void HKL_info::debug() const { std::cout << "Num reflns " << hkl.size() << "\n"; } } // namespace clipper clipper/clipper/core/hkl_info.h000644 000765 000000 00000026462 11766652736 016766 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_info.h Header file for hkl list class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_INFO #define CLIPPER_HKL_INFO #include "hkl_lookup.h" namespace clipper { class HKL_data_base; //! HKL list container and tree root /*! This object contains contains a reflection list, and all the properties on which such a list depends, i.e. spacegroup, cell, resolution. It also keeps a fast reflection lookup list and lookup lists for resolutions and reflection classes. */ class HKL_info { public: //! null constructor HKL_info(); //! constructor: Takes spacegroup, cell, and resolution HKL_info( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate = false ); //! initialiser: Takes spacegroup, cell, and resolution void init( const Spacegroup& spacegroup, const Cell& cell, const Resolution& resolution, const bool& generate = false ); //! initialiser: Takes spacegroup, cell, and HKL_sampling void init( const Spacegroup& spacegroup, const Cell& cell, const HKL_sampling& hkl_sampling, const bool& generate = true ); //! test if object has been initialised bool is_null() const; //! get the cell const Cell& cell() const { return cell_; } //! get the spacegroup const Spacegroup& spacegroup() const { return spacegroup_; } //! [CLIPPER2] get HKL_sampling const HKL_sampling& hkl_sampling() const { return hkl_sampling_; } //! get the resolution const Resolution& resolution() const { return resolution_; } //! synthesize hkl list void generate_hkl_list(); //! add new reflections to the list void add_hkl_list( const std::vector& add ); //! get number of reflections in the object inline int num_reflections() const { return hkl.size(); } //! reflection hkl from index /*! \param index The index. \return The corresponding HKL. */ inline const HKL& hkl_of( const int& index ) const { return hkl[index]; } //! reflection index from hkl /*! This does not check symmetry equivalents (see find_sym). \param rfl The HKL. \return The index, or -1 if it does not exist. */ inline int index_of( const HKL& rfl ) const { return lookup.index_of( rfl ); } //! get reflection resolution using lookup inline const ftype32& invresolsq( const int& index ) const { return invresolsq_lookup[index]; } //! get resolution limits of the list inline const Range& invresolsq_range() const { return invresolsq_range_; } //! get reflection class using lookup const HKL_class& hkl_class( const int& index ) const { return hkl_class_lookup[index]; } //! find symop no and friedel to bring an HKL into ASU HKL find_sym( const HKL& rfl, int& sym, bool& friedel ) const; //! HKL reference base class /*! This is a reference to an HKL. It forms a base class for index-like and coordinate-like HKL references. If you write a method which will work with either, then specify this instead of either of the derived classed. \internal */ class HKL_reference_base { public: //! return the parent HKL_info inline const HKL_info& base_hkl_info() const { return *hklinfo; } //! return the current index (-1 if invalid) inline const int& index() const { return index_; } //! return the inv resol sq for the reflection (assumes index valid) inline ftype invresolsq( const HKL_data_base& hkldata ) const; //! return the inv resol sq for the reflection (assumes index valid) inline ftype invresolsq() const { return hklinfo->invresolsq( index_ ); } //! test if index has gone past last reflection inline bool last() const { return ( index_ >= hklinfo->num_reflections() ); } protected: const HKL_info* hklinfo; int index_; }; //! HKL reference with index-like behaviour /*! This is a reference to an HKL. It behaves like a simple index into the reflection list, but can be easily converted into an HKL as and when required. It also implements methods for iterating through a reflection list. \note The following methods are inherited from HKL_reference_base but are documented here for convenience: base_hkl_info(), index(), invresolsq(), last(). */ class HKL_reference_index : public HKL_reference_base { public: //! Null constructor HKL_reference_index() {} //! Constructor: takes parent HKL_info and initial index HKL_reference_index( const HKL_info& hklinfo_, const int& index ) { hklinfo = &hklinfo_; index_ = index; } //! return the current HKL inline const HKL& hkl() const { return hklinfo->hkl_of( index_ ); } //! return the reflection class for the reflection inline const HKL_class& hkl_class() const { return hklinfo->hkl_class( index_ ); } //! increment to next reflection inline HKL_reference_index& next() { index_++; return *this; } // inherited functions listed for documentation purposes //-- const HKL_info& base_hkl_info() const; //-- const int& index() const; //-- const ftype invresolsq() const; //-- bool last() const; }; //! HKL reference with coord-like behaviour /*! This is a reference to an HKL. It behaves like an HKL, but also stores the index of the corresponding reflection in the reflection list, if it exists, and the symmetry and friedel operators required to get there. \note The following methods are inherited from HKL_reference_base but are documented here for convenience: base_hkl_info(), index(), invresolsq(), last(). */ class HKL_reference_coord : public HKL_reference_base { public: //! Null constructor HKL_reference_coord() {} //! Constructor: takes parent HKL_info and initial HKL HKL_reference_coord( const HKL_info& hklinfo_, const HKL& hkl ) { hklinfo = &hklinfo_; hkl_ = hkl; index_ = hklinfo->index_of( hklinfo->find_sym( hkl_, sym_, friedel_ ) ); if ( index_ < 0 ) Message::message( Message_fatal( "HKL_reference_coord: hkl not found" ) ); } //! return the current HKL inline const HKL& hkl() const { return hkl_; } //! get current symop number inline const int& sym() const { return sym_; } //! get current friedel flag inline const bool& friedel() const { return friedel_; } //! assign from HKL /*! The new HKL must exist in the reflection list. The calculation is optimised for the case when the new HKL is near the old one. */ inline HKL_reference_coord& set_hkl( const HKL& hkl__ ) { hkl_ = hkl__; HKL equiv = hkl__.transform(hklinfo->isymop[sym_]); if ( friedel_ ) equiv = -equiv; index_ = hklinfo->index_of( equiv ); if ( index_ < 0 ) index_ = hklinfo->index_of( hklinfo->find_sym( hkl_, sym_, friedel_ ) ); return *this; } //! increment to next reflection inline HKL_reference_coord& next() { sym_ = 0; friedel_ = false; index_++; if ( !last() ) hkl_ = hklinfo->hkl_of( index_ ); return *this; } // increment h,k,l inline HKL_reference_coord& next_h() { hkl_.h()++; set_hkl( hkl_ ); return *this; } //!< increment h inline HKL_reference_coord& next_k() { hkl_.k()++; set_hkl( hkl_ ); return *this; } //!< increment k inline HKL_reference_coord& next_l() { hkl_.l()++; set_hkl( hkl_ ); return *this; } //!< increment l inline HKL_reference_coord& prev_h() { hkl_.h()--; set_hkl( hkl_ ); return *this; } //!< decrement h inline HKL_reference_coord& prev_k() { hkl_.k()--; set_hkl( hkl_ ); return *this; } //!< decrement k inline HKL_reference_coord& prev_l() { hkl_.l()--; set_hkl( hkl_ ); return *this; } //!< decrement l //! operator assign from HKL inline HKL_reference_coord& operator =( const HKL& hkl__ ) { return set_hkl( hkl__ ); } // inherited functions listed for documentation purposes //-- const HKL_info& base_hkl_info() const; //-- const int& index() const; //-- const ftype invresolsq() const; //-- bool last() const; protected: HKL hkl_; int sym_; bool friedel_; }; //! return HKL_reference_index pointing to first reflection HKL_reference_index first() const { return HKL_reference_index( *this, 0 ); } void debug() const; protected: Spacegroup spacegroup_; //!< spacegroup Cell cell_; //!< unit cell HKL_sampling hkl_sampling_; //!< hkl sampling Resolution resolution_; //!< resolution limit std::vector isymop; //!< integer symops //! the reflection list std::vector hkl; //! fast epsilon/centricity lookup table std::vector hkl_class_lookup; //! fast resolution lookup table std::vector invresolsq_lookup; //! fast reflection lookup table HKL_lookup lookup; //! resolution limit of the current reflection list Range invresolsq_range_; // internal methods: //! finalise reflection list \internal void update_hkl_list(); friend class HKL_info::HKL_reference_base; friend class HKL_info::HKL_reference_index; friend class HKL_info::HKL_reference_coord; }; } // namespace clipper #endif clipper/clipper/core/hkl_lookup.cpp000644 000765 000000 00000011534 11766652736 017671 0ustar00ccbwheel000000 000000 /* hkl_lookup.cpp: class file for reflection data lookup */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_lookup.h" namespace clipper { void HKL_lookup::init(const std::vector& hkl) { // generate an efficient 3-d lookup table for finding a reflection // given its index. We could use hash_map, but this approach is // more efficient and uses far less memory int i, h, k; if ( hkl.size() == 0 ) return; // make h lookup table for (i=0; i= h_ptr.min ) h_ptr.p.resize( h_ptr.max - h_ptr.min + 1 ); // now add k lists // make k lookup tables for (i=0; i= k_ptr.min ) k_ptr.p.resize( k_ptr.max - k_ptr.min + 1 ); // now add l lists } // make l lookup tables for (i=0; i= l_ptr.min ) l_ptr.p.resize( l_ptr.max - l_ptr.min + 1, -1 ); } } // now fill in the data for (i=0; i= h_ptr.min && h <= h_ptr.max ) { const klookup& k_ptr = h_ptr.p[h - h_ptr.min]; if ( k >= k_ptr.min && k <= k_ptr.max ) { const llookup& l_ptr = k_ptr.p[k - k_ptr.min]; if ( l >= l_ptr.min && l <= l_ptr.max ) { return l_ptr.p[ l - l_ptr.min ]; } } } // if not found, return -1 return -1; } void HKL_lookup::debug() { int size=0, h, k; for (h=h_ptr.min; h<=h_ptr.max; h++) { klookup& k_ptr = h_ptr.p[h - h_ptr.min]; for (k=k_ptr.min; k<=k_ptr.max; k++) { llookup& l_ptr = k_ptr.p[k - k_ptr.min]; size+=l_ptr.p.size(); } } std::cout << "lookup: size " << size << "\n"; } } // namespace clipper clipper/clipper/core/hkl_lookup.h000644 000765 000000 00000006216 11766652736 017337 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_lookup.h Header file for reflection lookup class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_LOOKUP #define CLIPPER_HKL_LOOKUP #include "coords.h" namespace clipper { //! Fast reflection lookup object /*! This version uses a ragged array index to get reflection indices from Miller indices. */ class HKL_lookup { public: //! initialise: make a reflection index for a list of HKLs void init(const std::vector& hkl); //! lookup function int index_of(const HKL& rfl) const; void debug(); struct llookup { int min, max; std::vector p; llookup() {min=32000;max=-32000;} }; //!< lookup on l struct klookup { int min, max; std::vector p; klookup() {min=32000;max=-32000;} }; //!< lookup on k struct hlookup { int min, max; std::vector p; hlookup() {min=32000;max=-32000;} }; //!< lookup on h private: //! pointer to first list hlookup h_ptr; }; } // namespace clipper #endif clipper/clipper/core/hkl_operators.cpp000644 000765 000000 00000036306 11766652736 020402 0ustar00ccbwheel000000 000000 /* hkl_operators.cpp: HKL_data operators for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "hkl_operators.h" namespace clipper { namespace datatypes { HKL_data operator &( const HKL_data_base& d1, const HKL_data_base& d2 ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( !d1.missing(i) ) && ( !d2.missing(i) ); return result; } HKL_data operator |( const HKL_data_base& d1, const HKL_data_base& d2 ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( !d1.missing(i) ) || ( !d2.missing(i) ); return result; } HKL_data operator ^( const HKL_data_base& d1, const HKL_data_base& d2 ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( !d1.missing(i) ) ^ ( !d2.missing(i) ); return result; } HKL_data operator !( const HKL_data_base& d1 ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = d1.missing(i); return result; } HKL_data operator ==( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() == n ); return result; } HKL_data operator !=( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() != n ); return result; } HKL_data operator >=( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() >= n ); return result; } HKL_data operator <=( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() <= n ); return result; } HKL_data operator >( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() > n ); return result; } HKL_data operator <( const HKL_data& d1, const int& n ) { HKL_data result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) result[i].flag() = ( d1[i].flag() < n ); return result; } template F_phi operator +( const F_phi& d1, const F_phi& d2 ) { return clipper::datatypes::F_phi( std::complex(d1) + std::complex(d2) ); } template F_phi operator -( const F_phi& d1, const F_phi& d2 ) { return clipper::datatypes::F_phi( std::complex(d1) - std::complex(d2) ); } template F_phi operator -( const F_phi& d1 ) { return clipper::datatypes::F_phi( -std::complex(d1) ); } template ABCD operator +( const ABCD& d1, const ABCD& d2 ) { ABCD result; result.a() = d1.a() + d2.a(); result.b() = d1.b() + d2.b(); result.c() = d1.c() + d2.c(); result.d() = d1.d() + d2.d(); return result; } template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ) { HKL_data > result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) if ( !d1.missing(i) && !d2.missing(i) ) result[i] = clipper::datatypes::F_phi( std::complex(d1[i]) + std::complex(d2[i]) ); return result; } template HKL_data > operator -( const HKL_data >& d1, const HKL_data >& d2 ) { HKL_data > result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) if ( !d1.missing(i) && !d2.missing(i) ) result[i] = clipper::datatypes::F_phi( std::complex(d1[i]) - std::complex(d2[i]) ); return result; } template HKL_data > operator *( const HKL_data >& d1, const ftype& s ) { HKL_data > result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) if ( !d1.missing(i) ) { result[i] = d1[i]; result[i].scale(s); } return result; } template HKL_data > operator -( const HKL_data >& d1 ) { HKL_data > result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) if ( !d1.missing(i) ) result[i] = clipper::datatypes::F_phi( -std::complex(d1[i]) ); return result; } template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ) { HKL_data > result( d1.base_hkl_info(), d1.base_cell() ); for ( int i = 0; i < d1.base_hkl_info().num_reflections(); i++ ) if ( !d1.missing(i) && !d2.missing(i) ) { result[i].a() = d1[i].a() + d2[i].a(); result[i].b() = d1[i].b() + d2[i].b(); result[i].c() = d1[i].c() + d2[i].c(); result[i].d() = d1[i].d() + d2[i].d(); } return result; } // compile template types template F_phi operator +( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1 ); template ABCD operator +( const ABCD& d1, const ABCD& d2 ); template F_phi operator +( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1 ); template ABCD operator +( const ABCD& d1, const ABCD& d2 ); template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator -( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator *( const HKL_data >& d1, const ftype& s ); template HKL_data > operator *( const ftype& s, const HKL_data >& d1 ); template HKL_data > operator -( const HKL_data >& d1 ); template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator -( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator *( const HKL_data >& d1, const ftype& s ); template HKL_data > operator *( const ftype& s, const HKL_data >& d1 ); template HKL_data > operator -( const HKL_data >& d1 ); template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); } // namespace datatypes template LogPhaseProb::LogPhaseProb( const HKL_class& hkl_class ) { if ( hkl_class.centric() ) { pmin = Util::mod( Util::intr( N*hkl_class.allowed()/Util::twopi() ), N/2 ); pinc = N/2; q.resize( 2, 0.0 ); } else { pmin = 0; pinc = 1; q.resize( N, 0.0 ); } } template template void LogPhaseProb::set_abcd( const datatypes::ABCD& abcd ) { if ( !abcd.missing() ) { ftype c, s; for ( int p = 0; p < q.size(); p++ ) { c = cos( phase(p) ); s = sin( phase(p) ); q[p] = abcd.a()*c + abcd.b()*s + abcd.c()*(c*c-s*s) + abcd.d()*(2.0*c*s); } } else { for ( int p = 0; p < q.size(); p++ ) q[p] = 0.0; } } template template void LogPhaseProb::get_abcd( datatypes::ABCD& abcd ) const { ftype q0, q1, c, s; q0 = 0.0; for ( int p = 0; p < q.size(); p++ ) q0 += q[p]; q0 /= double( q.size() ); abcd.a() = abcd.b() = abcd.c() = abcd.d() = 0.0; for ( int p = 0; p < q.size(); p++ ) { q1 = ( q[p] - q0 ) / double( (pinc==1) ? (N/2) : 2 ); c = cos( phase(p) ); s = sin( phase(p) ); abcd.a() += q1 * c; abcd.b() += q1 * s; abcd.c() += q1 * (c*c-s*s); abcd.d() += q1 * (2.0*c*s); } } template template void LogPhaseProb::set_phi_fom( const datatypes::Phi_fom& phifom ) { if ( !phifom.missing() ) { dtype x = Util::min( phifom.fom(), dtype(0.999999) ); if ( pinc != 1 ) x = Util::atanh( x ); else x = Util::invsim( x ); for ( int p = 0; p < q.size(); p++ ) q[p] = x*cos( phase(p) - phifom.phi() ); } else { for ( int p = 0; p < q.size(); p++ ) q[p] = 0.0; } } template template void LogPhaseProb::get_phi_fom( datatypes::Phi_fom& phifom ) const { Range qrange( -700.0, 700.0 ); ftype s, a, b, q0, pq; s = a = b = q0 = 0.0; for ( int p = 0; p < q.size(); p++ ) q0 += q[p]; q0 /= double( q.size() ); for ( int p = 0; p < q.size(); p++ ) { pq = exp( qrange.truncate(q[p] - q0) ); s += pq; a += pq * cos( phase(p) ); b += pq * sin( phase(p) ); } std::complex pw( a/s, b/s ); phifom.phi() = std::arg( pw ); phifom.fom() = std::abs( pw ); } template class LogPhaseProb<24>; template void LogPhaseProb<24>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<24>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<24>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<24>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template void LogPhaseProb<24>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<24>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<24>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<24>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template class LogPhaseProb<72>; template void LogPhaseProb<72>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<72>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<72>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<72>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template void LogPhaseProb<72>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<72>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<72>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<72>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template class LogPhaseProb<180>; template void LogPhaseProb<180>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<180>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<180>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<180>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template void LogPhaseProb<180>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<180>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<180>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<180>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template class LogPhaseProb<360>; template void LogPhaseProb<360>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<360>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<360>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<360>::get_phi_fom( datatypes::Phi_fom& phifom ) const; template void LogPhaseProb<360>::set_abcd(const datatypes::ABCD& abcd); template void LogPhaseProb<360>::get_abcd(datatypes::ABCD& abcd) const; template void LogPhaseProb<360>::set_phi_fom( const datatypes::Phi_fom& phifom ); template void LogPhaseProb<360>::get_phi_fom( datatypes::Phi_fom& phifom ) const; } // namespace clipper clipper/clipper/core/hkl_operators.h000644 000765 000000 00000013640 11766652736 020043 0ustar00ccbwheel000000 000000 /*! \file lib/hkl_operators.h HKL_data operators for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_HKL_OPERATORS #define CLIPPER_HKL_OPERATORS #include "hkl_datatypes.h" namespace clipper { namespace datatypes { // logical operators HKL_data operator &( const HKL_data_base& d1, const HKL_data_base& d2 ); HKL_data operator |( const HKL_data_base& d1, const HKL_data_base& d2 ); HKL_data operator ^( const HKL_data_base& d1, const HKL_data_base& d2 ); HKL_data operator !( const HKL_data_base& d1 ); HKL_data operator ==( const HKL_data& d1, const int& n ); HKL_data operator !=( const HKL_data& d1, const int& n ); HKL_data operator >=( const HKL_data& d1, const int& n ); HKL_data operator <=( const HKL_data& d1, const int& n ); HKL_data operator >( const HKL_data& d1, const int& n ); HKL_data operator <( const HKL_data& d1, const int& n ); // individual data operators template F_phi operator +( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1, const F_phi& d2 ); template F_phi operator -( const F_phi& d1 ); template ABCD operator +( const ABCD& d1, const ABCD& d2 ); // data list operators template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator -( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator *( const HKL_data >& d1, const ftype& s ); template HKL_data > operator -( const HKL_data >& d1 ); template HKL_data > operator +( const HKL_data >& d1, const HKL_data >& d2 ); template HKL_data > operator *( const ftype& s, const HKL_data >& d1 ) { return d1*s; } } // namespace datatypes //! Log phase probability distribution object /*! This object is used to store and manipulate phase log-probability distributions. Centrics are handled by two values on the phase circle, acentrics by a list of values. The values can be indexed like and array. The phase() function returns the phase corresponding to the given array index. Conversion to and from Hendrickson-Lattman coefficients is provided. The object is templatised on the sampling of the phase circle. */ template class LogPhaseProb { public: //! constructor: from HKL class LogPhaseProb( const HKL_class& hkl_class ); //! set HL coeffs template void set_abcd( const datatypes::ABCD& abcd ); //! get HL coeffs template void get_abcd( datatypes::ABCD& abcd ) const; //! set phi/fom template void set_phi_fom( const datatypes::Phi_fom& phifom ); //! get phi/fom template void get_phi_fom( datatypes::Phi_fom& phifom ) const; //! get log probability const ftype& operator[] ( const int& p ) const { return q[p]; } //! set log probability ftype& operator[] ( const int& p ) { return q[p]; } //! return phase associated with index ftype phase( const int& p ) const { return Util::twopi()*ftype(p*pinc+pmin)/ftype(N); } int size() const { return q.size(); } //!< return num. of phases static int sampling() { return N; } //!< return phase sampling private: int pmin, pinc; std::vector q; }; } // namespace clipper #endif clipper/clipper/core/Makefile.am000644 000765 000000 00000004054 12506727731 017040 0ustar00ccbwheel000000 000000 # Copyright 2003 # For licence conditions, see the file COPYING in the distribution lib_LTLIBRARIES = libclipper-core.la libclipper_core_la_LDFLAGS = @VERSION_INFO@ libclipper_core_la_LIBADD = $(FFTW2_LIBS) $(PTHREAD_LIBS) libclipper_core_la_CPPFLAGS = $(PTHREAD_CFLAGS) libclipper_core_la_SOURCES = \ atomsf.cpp coords.cpp nxmap_operator.cpp \ cell.cpp derivs.cpp ramachandran.cpp \ clipper_instance.cpp fftmap.cpp resol_basisfn.cpp \ clipper_memory.cpp fftmap_sparse.cpp resol_fn.cpp \ clipper_message.cpp hkl_compute.cpp resol_targetfn.cpp \ clipper_stats.cpp hkl_data.cpp rotation.cpp \ clipper_test.cpp hkl_datatypes.cpp spacegroup.cpp \ clipper_types.cpp hkl_info.cpp spacegroup_data.cpp \ clipper_util.cpp hkl_lookup.cpp symop.cpp \ container.cpp hkl_operators.cpp container_hkl.cpp \ map_interp.cpp container_map.cpp map_utils.cpp \ xmap.cpp container_types.cpp nxmap.cpp \ clipper_thread.cpp test_core.cpp test_data.cpp library_includedir=$(pkgincludedir)/core library_include_HEADERS = \ atomsf.h container_types.h nxmap_operator.h \ cell.h coords.h ramachandran.h \ clipper_instance.h derivs.h resol_basisfn.h \ clipper_memory.h fftmap.h resol_fn.h \ clipper_message.h fftmap_sparse.h resol_targetfn.h \ clipper_precision.h hkl_compute.h rotation.h \ clipper_stats.h hkl_data.h spacegroup.h \ clipper_sysdep.h hkl_datatypes.h spacegroup_data.h \ clipper_test.h hkl_info.h symop.h \ clipper_types.h hkl_lookup.h clipper_util.h \ hkl_operators.h container.h map_interp.h \ xmap.h container_hkl.h map_utils.h \ container_map.h nxmap.h clipper_thread.h \ test_core.h test_data.h clipper/clipper/core/Makefile.in000644 000765 000000 00000223457 12506727731 017063 0ustar00ccbwheel000000 000000 # Makefile.in generated by automake 1.13.4 from Makefile.am. # @configure_input@ # Copyright (C) 1994-2013 Free Software Foundation, Inc. # This Makefile.in is free software; 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install-am install-data \ install-data-am install-dvi install-dvi-am install-exec \ install-exec-am install-html install-html-am install-info \ install-info-am install-libLTLIBRARIES \ install-library_includeHEADERS install-man install-pdf \ install-pdf-am install-ps install-ps-am install-strip \ installcheck installcheck-am installdirs maintainer-clean \ maintainer-clean-generic mostlyclean mostlyclean-compile \ mostlyclean-generic mostlyclean-libtool pdf pdf-am ps ps-am \ tags tags-am uninstall uninstall-am uninstall-libLTLIBRARIES \ uninstall-library_includeHEADERS # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: clipper/clipper/core/map_interp.cpp000644 000765 000000 00000004430 11766652736 017655 0ustar00ccbwheel000000 000000 /* map_interp.cpp: fundamental conversion ops for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "map_interp.h" namespace clipper { } // namespace clipper clipper/clipper/core/map_interp.h000644 000765 000000 00000042017 11766652736 017325 0ustar00ccbwheel000000 000000 /*! \file lib/map_interp.h Generic interpolation methods for crystal and non-crystal maps. */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MAP_INTERP #define CLIPPER_MAP_INTERP #include "derivs.h" namespace clipper { //! Wrapper class for zeroth-order (nearest neighbour) interpolation fns /*! These can be used through the built-in methods in Xmap/NXmap, or passed to methods to allow a choice of interpolation methods, or directly by providing the map as an argument. For example: \code NXmap nxmap; Coord_map c; ... x1 = Interp_nearest::interp( nxmap, c ); x2 = nxmap.interp( c ); \endcode */ class Interp_nearest { public: template static bool can_interp( const M& map, const Coord_map& pos ); //!< Test if we can interpolate in map M at coord template static void interp( const M& map, const Coord_map& pos, T& val ); //!< Interpolate map M using type T at coord inline static int order() { return 0; } //!< Order of interpolant }; //! Wrapper class for first-order (linear) interpolation fns /*! These can be used through the built-in methods in Xmap/NXmap, or passed to methods to allow a choice of interpolation methods, or directly by providing the map as an argument. For example: \code NXmap nxmap; Coord_map c; float x1, x2; ... Interp_linear::interp( nxmap, c, x1 ); x2 = nxmap.interp( c ); \endcode */ class Interp_linear { public: template static bool can_interp( const M& map, const Coord_map& pos ); //!< Test if we can interpolate in map M at coord template static void interp( const M& map, const Coord_map& pos, T& val ); //!< Interpolate map M using type T at coord inline static int order() { return 1; } //!< Order of interpolant }; //! Wrapper class for third-order (cubic) interpolation fns /*! These can be used through the built-in methods in Xmap/NXmap, or passed to methods to allow a choice of interpolation methods, or directly by providing the map as an argument. For example: \code NXmap nxmap; Coord_map c; float x1, x2; ... Interp_cubic::interp( nxmap, c, x1 ); x2 = nxmap.interp( c ); \endcode */ class Interp_cubic { public: template static bool can_interp( const M& map, const Coord_map& pos ); //!< Test if we can interpolate in map M at coord template static void interp( const M& map, const Coord_map& pos, T& val ); //!< Interpolate map M using type T at coord template static void interp_grad( const M& map, const Coord_map& pos, T& val, Grad_map& grad ); template static void interp_curv( const M& map, const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ); inline static int order() { return 3; } //!< Order of interpolant }; // template implementations /*! The map is queried to see if interpolation is possible at the given coord. For a crystallographic map, this is always true. For a non-crystallographic map, this depends if the point and enough neighbours are in the grid. \param map The map on which to perform the calculation. \param pos The map coord at which the density is to be calcuated. */ template bool Interp_nearest::can_interp( const M& map, const Coord_map& pos ) { return map.in_map( pos.coord_grid() ); } /*! The value of the map at the supplied map coordinate is calculated by zeroth order (nearest neighbour) interpolation based on 1 point. \param map The map on which to perform the calculation. \param pos The map coord at which the density is to be calcuated. \return The value of the density at that point. */ template void Interp_nearest::interp( const M& map, const Coord_map& pos, T& val ) { val = map.get_data( pos.coord_grid() ); } /*! The map is queried to see if interpolation is possible at the given coord. For a crystallographic map, this is always true. For a non-crystallographic map, this depends if the point and enough neighbours are in the grid. \param map The map on which to perform the calculation. \param pos The map coord at which the density is to be calcuated. */ template bool Interp_linear::can_interp( const M& map, const Coord_map& pos ) { Coord_grid c( pos.floor() ); // for even order change floor to coord_grid c.u() -= order()/2; c.v() -= order()/2; c.w() -= order()/2; if ( map.in_map( c ) ) { c.u() += order(); c.v() += order(); c.w() += order(); return map.in_map( c ); } return false; } /*! The value of the map at the supplied map coordinate is calculated by first order (linear) interpolation based on 8 neighbouring points. \param map The map on which to perform the calculation. \param pos The map coord at which the density is to be calcuated. \return The value of the density at that point. */ template void Interp_linear::interp( const M& map, const Coord_map& pos, T& val ) { ftype u0 = floor( pos.u() ); ftype v0 = floor( pos.v() ); ftype w0 = floor( pos.w() ); typename M::Map_reference_coord r( map, Coord_grid( int(u0), int(v0), int(w0) ) ); T cu1( pos.u() - u0 ); T cv1( pos.v() - v0 ); T cw1( pos.w() - w0 ); T cu0( 1.0 - cu1 ); T cv0( 1.0 - cv1 ); T cw0( 1.0 - cw1 ); T r00 = cw0 * map[ r ]; // careful with evaluation order r00 += cw1 * map[ r.next_w() ]; T r01 = cw1 * map[ r.next_v() ]; r01 += cw0 * map[ r.prev_w() ]; T r11 = cw0 * map[ r.next_u() ]; r11 += cw1 * map[ r.next_w() ]; T r10 = cw1 * map[ r.prev_v() ]; r10 += cw0 * map[ r.prev_w() ]; val = ( cu0*( cv0*r00 + cv1*r01 ) + cu1*( cv0*r10 + cv1*r11 ) ); } /*! The map is queried to see if interpolation is possible at the given coord. For a crystallographic map, this is always true. For a non-crystallographic map, this depends if the point and enough neighbours are in the grid. \param map The map on which to perform the calculation. \param pos The map coord at which the density is to be calcuated. */ template bool Interp_cubic::can_interp( const M& map, const Coord_map& pos ) { Coord_grid c( pos.floor() ); // for even order change floor to coord_grid c.u() -= order()/2; c.v() -= order()/2; c.w() -= order()/2; if ( map.in_map( c ) ) { c.u() += order(); c.v() += order(); c.w() += order(); return map.in_map( c ); } return false; } /*! The value of the map at the supplied map coordinate is calculated by third order (cubic) interpolation based on the surrounding 64 points. \param pos The fractional coord at which the density is to be calcuated. \return The value of the density at that point. */ template void Interp_cubic::interp( const M& map, const Coord_map& pos, T& val ) { ftype u0 = floor( pos.u() ); ftype v0 = floor( pos.v() ); ftype w0 = floor( pos.w() ); typename M::Map_reference_coord iw, iv, iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) ); T su, sv, sw, cu[4], cv[4], cw[4]; T cu1( pos.u() - u0 ); T cv1( pos.v() - v0 ); T cw1( pos.w() - w0 ); T cu0( 1.0 - cu1 ); T cv0( 1.0 - cv1 ); T cw0( 1.0 - cw1 ); cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 ); cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 ); cu[3] = -0.5*cu1*cu1*cu0; cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 ); cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 ); cv[3] = -0.5*cv1*cv1*cv0; cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 ); cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 ); cw[3] = -0.5*cw1*cw1*cw0; su = 0.0; int i, j; for ( j = 0; j < 4; j++ ) { iv = iu; sv = 0.0; for ( i = 0; i < 4; i++ ) { iw = iv; sw = cw[0] * T( map[ iw ] ); sw += cw[1] * T( map[ iw.next_w() ] ); sw += cw[2] * T( map[ iw.next_w() ] ); sw += cw[3] * T( map[ iw.next_w() ] ); sv += cv[i] * sw; iv.next_v(); } su += cu[j] * sv; iu.next_u(); } val = su; } /*! The value of the map at the supplied map coordinate and its gradient are calculated by third order (cubic) interpolation based on the surrounding 64 points. \param pos The fractional coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated value as a gradient vector with respect to the fractional coordinates (see Cell::coord_orth). */ template void Interp_cubic::interp_grad( const M& map, const Coord_map& pos, T& val, Grad_map& grad ) { ftype u0 = floor( pos.u() ); ftype v0 = floor( pos.v() ); ftype w0 = floor( pos.w() ); typename M::Map_reference_coord iw, iv, iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) ); T s1, s2, s3, du1, dv1, dv2, dw1, dw2, dw3; T cu[4], cv[4], cw[4], gu[4], gv[4], gw[4]; T cu1( pos.u() - u0 ); T cv1( pos.v() - v0 ); T cw1( pos.w() - w0 ); T cu0( 1.0 - cu1 ); T cv0( 1.0 - cv1 ); T cw0( 1.0 - cw1 ); cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 ); cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 ); cu[3] = -0.5*cu1*cu1*cu0; cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 ); cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 ); cv[3] = -0.5*cv1*cv1*cv0; cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 ); cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 ); cw[3] = -0.5*cw1*cw1*cw0; gu[0] = cu0*( 1.5*cu1 - 0.5 ); // cubic spline grad coeffs: u gu[1] = cu1*( 4.5*cu1 - 5.0 ); gu[2] = -cu0*( 4.5*cu0 - 5.0 ); gu[3] = -cu1*( 1.5*cu0 - 0.5 ); gv[0] = cv0*( 1.5*cv1 - 0.5 ); // cubic spline grad coeffs: v gv[1] = cv1*( 4.5*cv1 - 5.0 ); gv[2] = -cv0*( 4.5*cv0 - 5.0 ); gv[3] = -cv1*( 1.5*cv0 - 0.5 ); gw[0] = cw0*( 1.5*cw1 - 0.5 ); // cubic spline grad coeffs: w gw[1] = cw1*( 4.5*cw1 - 5.0 ); gw[2] = -cw0*( 4.5*cw0 - 5.0 ); gw[3] = -cw1*( 1.5*cw0 - 0.5 ); s1 = du1 = dv1 = dw1 = 0.0; int i, j; for ( j = 0; j < 4; j++ ) { iv = iu; s2 = dv2 = dw2 = 0.0; for ( i = 0; i < 4; i++ ) { iw = iv; s3 = cw[0] * T( map[ iw ] ); dw3 = gw[0] * T( map[ iw ] ); iw.next_w(); s3 += cw[1] * T( map[ iw ] ); dw3 += gw[1] * T( map[ iw ] ); iw.next_w(); s3 += cw[2] * T( map[ iw ] ); dw3 += gw[2] * T( map[ iw ] ); iw.next_w(); s3 += cw[3] * T( map[ iw ] ); dw3 += gw[3] * T( map[ iw ] ); s2 += cv[i] * s3; dv2 += gv[i] * s3; dw2 += cv[i] * dw3; iv.next_v(); } s1 += cu[j] * s2; du1 += gu[j] * s2; dv1 += cu[j] * dv2; dw1 += cu[j] * dw2; iu.next_u(); } val = s1; grad = Grad_map( du1, dv1, dw1 ); } /*! The value of the map at the supplied map coordinate and its gradient are calculated by third order (cubic) interpolation based on the surrounding 64 points. \param pos The fractional coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated value as a gradient vector with respect to the fractional coordinates (see Cell::coord_orth). */ template void Interp_cubic::interp_curv( const M& map, const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ) { ftype u0 = floor( pos.u() ); ftype v0 = floor( pos.v() ); ftype w0 = floor( pos.w() ); typename M::Map_reference_coord iw, iv, iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) ); T s1, s2, s3, du1, dv1, dv2, dw1, dw2, dw3; T duv1, duw1, dvw1, dvw2, duu1, dvv1, dvv2, dww1, dww2, dww3; T cu[4], cv[4], cw[4], gu[4], gv[4], gw[4], ggu[4], ggv[4], ggw[4]; T cu1( pos.u() - u0 ); T cv1( pos.v() - v0 ); T cw1( pos.w() - w0 ); T cu0( 1.0 - cu1 ); T cv0( 1.0 - cv1 ); T cw0( 1.0 - cw1 ); cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 ); cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 ); cu[3] = -0.5*cu1*cu1*cu0; cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 ); cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 ); cv[3] = -0.5*cv1*cv1*cv0; cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 ); cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 ); cw[3] = -0.5*cw1*cw1*cw0; gu[0] = cu0*( 1.5*cu1 - 0.5 ); // cubic spline grad coeffs: u gu[1] = cu1*( 4.5*cu1 - 5.0 ); gu[2] = -cu0*( 4.5*cu0 - 5.0 ); gu[3] = -cu1*( 1.5*cu0 - 0.5 ); gv[0] = cv0*( 1.5*cv1 - 0.5 ); // cubic spline grad coeffs: v gv[1] = cv1*( 4.5*cv1 - 5.0 ); gv[2] = -cv0*( 4.5*cv0 - 5.0 ); gv[3] = -cv1*( 1.5*cv0 - 0.5 ); gw[0] = cw0*( 1.5*cw1 - 0.5 ); // cubic spline grad coeffs: w gw[1] = cw1*( 4.5*cw1 - 5.0 ); gw[2] = -cw0*( 4.5*cw0 - 5.0 ); gw[3] = -cw1*( 1.5*cw0 - 0.5 ); ggu[0] = 2.0 - 3.0*cu1; // cubic spline curv coeffs: u ggu[1] = 9.0*cu1 - 5.0; ggu[2] = 9.0*cu0 - 5.0; ggu[3] = 2.0 - 3.0*cu0; ggv[0] = 2.0 - 3.0*cv1; // cubic spline curv coeffs: v ggv[1] = 9.0*cv1 - 5.0; ggv[2] = 9.0*cv0 - 5.0; ggv[3] = 2.0 - 3.0*cv0; ggw[0] = 2.0 - 3.0*cw1; // cubic spline curv coeffs: w ggw[1] = 9.0*cw1 - 5.0; ggw[2] = 9.0*cw0 - 5.0; ggw[3] = 2.0 - 3.0*cw0; s1 = du1 = dv1 = dw1 = duv1 = duw1 = dvw1 = duu1 = dvv1 = dww1 = 0.0; int i, j; for ( j = 0; j < 4; j++ ) { iv = iu; s2 = dv2 = dw2 = dvw2 = dvv2 = dww2 = 0.0; for ( i = 0; i < 4; i++ ) { iw = iv; s3 = cw[0] * T( map[ iw ] ); dw3 = gw[0] * T( map[ iw ] ); dww3 = ggw[0] * T( map[ iw ] ); iw.next_w(); s3 += cw[1] * T( map[ iw ] ); dw3 += gw[1] * T( map[ iw ] ); dww3 += ggw[1] * T( map[ iw ] ); iw.next_w(); s3 += cw[2] * T( map[ iw ] ); dw3 += gw[2] * T( map[ iw ] ); dww3 += ggw[2] * T( map[ iw ] ); iw.next_w(); s3 += cw[3] * T( map[ iw ] ); dw3 += gw[3] * T( map[ iw ] ); dww3 += ggw[3] * T( map[ iw ] ); s2 += cv[i] * s3; dv2 += gv[i] * s3; dw2 += cv[i] * dw3; dvw2 += gv[i] * dw3; dvv2 += ggv[i] * s3; dww2 += cv[i] * dww3; iv.next_v(); } s1 += cu[j] * s2; du1 += gu[j] * s2; dv1 += cu[j] * dv2; dw1 += cu[j] * dw2; duv1 += gu[j] * dv2; duw1 += gu[j] * dw2; dvw1 += cu[j] * dvw2; duu1 += ggu[j] * s2; dvv1 += cu[j] * dvv2; dww1 += cu[j] * dww2; iu.next_u(); } val = s1; grad = Grad_map( du1, dv1, dw1 ); curv = Curv_map( Mat33( duu1, duv1, duw1, duv1, dvv1, dvw1, duw1, dvw1, dww1 ) ); } } // namespace clipper #endif clipper/clipper/core/map_utils.cpp000644 000765 000000 00000010150 11766652736 017510 0ustar00ccbwheel000000 000000 /* map_utils.cpp: implementation file for crystal maps */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "map_utils.h" #include "xmap.h" #include "nxmap.h" #include namespace clipper { /*! The index is sorted in place \params map The map to be sorted. \params index The list of indices to sort. */ template void Map_index_sort::sort_increasing( const M& map, std::vector& index ) { std::sort( index.begin(), index.end(), Compare_density( map ) ); } /*! The index is sorted in place \params map The map to be sorted. \params index The list of indices to sort. */ template void Map_index_sort::sort_decreasing( const M& map, std::vector& index ) { std::sort( index.begin(), index.end(), Compare_density( map ) ); std::reverse( index.begin(), index.end() ); } // compile templates //template Map_stats::Map_stats( const Xmap& map ); //template Map_stats::Map_stats( const Xmap& map ); //template Map_stats::Map_stats( const NXmap& map ); //template Map_stats::Map_stats( const NXmap& map ); template void Map_index_sort::sort_increasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_decreasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_increasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_decreasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_increasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_decreasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_increasing >( const Xmap& map, std::vector& index ); template void Map_index_sort::sort_decreasing >( const Xmap& map, std::vector& index ); } // namespace clipper clipper/clipper/core/map_utils.h000644 000765 000000 00000012261 11766652736 017162 0ustar00ccbwheel000000 000000 /*! \file lib/map_utils.h Header file for map statistics type */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MAP_UTILS #define CLIPPER_MAP_UTILS #include "derivs.h" namespace clipper { //! Generic map statistics class /*! This class is used to calculate and store the mean and standard deviation of a generic map object of scalar types (e.g. Xmap, NXmap). If the map contains NaN values, those points are excluded for the calculation. In the case of an Xmap, the proper multiplicty corrections are applied to give statistics for a whole unit cell */ class Map_stats { public: Map_stats() {} //!< null constructor template Map_stats( const M& map ); //!< Constructor: from Xmap const ftype& mean() const { return mean_; } //!< Mean of map const ftype& std_dev() const { return std_dev_; } //!< Std deviation of map const ftype& min() const { return min_; } //!< Minimum of map const ftype& max() const { return max_; } //!< Maximum of map const Range<> range() const { return Range<>( min_, max_ ); } //!< Range private: ftype mean_, std_dev_, min_, max_; }; //! Generic map sorting class /*! This class is used to sort a vector of integer indices into a map. This includes sorting the whole map to get highest or lowest density first, or sorting some subset, e.g. a list of peak indices. Integer indices are used because they are the most compact way of referencing a unique map location. e.g. \code clipper::Xmap::Map_reference_index ix; std::vector index; for ( ix = xmap.first(); !ix.last(); ix.next() ) index.push_back( ix.index() ); Map_index_sort::sort_decreasing( xmap, index ); \endcode */ class Map_index_sort { public: //! Sort a list into increasing order template static void sort_increasing( const M& map, std::vector& index ); //! Sort a list into decreasing order template static void sort_decreasing( const M& map, std::vector& index ); //! Internal helper class used for sorting private: template class Compare_density { public: Compare_density( const M& m ) { p = &m; } bool operator() ( const int& i1, const int& i2 ) const { return p->get_data(i1) < p->get_data(i2); } private: const M* p; }; }; // template implementations /*! For float and double maps \params map The map for which moments are to be calculated. */ template Map_stats::Map_stats( const M& map ) { ftype64 w, x, s, sx, sxx; s = sx = sxx = 0.0; min_ = 1.0e12; max_ = -1.0e12; for ( typename M::Map_reference_index im = map.first(); !im.last(); im.next() ) { w = 1.0 / ftype64( map.multiplicity( im.coord() ) ); x = ftype64( map[im] ); if ( !Util::is_nan(x) ) { s += w; sx += w*x; sxx += w*x*x; if ( x < min_ ) min_ = x; if ( x > max_ ) max_ = x; } } sx /= s; sxx /= s; mean_ = sx; std_dev_ = sqrt( sxx - sx*sx ); } } // namespace clipper #endif clipper/clipper/core/nxmap.cpp000644 000765 000000 00000007551 11766652736 016651 0ustar00ccbwheel000000 000000 /* nxmap.cpp: implementation file for crystal maps */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "nxmap.h" namespace clipper { Message_ctor message_ctor_nxmap( " [NXmap: constructed]" ); /*! For later initialisation: see init() */ NXmap_base::NXmap_base() { rt_orth_grid = RTop_orth( RTop<>::null() ); Message::message( message_ctor_nxmap ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal coordinate space, specified by the grid and a transformation from orthogonal to grid coordinates. \param grid The grid dimensions of the desired map. \param rt The rotation translation op from orthogonal to grid coordinates. */ void NXmap_base::init( const Grid& grid, const RTop<>& rt ) { // set up grid and orth->grid operator grid_ = grid; rt_orth_grid = rt; rt_grid_orth = rt.inverse(); // set up grid steps du = grid_.index( Coord_grid(1,0,0) ); dv = grid_.index( Coord_grid(0,1,0) ); dw = grid_.index( Coord_grid(0,0,1) ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal grid coordinate space, specified by a cell, sampling and box within that grid. This is useful for creating an NXmap which exactly matches some subregion of a crystallographic map. \param cell Unit cell defining the crystal space. \param grid The grid sampling of the given unit cell. \param grid_extent The map extent within that cell. */ void NXmap_base::init( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ) { // initialise init( grid_extent, RTop<>( grid.matrix_frac_grid() * cell.matrix_frac(), -Coord_map( grid_extent.min() ) ) ); } /*! \return true if the object has not been initalised. */ bool NXmap_base::is_null() const { return rt_orth_grid.is_null(); } } // namespace clipper clipper/clipper/core/nxmap.h000644 000765 000000 00000046351 11766652736 016317 0ustar00ccbwheel000000 000000 /*! \file lib/nxmap.h Header file for non-crystal map */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_NXMAP #define CLIPPER_NXMAP #include "derivs.h" namespace clipper { //! NXmap_base: base for non-crystallographic map class /*! The non-crystallographic map class stores a map of arbitrary data type. Unlike an Xmap it is finite in extent and has no symmetry. An RT operator provides mapping onto an arbitrary orthogonal coordinate frame. Iterators provide efficient access to data. This base contains everything except the data, which is templated in the derived type clipper::NXmap. */ class NXmap_base { public: //! test if object has been initialised bool is_null() const; //! return the grid dimensions for this map const Grid& grid() const { return grid_; } //! return the orthogonal-to-grid coordinate operator const RTop<>& operator_orth_grid() const { return rt_orth_grid; } //! return the grid-to-orthogonal coordinate operator const RTop<>& operator_grid_orth() const { return rt_grid_orth; } //! convert map coordinate to orthogonal /*! \param cm The grid coordinate to be converted. \return The equivalent orthogonal coordinate. */ inline Coord_orth coord_orth( const Coord_map& cm ) const { return Coord_orth( rt_grid_orth*cm ); } //! convert orthogonal coordinate to map /*! \param co The orthogonal coordinate to be converted. \return The equivalent grid coordinate. */ inline Coord_map coord_map( const Coord_orth& co ) const { return Coord_map ( rt_orth_grid*co ); } //! is the given coord available in the map? bool in_map( const Coord_grid& pos ) const { return grid_.in_grid( pos ); } //! is the given coord available in the map using the given interpolant? template bool in_map( const Coord_map& cm ) const; //! get multiplicity of a map grid point (always 1 for NXmap) int multiplicity( const Coord_grid& ) const { return 1; } //! Map reference base class /*! This is a reference to an Map. It forms a base class for index-like and coordinate-like Map references. If you write a method which will work with either, then specify this instead of either of the derived classed. \internal */ class Map_reference_base { public: //! return the parent NXmap inline const NXmap_base& base_nxmap() const { return *map_; } //! Get the index into the map data array inline const int& index() const { return index_; } //! Check for end of map inline bool last() const { return ( index_ >= map_->grid_.size() ); } protected: //! pointer to map for which this Map_reference_index is defined const NXmap_base* map_; //! integer index into map data array int index_; }; //! Map reference with index-like behaviour /*! This is a reference to a map coordinate. It behaves like a simple index into the map, but can be easily converted into a coordinate as and when required. It also implements methods for iterating through the map. It is very compact, but coord() involves some overhead. \note The following methods are inherited from Map_reference_base but are documented here for convenience: base_nxmap(), index(), last(). */ class Map_reference_index : public Map_reference_base { public: //! Null constructor Map_reference_index() {} //! Constructor: need parent map explicit Map_reference_index( const NXmap_base& map ) { map_ = ↦ index_ = 0; } //! Constructor: need parent map and coord Map_reference_index( const NXmap_base& map, const Coord_grid& pos ) { map_ = ↦ index_ = map_->grid_.index( pos ); } //! Get current grid coordinate inline Coord_grid coord() const { return map_->grid_.deindex(index_); } //! Get current value of orthogonal coordinate inline const Coord_orth coord_orth() const { return map_->coord_orth( coord().coord_map() ); } //! Set current value of coordinate - optimised for nearby coords inline Map_reference_index& set_coord( const Coord_grid& pos ) { index_ = map_->grid_.index( pos ); return *this; } //! Simple increment inline Map_reference_index& next() { index_++; return *this; } //! Index of neighbouring point /* Use for e.g. peak search. Valid for -1 <= du/dv/dw <= 1 only. \param du/dv/dw Coordinate offset. \return Map index. */ inline int index_offset(const int& du,const int& dv,const int& dw) const { return index_ + du*map_->du + dv*map_->dv + dw*map_->dw; } // inherited functions listed for documentation purposes //-- const NXmap_base& base_nxmap() const; //-- const int& index() const; //-- bool last() const; }; //! Map reference with coordinate-like behaviour /*! This is a reference to a map coordinate. It behaves like a coordinate, but also stores the index of the corresponding point in the map. It also implements methods for iterating through the a map. Since the current coordinate is stored, coord() is fast. However it required 5 words of storage. \note The following methods are inherited from Map_reference_base but are documented here for convenience: base_nxmap(), index(), last(). */ class Map_reference_coord : public NXmap_base::Map_reference_base { public: //! Null constructor Map_reference_coord() {} //! Constructor: need parent map explicit Map_reference_coord( const NXmap_base& map ) { map_ = ↦ } //! Constructor: need parent map and coord Map_reference_coord( const NXmap_base& map, const Coord_grid& pos ) { map_ = ↦ set_coord( pos ); } //! Get current value of coordinate inline Coord_grid coord() const { return pos_; } //! Get current value of orthogonal coordinate inline const Coord_orth coord_orth() const { return map_->coord_orth( coord().coord_map() ); } //! Set current value of coordinate - optimised for nearby coords inline Map_reference_coord& set_coord( const Coord_grid& pos ) { pos_ = pos; index_ = map_->grid_.index( pos_ ); return *this; } //! Simple increment /*! Use of this function resets the stored coordinate and sym */ inline Map_reference_coord& next() { index_++; pos_ = map_->grid_.deindex(index_); return *this; } // Increment u,v,w inline Map_reference_coord& next_u() { pos_.u()++; index_ += map_->du; return *this; } //!< increment u inline Map_reference_coord& next_v() { pos_.v()++; index_ += map_->dv; return *this; } //!< increment v inline Map_reference_coord& next_w() { pos_.w()++; index_ += map_->dw; return *this; } //!< increment w inline Map_reference_coord& prev_u() { pos_.u()--; index_ -= map_->du; return *this; } //!< decrement u inline Map_reference_coord& prev_v() { pos_.v()--; index_ -= map_->dv; return *this; } //!< decrement v inline Map_reference_coord& prev_w() { pos_.w()--; index_ -= map_->dw; return *this; } //!< decrement w //! Assignment operator from a coord inline Map_reference_coord& operator =( const Coord_grid& pos ) { return set_coord( pos ); } // inherited functions listed for documentation purposes //-- const NXmap_base& base_nxmap() const; //-- const int& index() const; //-- bool last() const; protected: //! Current coord Coord_grid pos_; }; //! return a basic Map_reference_index for this map Map_reference_index first() const { return Map_reference_index( *this ); } //! return a coord Map_reference_index for this map Map_reference_coord first_coord() const { return Map_reference_coord( *this ); } protected: Grid grid_; //!< grid for the map RTop<> rt_orth_grid; //!< orth->grid operator RTop<> rt_grid_orth; //!< grid->orth operator int du, dv, dw; //!< steps for shifts along u,v,w //! Null constructor, for later initialisation NXmap_base(); //! initialiser: takes grid and orthogonal->grid coordinate operator void init( const Grid& grid, const RTop<>& rt ); //! initialiser: takes grid, cell, and fraction limits void init( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ); friend class NXmap_base::Map_reference_base; friend class NXmap_base::Map_reference_index; friend class NXmap_base::Map_reference_coord; }; //! NXmap: actual non-crystallographic map class /*! The non-crystallographic map class stores a map of arbitrary data type. Unlike an Xmap it is finite in extent and has no symmetry. An RT operator provides mapping onto an arbitrary orthogonal coordinate frame. Iterators provide efficient access to data. This is derived from NXmap_base, and adds the templatised data itself and the methods which deal with it. \note The following methods are inherited from NXmap_base but are documented here for convenience: grid(), coord_orth(), coord_grid(), first(), first_coord(). */ template class NXmap : public NXmap_base { public: //! Null constructor, for later initialisation NXmap() {} //! Constructor: takes grid and orthogonal->grid coordinate operator NXmap( const Grid& grid, const RTop<>& rt ); //! Constructor: takes grid, cell, and extent NXmap( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ); //! initialiser: takes grid and orthogonal->grid coordinate operator void init( const Grid& grid, const RTop<>& rt ); //! initialiser: takes grid, cell, and fraction limits void init( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ); //! get data by Map_reference_index inline const T& operator[] (const NXmap_base::Map_reference_index i) const { return list[i.index()]; } //! set data by Map_reference_index inline T& operator[] (const NXmap_base::Map_reference_index i) { return list[i.index()]; } //! get data by Map_reference_coord inline const T& operator[] (const NXmap_base::Map_reference_coord i) const { return list[i.index()]; } //! set data by Map_reference_coord inline T& operator[] (const NXmap_base::Map_reference_coord i) { return list[i.index()]; } //! get a density value for an arbitrary position inline const T& get_data( const Coord_grid& pos ) const { return list[ grid_.index( pos ) ]; } //! set a density value for an arbitrary position inline void set_data( const Coord_grid& pos, const T& val ) { list[ grid_.index( pos ) ] = val; } //! get map value for map coord using supplied interpolator template T interp( const Coord_map& pos ) const; //! get map value and grad for map coord using supplied interpolator template void interp_grad( const Coord_map& pos, T& val, Grad_map& grad ) const; //! get map value and curv for map coord using supplied interpolator template void interp_curv( const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ) const; // inherited functions listed for documentation purposes //-- const Grid& grid() const; //-- const RTop<> operator_orth_grid() const; //-- const RTop<> operator_grid_orth() const; //-- const Coord_orth coord_orth( const Coord_map& cg ) const; //-- const Coord_map coord_map ( const Coord_orth& co ) const; //-- const Map_reference_index first(); //-- const Map_reference_coord first_coord(); //! assignment operator: assigns a single value to the whole map const T& operator =( const T& value ); //! add another map to this one const NXmap& operator +=( const NXmap& other ); //! subtract another map from this one const NXmap& operator -=( const NXmap& other ); private: std::vector list; }; // template fucntion definitions /*! Note that the higher the order of the interpolant, the more of the boundary of the map becomes inaccessible. \param cm The coord_map to test. \return true if interpolation can be performed at that coordinate. */ template bool NXmap_base::in_map( const Coord_map& cm ) const { return I::can_interp( *this, cm ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal coordinate space, specified by the grid and a transformation from orthogonal to grid coordinates. \param grid The grid dimensions of the desired map. \param rt The rotation/transln op from orthogonal to grid coordinates. */ template NXmap::NXmap( const Grid& grid, const RTop<>& rt ) { init( grid, rt ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal grid coordinate space, specified by a cell, sampling and box within that grid. This is useful for creating an NXmap which exactly matches some subregion of a crystallographic map. \param cell Unit cell defining the crystal space. \param grid The grid sampling of the given unit cell. \param grid_extent The map extent within that cell. */ template NXmap::NXmap( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ) { init( cell, grid, grid_extent ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal coordinate space, specified by the grid and a transformation from orthogonal to grid coordinates. \param grid The grid dimensions of the desired map. \param rt The rotation/transln op from orthogonal to grid coordinates. */ template void NXmap::init( const Grid& grid, const RTop<>& rt ) { NXmap_base::init( grid, rt ); list.resize( grid.size() ); } /*! Initialise an NXmap to some rhomboid chosen from within a crystal grid coordinate space, specified by a cell, sampling and box within that grid. This is useful for creating an NXmap which exactly matches some subregion of a crystallographic map. \param cell Unit cell defining the crystal space. \param grid The grid sampling of the given unit cell. \param grid_extent The map extent within that cell. */ template void NXmap::init( const Cell& cell, const Grid_sampling& grid, const Grid_range& grid_extent ) { NXmap_base::init( cell, grid, grid_extent ); list.resize( grid_extent.size() ); } /*! The value of the map at the desired non-grid map coordinate are calculated using the supplied interpolator template. \param pos The map coord at which the density is to be calcuated. \return The value of the density at that point. map coordinates (see Cell::coord_orth). */ template template T NXmap::interp( const Coord_map& pos ) const { T val; I::interp( *this, pos, val ); return val; } /*! The value of the map at the desired non-grid map coordinate and its gradient are calculated using the supplied interpolator template. \param pos The map coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the map coordinates (see Cell::coord_orth). \param curv The interpolated curvature matrix with respect to the map coordinates (see Cell::coord_orth). */ template template void NXmap::interp_grad( const Coord_map& pos, T& val, Grad_map& grad ) const { I::interp_grad( *this, pos, val, grad ); } /*! The value of the map at the desired non-grid map coordinate and its gradient and curvature are calculated using the supplied interpolator template. \param pos The map coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the map coordinates (see Cell::coord_orth). \param curv The interpolated curvature matrix with respect to the map coordinates (see Cell::coord_orth). */ template template void NXmap::interp_curv( const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ) const { I::interp_curv( *this, pos, val, grad, curv ); } /*! All values, including missing values, are overwritten by the value. \param value The value to which the map is to be set. */ template const T& NXmap::operator =( const T& value ) { // copy value into map Map_reference_index im; for ( im = first(); !im.last(); im.next() ) list[im.index()] = value; return value; } /*! The map grids must match. */ template const NXmap& NXmap::operator +=( const NXmap& other ) { if ( grid() != other.grid() ) Message::message( Message_fatal( "NXmap: map mismatch in +=" ) ); Map_reference_index im; for ( im = first(); !im.last(); im.next() ) list[im.index()] += other[im]; return (*this); } /*! The map grids must match. */ template const NXmap& NXmap::operator -=( const NXmap& other ) { if ( grid() != other.grid() ) Message::message( Message_fatal( "NXmap: map mismatch in -=" ) ); Map_reference_index im; for ( im = first(); !im.last(); im.next() ) list[im.index()] -= other[im]; return (*this); } } // namespace clipper #endif clipper/clipper/core/nxmap_operator.cpp000644 000765 000000 00000015165 11766652736 020564 0ustar00ccbwheel000000 000000 /* nxmap_operator.cpp: implementation file for non-crystal map operator */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "nxmap_operator.h" namespace clipper { /*! The object is not initialised, and will return is_null(). */ NX_operator::NX_operator() { xfrac_nxgrid = RTop<>::null(); } /*! The operator and inverse operator, together with any possible optimisations, are constructed to relate the give crystallographic and non-crystallographic grid frames, using the supplied orthogonal operator. \param xmap An Xmap defining the crystal grid frame. \param nxmap An NXmap defining the non-crystal grid frame. \param rtop The operator relating the orthogonal frame of the NXmap onto the orthogonal frame of the Xmap. */ NX_operator::NX_operator( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop ) { init( xmap, nxmap, rtop ); } /*! The operator and inverse operator, together with any possible optimisations, are constructed to relate the give crystallographic and non-crystallographic grid frames, using the supplied orthogonal operator. \param cell The cell defining the crystal grid frame. \param grid The grid defining the crystal grid frame. \param nxmap An NXmap defining the non-crystal grid frame. \param rtop The operator relating the orthogonal frame of the NXmap onto the orthogonal frame of the Xmap. */ NX_operator::NX_operator( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop ) { init( cell, grid, nxmap, rtop ); } /*! The operator and inverse operator, together with any possible optimisations, are constructed to relate the give crystallographic and non-crystallographic grid frames, using the supplied orthogonal operator. \param xmap An Xmap defining the crystal grid frame. \param nxmap An NXmap defining the non-crystal grid frame. \param rtop The operator relating the orthogonal frame of the NXmap onto the orthogonal frame of the Xmap. */ void NX_operator::init( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop ) { init( xmap.cell(), xmap.grid_sampling(), nxmap, rtop ); } /*! The operator and inverse operator, together with any possible optimisations, are constructed to relate the give crystallographic and non-crystallographic grid frames, using the supplied orthogonal operator. \param cell The cell defining the crystal grid frame. \param grid The grid defining the crystal grid frame. \param nxmap An NXmap defining the non-crystal grid frame. \param rtop The operator relating the orthogonal frame of the NXmap onto the orthogonal frame of the Xmap. */ void NX_operator::init( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop ) { // make op to map nxmap grid -> cell frac coords nxgrid_xfrac = RTop_orth(cell.matrix_frac()) * rtop * nxmap.operator_grid_orth(); // make op for grid coords nxgrid_xgrid = RTop_orth(grid.matrix_frac_grid()) * nxgrid_xfrac; // make inverse op xfrac_nxgrid = nxgrid_xfrac.inverse(); xgrid_nxgrid = nxgrid_xgrid.inverse(); // now make nearest int op to cell -> nxmap op RTop_orth xgrid_nxgrid_rnd, nxgrid_xgrid_rnd; for ( int j = 0; j < 3; j++ ) { xgrid_nxgrid_rnd.trn()[j] = rint( xgrid_nxgrid.trn()[j] ); nxgrid_xgrid_rnd.trn()[j] = rint( nxgrid_xgrid.trn()[j] ); xgrid_nxgrid_int.trn()[j] = int( xgrid_nxgrid_rnd.trn()[j] ); nxgrid_xgrid_int.trn()[j] = int( nxgrid_xgrid_rnd.trn()[j] ); for ( int i = 0; i < 3; i++ ) { xgrid_nxgrid_rnd.rot()(i,j) = rint( xgrid_nxgrid.rot()(i,j) ); nxgrid_xgrid_rnd.rot()(i,j) = rint( nxgrid_xgrid.rot()(i,j) ); xgrid_nxgrid_int.rot()(i,j) = int( xgrid_nxgrid_rnd.rot()(i,j) ); nxgrid_xgrid_int.rot()(i,j) = int( nxgrid_xgrid_rnd.rot()(i,j) ); } } // check for integer mapping x_nx_is_int = xgrid_nxgrid_rnd.equals( xgrid_nxgrid, 0.01 ); x_nx_is_trn = x_nx_is_int && xgrid_nxgrid_rnd.rot().equals( Mat33<>::identity(), 0.01 ); nx_x_is_int = nxgrid_xgrid_rnd.equals( nxgrid_xgrid, 0.01 ); nx_x_is_trn = nx_x_is_int && nxgrid_xgrid_rnd.rot().equals( Mat33<>::identity(), 0.01 ); } bool NX_operator::is_null() const { return xfrac_nxgrid.is_null(); } void NX_operator::debug() const { std::cout << " X->NX is int? " << x_nx_is_int << "\n"; std::cout << " X->NX is trn? " << x_nx_is_trn << "\n"; std::cout << xgrid_nxgrid.format() << "\n"; std::cout << " NX->X is int? " << x_nx_is_int << "\n"; std::cout << " NX->X is trn? " << x_nx_is_trn << "\n"; std::cout << nxgrid_xgrid.format() << "\n"; } } // namespace clipper clipper/clipper/core/nxmap_operator.h000644 000765 000000 00000022303 11766652736 020221 0ustar00ccbwheel000000 000000 /*! \file lib/nxmap_operator.h Header file for non-crystal map operator */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_NXMAP_OPERATOR #define CLIPPER_NXMAP_OPERATOR #include "xmap.h" #include "nxmap.h" namespace clipper { //! NX_operator: non-crystal map operator /*! This class holds a reference to a non-crystal map frame from somewhere within a crystallographic map frame. In the general case, an orthogonal rotation-translation operator is provided which maps the orthogonal frame of the crystal space onto the orthogonal frame of the NXmap space. The object calculates and stores optimised transformations between the crystallgoraphic frame (described either in fractional or grid coordinates), and the NXmap grid. Fast paths are generated automatically if the grids are related. */ class NX_operator { public: //! null constructor NX_operator(); //! constructor: from Xmap, NXmap, and operator NX_operator( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop ); //! constructor: from cell, grid sampling, NXmap, and operator NX_operator( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop ); //! initialiser:: from Xmap, NXmap, and operator void init( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop ); //! initialiser:: from cell, grid sampling, NXmap, and operator void init( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop ); //! convert xtal frac coord to nxmap map coord inline Coord_map coord_map( const Coord_frac& c ) const { return Coord_map( xfrac_nxgrid * c ); } //! convert nxmap map coord to xtal frac coord inline Coord_frac coord_frac( const Coord_map& c ) const { return Coord_frac( nxgrid_xfrac * c ); } //! get value of nxmap at xmap grid coord using fastest appropriate method template T nxmap_data( const M& nxmap, const Coord_grid& c ) const; //! get value of xmap at nxmap grid coord using fastest appropriate method template T xmap_data( const M& xmap, const Coord_grid& c ) const; //! test if object has been initialised bool is_null() const; void debug() const; protected: RTop<> xfrac_nxgrid; //!< xtal_cell -> nxmap operator RTop<> nxgrid_xfrac; //!< nxmap -> xtal_cell operator RTop<> xgrid_nxgrid; //!< xtal_grid -> nxmap operator RTop<> nxgrid_xgrid; //!< nxmap -> xtal_grid operator RTop xgrid_nxgrid_int; //!< xtal_grid -> nxmap integer operator RTop nxgrid_xgrid_int; //!< nxmap -> xtal_grid integer operator bool x_nx_is_int; //!< true if int operator exists bool x_nx_is_trn; //!< true if int operator exists and is pure transln bool nx_x_is_int; //!< true if int operator exists bool nx_x_is_trn; //!< true if int operator exists and is pure transln }; //! NXmap_operator: non-crystal map operator referencing a particular NXmap /*! This class holds a reference to a non-crystal map object from somewhere within a crystallographic map frame. In the general case, an orthogonal rotation-translation operator is provided which maps the orthogonal frame of the crystal space onto the orthogonal frame of the NXmap space. The object calculates and stores optimised transformations between the crystallgoraphic frame (described either in fractional or grid coordinates), and the NXmap grid. Fast paths are generated automatically if the grids are related. \note This object differes from NX_operator in that it keeps a reference to an individual NXmap, which may be used to access that object directly. */ template class NXmap_operator : public NX_operator { public: //! null constructor NXmap_operator() {} //! constructor: from Xmap, NXmap, and operator NXmap_operator( const Xmap_base& xmap, const NXmap& nxmap, const RTop_orth& rtop ) { init( xmap, nxmap, rtop ); } //! constructor: from cell, grid sampling, NXmap, and operator NXmap_operator( const Cell& cell, const Grid_sampling& grid, const NXmap& nxmap, const RTop_orth& rtop ) { init( cell, grid, nxmap, rtop ); } //! initialiser:: from Xmap, NXmap, and operator void init( const Xmap_base& xmap, const NXmap& nxmap, const RTop_orth& rtop ) { init( xmap.cell(), xmap.grid_sampling(), nxmap, rtop ); } //! initialiser:: from cell, grid sampling, NXmap, and operator void init( const Cell& cell, const Grid_sampling& grid, const NXmap& nxmap, const RTop_orth& rtop ) { nxmap_ = &nxmap; NX_operator::init( cell, grid, nxmap, rtop ); } //! access NXmap directly from xmap grid coord using fastest method template T nxmap_data( const Coord_grid& c ) const { return NX_operator::nxmap_data( *nxmap_, c ); } //! get the target NXmap of this operator const NXmap& nxmap() const { return *nxmap_; } private: const NXmap* nxmap_; //!< pointer to the nxmap }; // template implementations /*! The density of the non-crystal map at the position corresponding to a crystallographic map grid coordinate is returned. If the grids match exactly either by pure translation or by rotation+translation, then fast paths are used to return the requested density directly. Otherwise the supplied interpolation template is used. No checking is performed for coordinates outside the NXmap. \param nxmap The non-crystal map (NXmap) to be queried. \param c The grid coordinate in the crystallographic coordinate frame. \return The value of the NXmap at the requested position. */ template T NX_operator::nxmap_data( const M& nxmap, const Coord_grid& c ) const { if ( x_nx_is_trn ) { return T( nxmap.get_data( Coord_grid( c + xgrid_nxgrid_int.trn() ) ) ); } else if ( x_nx_is_int ) { return T( nxmap.get_data( Coord_grid( xgrid_nxgrid_int * c ) ) ); } else { T val; I::interp( nxmap, Coord_map( xgrid_nxgrid * c.coord_map() ), val ); return val; } } /*! The density of the crystal map at the position corresponding to a non-crystallographic map grid coordinate is returned. If the grids match exactly either by pure translation or by rotation+translation, then fast paths are used to return the requested density directly. Otherwise the supplied interpolation template is used. \param xmap The crystal map (Xmap) to be queried. \param c The grid coordinate in the crystallographic coordinate frame. \return The value of the Xmap at the requested position. */ template T NX_operator::xmap_data( const M& xmap, const Coord_grid& c ) const { if ( nx_x_is_trn ) { return T( xmap.get_data( Coord_grid( c + nxgrid_xgrid_int.trn() ) ) ); } else if ( nx_x_is_int ) { return T( xmap.get_data( Coord_grid( nxgrid_xgrid_int * c ) ) ); } else { T val; I::interp( xmap, Coord_map( nxgrid_xgrid * c.coord_map() ), val ); return val; } } } // namespace clipper #endif clipper/clipper/core/ramachandran.cpp000644 000765 000000 00000312752 12506727731 020136 0ustar00ccbwheel000000 000000 /* ramachandran.cpp: ramachandran plot class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "ramachandran.h" namespace clipper { namespace data { int rama_data_size = 36; ftype32 rama_gly[] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 0 0, 0, 0, 0, 0, 0, 0, 7, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 7, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 1 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 2 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 3, 3, 0, 0,// 3 0, 0, 0, 11, 37, 21, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 15, 18, 74, 36, 3, 5, 2, 0, 0, 0, 0, 3, 3, 0, 0,// 4 1, 3, 30, 146, 193, 137, 30, 6, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 16, 60, 237, 329, 131, 25, 7, 2, 0, 3, 2, 0, 0, 0, 0, 1,// 5 42, 154, 432, 857, 603, 201, 52, 3, 0, 0, 0, 0, 3, 8, 0, 3, 8, 8, 49, 97, 204, 334, 409, 593, 320, 63, 11, 0, 0, 4, 3, 0, 0, 2, 5, 15,// 6 616, 1527, 1975, 1407, 577, 144, 51, 0, 0, 0, 0, 0, 1, 0, 0, 5, 34, 93, 178, 366, 452, 310, 236, 305, 210, 53, 22, 16, 3, 2, 0, 0, 7, 9, 26, 111,// 7 2655, 2916, 2032, 816, 205, 61, 14, 10, 5, 2, 7, 11, 13, 5, 19, 73, 171, 337, 524, 493, 460, 222, 127, 97, 57, 28, 21, 12, 4, 19, 31, 29, 24, 41, 196, 1032,// 8 2461, 1984, 840, 240, 74, 29, 16, 5, 10, 15, 15, 22, 23, 40, 75, 253, 356, 406, 464, 420, 289, 144, 53, 24, 20, 19, 15, 15, 0, 19, 26, 30, 41, 145, 798, 1998,// 9 1122, 937, 278, 55, 30, 6, 16, 6, 19, 12, 29, 39, 51, 83, 119, 216, 327, 228, 292, 250, 168, 101, 47, 32, 9, 19, 6, 9, 12, 0, 9, 30, 40, 218, 929, 1231,//10 467, 301, 148, 54, 6, 3, 3, 0, 6, 2, 26, 28, 41, 50, 66, 173, 205, 172, 190, 206, 112, 45, 17, 22, 2, 12, 11, 7, 3, 0, 5, 12, 58, 195, 402, 443,//11 190, 104, 33, 19, 24, 10, 5, 0, 1, 10, 17, 15, 29, 36, 71, 87, 127, 173, 156, 135, 68, 48, 32, 13, 7, 16, 5, 4, 7, 1, 16, 13, 16, 86, 102, 111,//12 64, 32, 12, 11, 32, 9, 0, 0, 0, 7, 8, 11, 10, 38, 43, 61, 86, 106, 112, 140, 132, 67, 40, 15, 9, 12, 1, 0, 13, 10, 2, 11, 11, 24, 68, 101,//13 15, 11, 9, 2, 3, 1, 0, 0, 0, 2, 3, 0, 14, 9, 28, 45, 101, 102, 169, 169, 162, 112, 60, 18, 2, 1, 0, 0, 5, 2, 0, 10, 16, 15, 26, 36,//14 7, 12, 5, 0, 0, 0, 0, 0, 0, 2, 5, 4, 10, 4, 31, 40, 76, 139, 259, 193, 137, 116, 51, 18, 4, 0, 0, 1, 0, 4, 6, 1, 21, 8, 11, 18,//15 4, 8, 0, 0, 0, 0, 0, 1, 12, 0, 1, 6, 0, 7, 6, 27, 93, 150, 202, 253, 211, 105, 30, 23, 6, 5, 3, 8, 1, 17, 16, 0, 0, 1, 3, 10,//16 0, 0, 0, 0, 0, 6, 1, 10, 0, 0, 1, 6, 9, 6, 9, 30, 104, 187, 324, 399, 208, 126, 48, 19, 12, 6, 3, 0, 0, 3, 1, 0, 0, 0, 0, 0,//17 0, 2, 1, 0, 0, 6, 0, 0, 0, 0, 0, 10, 10, 16, 38, 35, 153, 303, 421, 352, 184, 72, 54, 19, 21, 8, 7, 0, 0, 0, 0, 5, 4, 1, 0, 1,//18 4, 6, 3, 0, 1, 3, 1, 9, 0, 0, 0, 3, 3, 18, 38, 72, 191, 401, 430, 252, 172, 74, 40, 9, 9, 0, 11, 6, 7, 0, 0, 3, 12, 10, 2, 8,//19 18, 1, 0, 3, 12, 8, 11, 3, 0, 2, 0, 0, 1, 23, 71, 164, 338, 358, 286, 185, 125, 46, 17, 5, 1, 7, 4, 10, 2, 0, 0, 0, 0, 1, 0, 1,//20 4, 14, 12, 6, 5, 4, 0, 0, 2, 8, 0, 1, 14, 39, 97, 183, 245, 212, 178, 143, 107, 51, 36, 13, 11, 1, 4, 7, 0, 0, 0, 0, 0, 0, 0, 0,//21 7, 21, 18, 46, 23, 4, 10, 1, 0, 0, 0, 6, 25, 62, 150, 258, 187, 143, 150, 125, 62, 16, 35, 17, 14, 7, 4, 1, 3, 6, 0, 0, 0, 1, 6, 2,//22 24, 31, 34, 55, 25, 13, 9, 4, 0, 0, 1, 20, 40, 82, 144, 259, 208, 150, 148, 151, 88, 50, 33, 26, 25, 11, 7, 14, 8, 4, 14, 0, 0, 10, 19, 21,//23 24, 61, 51, 26, 24, 5, 6, 2, 0, 0, 0, 15, 42, 107, 142, 154, 151, 140, 113, 141, 96, 76, 31, 22, 9, 16, 19, 13, 7, 8, 12, 1, 0, 4, 23, 28,//24 86, 126, 147, 42, 16, 27, 25, 3, 0, 1, 3, 35, 54, 94, 145, 114, 153, 147, 180, 151, 129, 114, 86, 33, 24, 31, 22, 22, 25, 11, 24, 6, 9, 20, 24, 40,//25 244, 273, 176, 62, 6, 16, 20, 6, 1, 4, 31, 58, 80, 90, 107, 157, 181, 206, 254, 225, 269, 151, 100, 87, 41, 43, 30, 20, 18, 24, 10, 1, 10, 34, 73, 137,//26 499, 309, 145, 71, 18, 30, 21, 36, 30, 25, 22, 43, 45, 132, 180, 216, 225, 325, 436, 455, 378, 138, 72, 51, 21, 37, 28, 3, 17, 26, 5, 21, 32, 79, 158, 357,//27 463, 119, 15, 44, 15, 33, 40, 30, 24, 27, 19, 35, 53, 113, 225, 313, 425, 594, 531, 432, 223, 92, 34, 8, 0, 5, 4, 7, 8, 13, 28, 104, 249, 318, 354, 531,//28 174, 21, 1, 0, 1, 17, 10, 3, 4, 13, 20, 23, 72, 120, 275, 490, 579, 477, 271, 124, 48, 17, 2, 0, 0, 0, 8, 7, 0, 13, 91, 851, 2514, 1280, 752, 630,//29 36, 3, 7, 1, 0, 1, 0, 0, 0, 0, 1, 5, 48, 158, 339, 299, 137, 111, 57, 29, 2, 1, 0, 0, 0, 0, 0, 0, 0, 11, 179, 2348, 4535, 1658, 748, 240,//30 4, 0, 16, 1, 0, 0, 0, 0, 0, 0, 5, 12, 14, 74, 122, 40, 1, 10, 7, 2, 0, 0, 0, 0, 0, 0, 0, 0, 10, 12, 140, 626, 736, 309, 95, 15,//31 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 1, 13, 6, 4, 0, 0, 0, 11, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 10, 60, 85, 28, 8, 0, 0,//32 0, 0, 0, 0, 0, 3, 9, 0, 0, 0, 0, 0, 3, 9, 3, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11, 10, 5, 6, 5, 0, 0, 0, 0,//33 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 7, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 4, 0, 0, 0, 0, 0, 0, 0,//34 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//35 }; ftype32 rama_pro[] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 0 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 1 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 2 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 3 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 4 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 5 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 6 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 7 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 8 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 9 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//10 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//11 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//12 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//13 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//14 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//15 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//16 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//17 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//18 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//19 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//20 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//21 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//22 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//23 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//24 3, 7, 8, 8, 18, 16, 7, 0, 0, 0, 0, 0, 0, 0, 3, 7, 11, 11, 6, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//25 89, 84, 65, 44, 8, 7, 10, 0, 0, 0, 0, 4, 23, 29, 25, 34, 70, 44, 34, 9, 0, 0, 0, 1, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, 47,//26 245, 142, 121, 55, 11, 26, 52, 86, 22, 15, 15, 16, 45, 95, 111, 269, 327, 234, 109, 37, 3, 2, 2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 9, 122, 217,//27 399, 100, 43, 21, 45, 111, 203, 246, 126, 59, 69, 61, 149, 349, 658, 1240, 1354, 828, 239, 58, 16, 12, 7, 6, 1, 4, 2, 0, 0, 0, 0, 0, 28, 138, 434, 704,//28 309, 35, 10, 3, 10, 67, 101, 68, 42, 34, 26, 75, 280, 912, 2196, 3282, 2681, 1103, 162, 21, 3, 1, 1, 2, 11, 4, 2, 4, 2, 1, 7, 45, 400, 1155, 1852, 1359,//29 62, 9, 2, 5, 4, 3, 8, 0, 0, 9, 36, 37, 404, 1893, 3871, 3571, 1491, 290, 38, 11, 0, 0, 0, 0, 0, 0, 0, 4, 2, 14, 48, 615, 2889, 4269, 2608, 601,//30 0, 4, 3, 0, 0, 0, 0, 0, 0, 4, 14, 19, 366, 1302, 1543, 683, 130, 8, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 93, 961, 2346, 1684, 400, 18,//31 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 20, 82, 119, 85, 14, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19, 81, 230, 242, 85, 11, 0,//32 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 11, 8, 2, 5, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 5, 33, 31, 4, 1, 0, 0,//33 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 2, 3, 0, 0, 0, 0,//34 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//35 }; ftype32 rama_ngp[] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 2, 3, 0, 0, 0, 0,// 0 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 7, 5, 2, 0, 0, 0, 0, 0, 0,// 1 0, 0, 0, 0, 0, 3, 4, 0, 0, 0, 0, 0, 0, 5, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 1, 3, 8, 0, 0, 0, 0,// 2 0, 0, 0, 0, 1, 26, 46, 23, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 3 0, 0, 1, 14, 170, 518, 444, 135, 18, 3, 4, 5, 0, 0, 0, 0, 0, 0, 0, 0, 1, 7, 10, 29, 22, 6, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0,// 4 0, 7, 164, 821, 2467, 2335, 972, 229, 38, 7, 10, 8, 0, 0, 0, 0, 0, 0, 0, 1, 4, 29, 51, 157, 87, 29, 22, 0, 0, 0, 0, 0, 0, 5, 2, 0,// 5 46, 354, 1203, 2297, 2859, 1352, 417, 140, 36, 3, 19, 19, 3, 0, 0, 1, 2, 7, 29, 9, 36, 49, 58, 85, 90, 45, 22, 1, 3, 14, 22, 11, 18, 16, 15, 10,// 6 276, 752, 962, 848, 373, 77, 42, 30, 15, 5, 10, 10, 9, 3, 6, 8, 14, 16, 42, 15, 9, 13, 11, 10, 16, 14, 8, 0, 2, 26, 99, 65, 35, 12, 32, 65,// 7 166, 207, 109, 52, 7, 10, 9, 15, 17, 5, 5, 7, 3, 6, 18, 22, 16, 7, 3, 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, 7, 33, 39, 17, 6, 21, 111,// 8 18, 15, 0, 0, 0, 3, 6, 1, 12, 0, 10, 1, 9, 11, 5, 8, 1, 0, 0, 0, 2, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 2, 14,// 9 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,//10 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 1,//11 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 2,//12 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 4, 0, 0, 0,//13 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 14, 3, 1, 0,//14 0, 0, 0, 0, 0, 5, 3, 0, 0, 0, 0, 3, 8, 9, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 2, 0,//15 0, 0, 0, 0, 0, 3, 2, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 4, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0,//16 0, 0, 0, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0, 0, 6, 16, 12, 16, 3, 0, 1, 2, 0, 0, 0, 0, 0, 0, 0, 5, 2, 0, 5, 2, 0, 0,//17 0, 0, 0, 0, 0, 0, 0, 4, 5, 7, 8, 5, 4, 11, 36, 74, 164, 192, 69, 20, 4, 7, 0, 0, 0, 0, 0, 0, 0, 7, 3, 0, 0, 0, 0, 0,//18 2, 2, 3, 1, 3, 7, 9, 23, 37, 57, 40, 35, 62, 161, 397, 884, 1539, 1299, 524, 153, 31, 8, 0, 0, 0, 1, 6, 0, 0, 5, 3, 0, 0, 0, 0, 0,//19 16, 22, 24, 18, 31, 41, 55, 135, 119, 122, 187, 269, 365, 760, 1462, 2646, 4068, 2973, 1140, 323, 91, 27, 2, 0, 1, 2, 16, 2, 20, 13, 11, 2, 8, 9, 5, 2,//20 65, 105, 141, 97, 107, 112, 206, 297, 260, 302, 376, 583, 976, 1843, 3301, 4919, 5142, 3134, 1234, 421, 112, 36, 12, 2, 5, 15, 9, 9, 13, 42, 22, 11, 15, 40, 34, 36,//21 215, 326, 337, 260, 286, 224, 427, 636, 531, 416, 627, 1304, 2420, 4039, 5543, 6810, 6445, 3344, 1056, 322, 109, 11, 10, 11, 15, 17, 3, 19, 33, 92, 76, 61, 39, 78, 103, 174,//22 807, 852, 845, 653, 539, 340, 574, 1144, 1005, 652, 999, 2377, 5342, 8103, 7864, 7454, 6508, 3025, 893, 281, 109, 29, 13, 17, 29, 18, 15, 42, 72, 91, 122, 192, 213, 318, 367, 670,//23 1774, 1897, 1793, 1122, 556, 188, 227, 471, 600, 823, 1461, 3182, 7185,10522, 7989, 5999, 4607, 1941, 688, 286, 147, 58, 60, 21, 49, 29, 27, 68, 76, 128, 222, 341, 383, 670, 1032, 1362,//24 2961, 3726, 2711, 1208, 435, 157, 106, 90, 221, 646, 1795, 4095, 8039, 9609, 6837, 4629, 3183, 1428, 604, 199, 87, 32, 29, 7, 19, 30, 48, 55, 93, 136, 278, 545, 710, 1067, 1726, 2191,//25 5516, 5175, 2490, 769, 268, 141, 209, 303, 458, 875, 2273, 4174, 6766, 7542, 5419, 3686, 2828, 1522, 709, 257, 65, 18, 29, 8, 15, 30, 19, 34, 83, 147, 324, 1002, 1361, 1833, 2523, 3674,//26 7319, 4002, 1093, 251, 193, 284, 568, 878, 1058, 1420, 2200, 3704, 5133, 6007, 4894, 3567, 3106, 1918, 926, 405, 72, 4, 4, 6, 4, 31, 3, 7, 51, 130, 424, 1324, 2216, 3224, 4255, 6717,//27 4905, 1403, 224, 68, 80, 205, 495, 811, 922, 945, 1401, 2495, 4199, 6009, 5594, 5039, 4551, 2869, 990, 337, 49, 5, 0, 0, 0, 2, 0, 2, 39, 113, 547, 2674, 6560, 7703, 7839, 8289,//28 1646, 228, 24, 16, 11, 52, 44, 93, 153, 115, 312, 1043, 2929, 6120, 7732, 6801, 4734, 1953, 396, 36, 4, 1, 0, 0, 0, 0, 5, 3, 12, 65, 1086,21027,57767,28567,15321, 8073,//29 188, 23, 3, 0, 5, 3, 0, 2, 15, 23, 40, 295, 1803, 5781, 7356, 4257, 1641, 351, 28, 4, 0, 0, 0, 0, 6, 5, 2, 3, 14, 74, 2655,49493,86255,29323,10531, 2193,//30 5, 4, 3, 0, 0, 0, 0, 0, 0, 6, 6, 85, 795, 2705, 2139, 709, 97, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 14, 85, 1433,10936,11859, 4044, 687, 60,//31 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 4, 39, 187, 346, 118, 18, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 17, 48, 323, 729, 469, 110, 5, 2,//32 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17, 36, 15, 1, 4, 7, 0, 0, 0, 0, 0, 0, 0, 4, 3, 0, 2, 12, 25, 26, 41, 8, 4, 15, 1,//33 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 6, 18, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 2, 0, 0, 0, 7, 3, 13, 0, 0, 2, 0,//34 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 6, 0, 0, 0, 0,//35 }; int rama5_data_size = 72; ftype32 rama5_gly[] = { // 0 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 1 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 2 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 3 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 4 0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 5 0,0,0,0,0,0,0,1,3,4,5,4,4,3,2,1,1,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,2,3,4,5,5,3,2,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 6 0,0,0,0,1,4,7,12,16,18,17,14,10,7,4,3,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,2,4,7,10,13,15,14,10,5,2,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 7 0,0,2,5,12,21,35,51,61,62,53,40,25,15,8,4,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1, 1,1,1,2,4,8,14,21,28,33,34,30,22,12,5,2,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 8 1,5,12,25,44,75,117,157,178,175,145,111,84,30,14,6,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2, 2,3,5,9,15,24,35,48,58,63,62,55,40,23,11,4,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 9 10,22,43,74,121,192,279,346,381,402,336,227,143,56,23,9,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,5, 7,11,17,26,38,53,71,90,105,121,128,100,67,41,20,8,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,4, // 10 35,65,108,169,259,374,560,622,689,668,551,400,230,102,35,12,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,4,8,13, 20,30,43,59,78,98,137,164,193,228,188,137,103,65,34,14,5,1, 0,0,0,0,0,0,0,0,0,0,0,1,1,1,2,3,6,16, // 11 96,147,220,318,465,682,931,1045,1207,1190,812,494,305,135,80,14,3,1, 0,0,0,0,0,0,0,0,0,0,0,1,2,4,8,13,21,33, 48,80,91,114,138,160,205,248,291,319,234,224,167,89,44,20,8,3, 1,0,0,0,0,0,0,0,1,1,1,1,2,3,4,10,24,58, // 12 202,282,397,606,852,1104,1390,1687,1973,2022,1179,573,352,158,52,15,4,1, 0,0,0,0,0,0,0,0,0,1,2,3,7,13,21,34,60,74, 102,181,167,193,221,306,391,445,331,346,251,204,183,95,49,24,11,5, 2,1,1,1,2,2,2,2,2,2,3,3,4,7,14,32,69,133, // 13 375,506,662,940,1119,1290,1398,1690,2039,1881,1042,595,312,140,48,14,4,1, 1,1,1,1,1,0,0,0,1,3,6,11,19,31,48,73,116,136, 169,304,324,369,379,402,405,379,321,295,251,213,183,127,50,25,14,9, 4,3,3,4,5,5,6,6,6,6,7,8,11,20,42,85,152,246, // 14 609,800,1069,1226,1286,1271,1376,1477,1329,1078,715,462,246,114,37,12,5,3, 2,3,3,3,3,2,2,3,5,9,16,26,41,61,95,156,164,218, 283,435,431,536,475,407,399,321,294,260,216,183,146,105,58,25,22,19, 6,5,6,7,9,9,10,10,10,11,12,15,25,49,97,173,280,435, // 15 966,1261,1585,1748,1363,1171,1121,1041,860,687,480,340,178,87,24,10,5,5, 5,5,6,6,6,6,6,7,12,20,32,49,73,103,148,258,253,372, 408,525,541,559,550,499,389,326,301,266,226,153,104,61,40,35,21,14, 7,8,9,11,12,13,14,14,15,16,19,28,50,97,177,298,483,753, // 16 1481,1628,1517,1393,1176,1029,881,687,567,447,294,182,93,45,17,9,7,7, 7,8,10,11,11,11,12,15,22,41,52,80,158,212,215,322,372,439, 558,560,591,509,472,439,323,264,247,183,160,140,94,57,39,67,24,10, 9,9,12,15,16,16,52,17,18,21,28,45,85,159,273,447,670,1042, // 17 1415,1475,1546,1259,1001,793,550,414,318,254,153,82,45,40,21,9,8,9, 10,12,14,16,18,18,20,24,37,78,83,118,173,226,295,418,502,540, 485,432,562,535,414,347,268,278,200,174,133,103,61,54,37,46,38,16, 9,10,14,17,17,19,35,22,47,26,38,66,123,230,407,608,858,1192, // 18 1393,1359,1277,988,726,527,395,285,166,106,63,60,28,20,13,9,11,12, 14,16,18,22,24,25,28,41,68,88,116,153,184,261,331,379,421,477, 576,441,419,361,308,344,244,227,163,132,106,61,48,43,34,24,21,12, 9,9,12,14,49,16,22,19,66,30,47,84,180,294,510,721,1014,1286, // 19 1058,958,910,751,502,342,246,148,86,52,28,21,20,13,9,11,14,16, 37,20,25,34,45,34,34,56,112,99,117,176,242,315,329,341,328,354, 478,430,407,312,247,207,168,178,141,98,72,55,48,40,31,22,14,10, 8,7,8,9,10,11,14,32,25,33,53,97,209,355,668,852,1018,1065, // 20 805,696,619,469,329,225,150,102,52,32,17,16,19,13,9,13,16,19, 29,21,27,35,43,35,49,91,106,102,142,192,193,337,342,281,272,322, 360,332,268,234,207,186,149,114,98,80,68,81,49,39,26,18,19,15, 7,5,5,5,7,9,14,29,23,33,54,93,169,374,575,832,819,831, // 21 572,548,395,308,278,176,92,45,27,17,12,10,10,9,9,16,27,18, 19,35,35,28,30,44,48,60,61,86,116,232,179,253,292,269,268,317, 294,248,247,200,183,168,135,153,113,96,60,53,48,38,23,16,22,17, 5,3,3,3,4,7,15,21,21,30,50,84,151,298,484,530,546,633, // 22 379,320,280,235,193,101,55,27,17,12,9,8,8,8,9,16,28,15, 16,17,28,50,29,48,45,53,69,94,106,111,143,213,188,214,189,207, 256,243,202,182,177,135,136,133,119,87,82,58,50,46,55,29,19,6, 3,2,1,2,3,5,10,14,17,26,42,97,129,223,343,355,427,404, // 23 261,210,160,122,98,57,32,19,18,22,10,8,7,7,8,9,10,11, 13,16,19,21,24,29,34,38,52,60,81,93,133,193,166,194,165,196, 192,167,203,171,153,129,130,131,115,81,58,63,53,34,20,17,10,4, 2,1,1,2,3,4,6,9,13,21,35,77,103,184,216,206,234,243, // 24 130,112,111,75,51,34,22,15,16,19,9,7,7,6,6,7,7,9, 11,13,16,19,21,24,29,32,50,63,97,83,99,164,146,210,163,176, 179,191,204,185,164,131,135,132,105,104,62,60,53,34,20,9,5,3, 2,1,1,2,2,4,5,7,18,45,27,46,98,82,108,137,163,193, // 25 88,76,55,43,32,22,16,12,9,8,7,6,6,5,5,5,9,15, 10,11,13,15,17,19,29,34,33,40,55,70,85,105,109,132,185,212, 162,154,198,189,165,171,132,157,107,81,59,45,33,22,13,8,5,3, 1,1,1,2,2,3,4,6,9,14,35,45,42,64,102,101,102,111, // 26 70,52,35,30,26,17,11,9,8,6,6,5,4,4,3,4,9,17, 10,9,11,12,14,15,24,32,58,42,44,57,105,101,123,153,151,207, 167,172,201,224,212,198,206,160,117,88,61,44,32,24,12,7,4,2, 1,1,1,2,2,2,3,5,9,13,17,23,32,75,73,76,61,81, // 27 34,29,24,24,22,14,8,6,6,5,4,3,3,2,2,2,3,5, 6,7,8,9,10,12,14,20,25,27,33,44,58,73,94,124,119,195, 198,216,204,227,253,203,180,153,119,93,59,38,32,33,12,6,3,2, 1,1,1,2,2,2,21,8,9,12,16,47,26,83,43,45,45,41, // 28 23,20,17,16,13,8,6,4,4,3,3,2,2,1,1,2,2,3, 5,6,7,7,8,9,12,15,19,23,29,39,52,67,85,125,135,166, 262,215,202,197,185,183,167,137,167,86,52,37,23,17,8,5,3,1, 1,1,2,2,2,2,15,7,9,13,17,29,22,25,29,33,34,30, // 29 15,13,13,11,7,5,4,2,2,2,1,1,1,1,1,1,2,3, 4,5,6,6,6,7,10,13,17,21,28,50,65,103,124,116,142,183, 216,202,255,203,213,187,191,130,124,74,43,46,26,11,6,3,2,1, 1,1,2,3,3,3,4,6,9,12,16,18,19,19,20,23,26,21, // 30 9,7,21,18,3,2,2,1,1,1,0,0,0,0,1,1,2,3, 4,5,5,5,5,5,8,11,15,19,28,49,82,81,97,135,197,270, 252,273,276,240,244,209,163,166,111,62,38,24,14,8,4,2,1,1, 1,2,2,3,3,4,4,6,7,10,12,14,14,13,12,15,16,14, // 31 4,3,3,2,1,1,0,0,0,0,0,0,0,0,0,1,2,3, 3,4,4,5,4,5,7,9,13,18,26,41,62,98,109,153,194,320, 305,309,288,271,260,217,174,130,80,76,50,19,11,6,3,1,1,1, 1,2,3,3,4,4,5,5,6,6,8,9,9,8,8,8,12,6, // 32 3,2,1,1,1,0,0,0,0,0,0,0,0,0,0,1,2,2, 3,3,3,27,11,5,6,9,12,18,27,51,71,101,133,168,239,292, 314,351,341,386,303,213,211,144,68,47,28,16,10,5,3,1,1,1, 1,2,3,4,4,4,39,5,4,4,4,5,5,4,4,4,32,5, // 33 2,1,1,1,1,1,1,0,0,0,0,0,0,0,0,1,2,2, 3,3,3,4,4,5,7,9,13,19,30,51,71,98,141,212,276,334, 338,362,362,396,338,226,198,126,65,39,24,15,10,6,4,2,1,1, 1,2,3,3,4,4,5,4,3,3,2,2,2,2,2,2,2,2, // 34 1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,1,1,2, 2,3,3,5,6,8,8,10,14,20,32,50,79,147,170,236,292,307, 424,431,387,349,233,176,164,93,61,37,23,15,11,8,5,3,1,1, 1,1,2,3,3,3,3,3,2,2,1,1,1,1,1,1,1,1, // 35 1,1,1,1,1,1,1,0,0,0,35,0,0,0,1,1,1,2, 2,2,3,6,10,11,11,12,17,31,64,81,82,173,229,324,379,467, 529,415,378,362,272,199,112,72,51,39,22,15,12,11,8,5,2,1, 1,1,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1, // 36 1,1,1,1,1,1,1,0,0,0,0,1,1,1,1,1,1,1, 1,2,3,6,11,13,13,14,23,43,56,59,88,138,206,372,381,418, 611,418,381,372,206,138,88,59,56,43,23,14,13,13,11,6,3,2, 1,1,1,1,1,1,1,1,0,0,0,0,1,1,1,1,1,1, // 37 1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,1, 1,1,2,5,8,11,12,15,22,39,51,72,112,199,272,362,378,415, 529,467,379,324,229,173,82,81,64,31,17,12,11,11,10,6,3,2, 2,2,1,1,1,0,0,0,35,0,0,0,1,1,1,1,1,1, // 38 1,1,1,1,1,1,1,1,1,2,2,3,3,3,3,3,2,1, 1,1,1,3,5,8,11,15,23,37,61,93,164,176,233,350,387,431, 424,307,292,236,170,147,79,50,32,20,14,10,8,8,6,5,3,3, 2,2,1,1,0,0,0,0,0,0,0,0,1,1,1,1,1,1, // 39 2,2,2,2,2,2,2,2,2,3,3,4,5,4,4,3,3,2, 1,1,1,2,4,6,10,15,24,39,65,126,198,226,338,396,362,362, 338,334,276,212,141,98,71,51,30,19,13,9,7,5,4,4,3,3, 3,2,2,1,0,0,0,0,0,0,0,0,1,1,1,1,1,1, // 40 3,5,32,4,4,4,5,5,4,4,4,5,39,4,4,4,3,2, 1,1,1,1,3,5,10,16,28,47,68,144,211,213,303,386,341,351, 314,292,239,168,133,101,71,51,27,18,12,9,6,5,11,27,3,3, 3,2,2,1,0,0,0,0,0,0,0,0,0,0,1,1,1,2, // 41 4,6,12,8,8,8,9,9,8,6,6,5,5,4,4,3,3,2, 1,1,1,1,3,6,11,19,50,76,80,130,174,217,260,271,288,309, 305,320,194,153,109,98,62,41,26,18,13,9,7,5,4,5,4,4, 3,3,2,1,0,0,0,0,0,0,0,0,0,1,1,2,3,3, // 42 9,14,16,15,12,13,14,14,12,10,7,6,4,4,3,3,2,2, 1,1,1,2,4,8,14,24,38,62,111,166,163,209,244,240,276,273, 252,270,197,135,97,81,82,49,28,19,15,11,8,5,5,5,5,5, 4,3,2,1,1,0,0,0,0,1,1,1,2,2,3,18,21,7, // 43 15,21,26,23,20,19,19,18,16,12,9,6,4,3,3,3,2,1, 1,1,2,3,6,11,26,46,43,74,124,130,191,187,213,203,255,202, 216,183,142,116,124,103,65,50,28,21,17,13,10,7,6,6,6,5, 4,3,2,1,1,1,1,1,1,2,2,2,4,5,7,11,13,13, // 44 23,30,34,33,29,25,22,29,17,13,9,7,15,2,2,2,2,1, 1,1,3,5,8,17,23,37,52,86,167,137,167,183,185,197,202,215, 262,166,135,125,85,67,52,39,29,23,19,15,12,9,8,7,7,6, 5,3,2,2,1,1,2,2,3,3,4,4,6,8,13,16,17,20, // 45 34,41,45,45,43,83,26,47,16,12,9,8,21,2,2,2,1,1, 1,2,3,6,12,33,32,38,59,93,119,153,180,203,253,227,204,216, 198,195,119,124,94,73,58,44,33,27,25,20,14,12,10,9,8,7, 6,5,3,2,2,2,3,3,4,5,6,6,8,14,22,24,24,29, // 46 70,81,61,76,73,75,32,23,17,13,9,5,3,2,2,2,1,1, 1,2,4,7,12,24,32,44,61,88,117,160,206,198,212,224,201,172, 167,207,151,153,123,101,105,57,44,42,58,32,24,15,14,12,11,9, 10,17,9,4,3,4,4,5,6,6,8,9,11,17,26,30,35,52, // 47 88,111,102,101,102,64,42,45,35,14,9,6,4,3,2,2,1,1, 1,3,5,8,13,22,33,45,59,81,107,157,132,171,165,189,198,154, 162,212,185,132,109,105,85,70,55,40,33,34,29,19,17,15,13,11, 10,15,9,5,5,5,6,6,7,8,9,12,16,22,32,43,55,76, // 48 130,193,163,137,108,82,98,46,27,45,18,7,5,4,2,2,1,1, 2,3,5,9,20,34,53,60,62,104,105,132,135,131,164,185,204,191, 179,176,163,210,146,164,99,83,97,63,50,32,29,24,21,19,16,13, 11,9,7,7,6,6,7,7,9,19,16,15,22,34,51,75,111,112, // 49 261,243,234,206,216,184,103,77,35,21,13,9,6,4,3,2,1,1, 2,4,10,17,20,34,53,63,58,81,115,131,130,129,153,171,203,167, 192,196,165,194,166,193,133,93,81,60,52,38,34,29,24,21,19,16, 13,11,10,9,8,7,7,8,10,22,18,19,32,57,98,122,160,210, // 50 379,404,427,355,343,223,129,97,42,26,17,14,10,5,3,2,1,2, 3,6,19,29,55,46,50,58,82,87,119,133,136,135,177,182,202,243, 256,207,189,214,188,213,143,111,106,94,69,53,45,48,29,50,28,17, 16,15,28,16,9,8,8,8,9,12,17,27,55,101,193,235,280,320, // 51 572,633,546,530,484,298,151,84,50,30,21,21,15,7,4,3,3,3, 5,17,22,16,23,38,48,53,60,96,113,153,135,168,183,200,247,248, 294,317,268,269,292,253,179,232,116,86,61,60,48,44,30,28,35,35, 19,18,27,16,9,9,10,10,12,17,27,45,92,176,278,308,395,548, // 52 805,831,819,832,575,374,169,93,54,33,23,29,14,9,7,5,5,5, 7,15,19,18,26,39,49,81,68,80,98,114,149,186,207,234,268,332, 360,322,272,281,342,337,193,192,142,102,106,91,49,35,43,35,27,21, 29,19,16,13,9,13,19,16,17,32,52,102,150,225,329,469,619,696, // 53 1058,1065,1018,852,668,355,209,97,53,33,25,32,14,11,10,9,8,7, 8,10,14,22,31,40,48,55,72,98,141,178,168,207,247,312,407,430, 478,354,328,341,329,315,242,176,117,99,112,56,34,34,45,34,25,20, 37,16,14,11,9,13,20,21,28,52,86,148,246,342,502,751,910,958, // 54 1393,1286,1014,721,510,294,180,84,47,30,66,19,22,16,49,14,12,9, 9,12,21,24,34,43,48,61,106,132,163,227,244,344,308,361,419,441, 576,477,421,379,331,261,184,153,116,88,68,41,28,25,24,22,18,16, 14,12,11,9,13,20,28,60,63,106,166,285,395,527,726,988,1277,1359, // 55 1415,1192,858,608,407,230,123,66,38,26,47,22,35,19,17,17,14,10, 9,16,38,46,37,54,61,103,133,174,200,278,268,347,414,535,562,432, 485,540,502,418,295,226,173,118,83,78,37,24,20,18,18,16,14,12, 10,9,8,9,21,40,45,82,153,254,318,414,550,793,1001,1259,1546,1475, // 56 1481,1042,670,447,273,159,85,45,28,21,18,17,52,16,16,15,12,9, 9,10,24,67,39,57,94,140,160,183,247,264,323,439,472,509,591,560, 558,439,372,322,215,212,158,80,52,41,22,15,12,11,11,11,10,8, 7,7,7,9,17,45,93,182,294,447,566,687,880,1029,1175,1393,1517,1628, // 57 966,753,483,298,177,97,50,28,19,16,15,14,14,13,12,11,9,8, 7,14,21,35,40,61,104,153,226,266,301,326,389,499,550,559,541,525, 408,372,253,258,148,103,73,49,32,20,12,7,6,6,6,6,6,5, 5,5,5,10,24,87,178,340,480,687,860,1040,1120,1170,1362,1748,1585,1261, // 58 609,435,280,173,97,49,25,15,12,11,10,10,10,9,9,7,6,5, 6,19,22,25,58,105,146,183,216,260,294,321,399,407,475,536,431,435, 283,218,164,156,95,61,41,26,16,9,5,3,2,2,3,3,3,3, 2,3,5,12,37,114,246,462,714,1078,1329,1476,1375,1271,1285,1226,1069,800, // 59 375,246,152,85,42,20,11,8,7,6,6,6,6,5,5,4,3,3, 4,9,14,25,50,127,183,213,251,295,321,379,405,402,379,369,324,304, 169,136,116,73,48,31,19,11,6,3,1,0,0,0,1,1,1,1, 1,1,4,14,48,140,312,595,1041,1881,2038,1689,1397,1289,1118,940,662,506, // 60 202,133,69,32,14,7,4,3,3,2,2,2,2,2,2,1,1,1, 2,5,11,24,49,95,183,204,251,346,331,445,391,306,221,193,167,181, 102,74,60,34,21,13,7,3,2,1,0,0,0,0,0,0,0,0, 0,1,4,15,52,158,352,573,1178,2021,1972,1686,1389,1103,852,606,397,282, // 61 96,58,24,10,4,3,2,1,1,1,1,0,0,0,0,0,0,0, 1,3,8,20,44,89,167,224,234,319,291,248,205,160,138,114,91,80, 48,33,21,13,8,4,2,1,0,0,0,0,0,0,0,0,0,0, 0,1,3,14,80,135,305,494,812,1190,1206,1044,930,681,464,318,220,147, // 62 35,16,6,3,2,1,1,1,0,0,0,0,0,0,0,0,0,0, 0,1,5,14,34,65,103,137,188,228,193,164,137,98,78,59,43,30, 20,13,8,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,12,35,102,230,400,551,668,688,622,560,374,259,169,108,65, // 63 10,4,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,8,20,41,67,100,128,121,105,90,71,53,38,26,17,11, 7,5,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,9,23,56,143,227,336,402,381,346,279,191,121,74,43,22, // 64 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,4,11,23,40,55,62,63,58,48,35,24,15,9,5,3, 2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,6,14,30,84,111,145,175,178,157,117,75,44,25,12,5, // 65 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,2,5,12,22,30,34,33,28,21,14,8,4,2,1,1, 1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,4,8,15,25,40,53,62,61,51,35,21,12,5,2,0, // 66 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,2,5,10,14,15,13,10,7,4,2,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,3,4,7,10,14,17,18,16,12,7,4,1,0,0,0, // 67 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,2,3,5,5,4,3,2,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,1,1,2,3,4,4,5,4,3,1,0,0,0,0,0,0, // 68 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0, // 69 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 70 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 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= { // 0 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 1 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 2 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 3 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 4 0,0,0,0,0,0,0,0,1,2,2,3,3,2,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 5 0,0,0,0,0,0,1,3,5,7,9,10,9,7,4,2,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 6 0,0,0,0,1,3,7,13,19,23,24,24,21,15,9,5,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,1,1,1,1,1,7,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 7 0,0,0,2,6,13,24,35,45,51,57,46,37,26,17,9,5,2, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,2,2,2,2,2,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 8 0,1,4,10,19,34,53,71,89,90,96,86,65,42,27,14,7,3, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,5,3,3,4,4,4,3,2,1,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 9 2,6,12,24,41,65,91,114,140,147,142,121,97,58,39,18,9,4, 2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,7,4,6,9,6,5,4,3,2,1,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 10 7,14,26,43,68,101,130,158,208,235,211,149,129,73,46,22,10,5, 2,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,2,3,5,6,13,16,8,7,6,4,3,2,1, 0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,3, // 11 14,25,41,64,102,148,206,247,317,288,202,153,108,68,41,19,9,4, 2,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,1,1,1,2,2,4,5,6,13,19,9,9,8,4,3,2,1, 0,0,0,0,1,1,2,2,1,1,1,1,1,1,1,1,3,7, // 12 21,36,56,95,144,181,210,250,245,212,173,128,80,53,38,20,8,4, 2,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,1,3, 5,1,1,2,5,4,3,5,6,7,9,9,8,6,4,3,2,1, 0,0,0,1,1,2,3,3,3,2,2,7,1,1,2,6,7,12, // 13 28,48,76,105,132,167,174,181,170,142,112,83,55,33,19,12,7,3, 2,1,1,1,1,1,0,0,0,0,0,0,0,2,1,0,1,1, 5,1,1,1,2,2,3,3,4,5,7,8,6,4,3,2,1,1, 0,0,1,1,2,5,6,5,4,3,3,3,2,2,3,7,12,16, // 14 32,51,73,92,98,125,122,123,109,91,69,48,31,18,10,6,3,2, 1,1,1,1,1,1,1,1,0,0,0,0,0,4,1,1,3,1, 5,1,1,1,1,2,2,2,3,3,4,4,3,3,2,1,1,0, 0,0,1,1,2,5,7,6,5,4,3,2,2,3,4,6,16,19, // 15 38,41,55,57,70,87,73,70,58,47,34,23,13,8,9,3,2,1, 1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,3,2, 1,1,1,1,1,1,1,1,1,1,1,2,1,1,1,1,0,0, 0,0,1,1,2,3,4,5,4,4,3,2,2,3,4,6,11,24, // 16 22,26,31,36,39,39,37,32,26,19,13,7,4,3,4,1,1,1, 1,1,0,0,0,0,1,1,1,1,3,1,1,6,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,2,3,3,3,3,2,2,2,2,3,6,14,22, // 17 13,16,18,20,20,18,16,12,9,5,3,2,1,1,1,1,1,0, 0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,2,2,2,2,2,1,1,1,2,3,4,8,10, // 18 7,8,9,9,8,7,5,3,2,1,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,1,1,1,0,0,1,2,3,4,6, // 19 3,4,3,3,2,2,1,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,3, // 20 1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1, // 21 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 22 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 23 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 24 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 25 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 26 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 27 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 28 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 29 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 30 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 31 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 32 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 33 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,1,1,2,3,3,3,3,2, 2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 34 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,2,3,5,7,10,11,12,11,8, 6,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0, // 35 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1, 1,1,1,1,1,1,2,3,4,7,11,16,21,27,30,30,27,22, 16,10,5,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0, // 36 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,2, 2,2,2,3,3,4,5,8,12,18,26,37,49,60,67,68,59,47, 34,22,12,6,3,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 37 0,0,0,0,0,0,0,0,0,0,1,1,1,2,2,3,3,4, 4,5,6,6,7,10,13,19,29,40,57,75,96,122,126,128,107,86, 63,42,23,12,6,3,1,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 38 1,1,1,1,1,1,1,1,1,1,2,2,4,5,6,6,7,11, 13,9,11,12,15,19,26,38,59,75,107,137,167,208,208,205,196,141, 101,69,39,20,11,5,3,1,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 39 2,2,3,3,3,3,3,3,3,3,4,12,8,10,10,13,16,14, 15,16,22,25,27,36,49,65,91,127,171,229,296,332,361,353,264,218, 137,93,56,31,15,8,4,2,1,0,0,0,0,0,0,0,0,0, 0,1,1,1,1,1,1,0,0,0,0,0,0,0,1,1,1,1, // 40 4,5,6,6,7,7,7,6,5,6,7,9,12,22,32,18,19,29, 24,24,29,37,54,78,84,108,146,215,278,328,381,429,457,434,342,261, 180,105,76,45,25,12,11,3,1,0,0,0,0,0,0,0,0,1, 1,1,1,1,2,2,1,1,1,1,1,1,1,1,2,2,3,3, // 41 8,10,11,12,12,12,12,14,13,14,12,15,19,27,31,29,28,32, 37,39,45,56,79,100,132,182,230,298,365,453,489,546,529,508,381,289, 204,121,73,40,23,12,6,3,1,0,0,0,0,0,1,1,1,1, 1,2,2,3,6,3,3,2,2,2,2,6,2,3,4,4,5,7, // 42 16,18,20,21,21,20,18,23,23,22,20,25,30,40,43,50,44,43, 45,56,66,86,117,154,195,264,328,404,484,568,599,663,613,595,435,312, 218,126,74,44,24,14,6,3,1,1,1,1,1,1,1,1,1,1, 2,2,3,4,9,4,4,4,4,4,4,8,5,7,7,9,11,13, // 43 29,32,34,35,38,32,29,34,27,33,36,39,50,62,56,60,62,58, 62,74,93,127,163,227,298,385,457,563,632,705,761,773,712,615,498,334, 232,130,76,46,26,16,7,3,2,1,1,1,1,1,1,1,1,2, 2,3,4,5,6,6,7,7,7,7,8,8,17,15,15,17,20,24, // 44 49,53,55,58,71,52,49,52,46,44,41,53,61,71,77,77,90,74, 76,102,129,173,234,329,455,547,647,719,818,893,900,863,816,673,497,332, 213,140,75,43,25,13,7,4,2,1,1,2,2,2,2,2,2,2, 3,4,5,7,8,9,10,10,11,12,13,15,18,23,26,30,44,44, // 45 87,90,92,97,87,87,86,62,69,48,50,59,77,85,109,90,104,106, 102,116,170,247,320,441,602,704,800,899,957,953,908,906,852,654,474,318, 200,131,72,46,23,13,7,4,3,2,2,2,2,2,2,2,2,3, 4,5,7,8,10,16,15,15,21,22,31,25,30,39,45,51,71,87, // 46 125,134,146,142,122,117,99,72,62,59,54,62,68,86,89,87,103,118, 119,136,190,275,387,531,719,826,938,1035,1020,961,922,873,758,604,440,298, 186,114,65,39,22,13,8,5,3,2,2,2,2,2,2,2,3,5, 7,6,11,10,12,16,18,23,30,33,36,41,50,60,74,102,110,118, // 47 183,205,205,198,184,150,115,89,71,65,51,57,61,77,86,87,102,120, 134,159,229,323,453,633,845,992,1098,1123,1092,975,916,833,712,568,405,264, 164,100,58,34,21,13,8,6,4,3,3,2,4,4,3,3,4,5, 8,8,15,14,17,22,23,31,39,47,53,60,74,83,104,138,157,163, // 48 268,274,276,264,252,214,165,110,84,64,45,42,52,56,73,91,93,112, 160,190,258,389,519,713,950,1152,1199,1156,1103,945,873,781,637,497,351,236, 171,95,53,32,23,16,8,13,5,4,3,3,10,5,3,4,5,6, 7,9,11,19,20,28,32,43,52,60,70,84,117,128,167,182,208,258, // 49 337,366,358,347,335,227,179,124,81,63,41,35,36,41,49,62,84,99, 149,192,294,443,598,802,1022,1212,1201,1141,1084,974,821,647,617,454,310,223, 145,79,49,30,19,12,8,12,4,4,3,2,3,3,3,4,7,7, 7,9,11,14,20,29,37,58,71,80,92,121,154,168,197,258,286,314, // 50 461,473,471,407,331,254,204,125,76,48,41,39,34,35,42,56,77,95, 136,205,304,453,615,808,1065,1099,1132,1117,1006,878,735,617,497,364,264,185, 124,80,47,29,18,11,7,5,3,3,2,2,2,3,4,5,5,5, 11,10,11,20,21,36,49,70,85,102,115,145,183,214,276,324,396,404, // 51 541,533,521,421,342,247,176,111,71,47,33,33,39,38,45,61,81,105, 153,229,327,470,604,778,927,1001,1028,998,880,762,635,554,443,355,255,181, 117,79,47,31,18,11,6,7,3,2,2,2,2,3,4,5,4,5, 6,9,12,18,24,40,58,81,106,134,157,192,232,277,345,406,454,498, // 52 638,615,559,438,339,244,153,99,69,45,33,34,47,49,56,74,94,123, 170,248,344,465,575,732,850,960,988,928,828,707,592,514,432,368,263,190, 127,84,50,32,20,12,5,6,4,1,1,1,2,2,3,3,3,4, 5,9,13,18,28,46,69,95,134,178,219,260,314,360,451,516,585,601, // 53 814,726,639,464,305,192,126,76,57,39,35,46,50,59,76,91,110,146, 178,258,339,464,571,709,859,894,952,898,795,719,610,502,436,336,262,208, 157,96,62,32,18,9,4,4,4,1,1,1,1,1,6,5,2,3, 4,7,10,20,31,47,82,132,210,280,340,397,468,530,554,615,720,748, // 54 852,709,512,344,227,147,90,57,36,32,35,51,71,78,96,123,130,159, 227,251,312,382,536,628,744,808,846,858,774,675,614,541,489,438,286,224, 154,104,79,36,19,9,4,1,0,0,0,1,1,1,1,1,1,2, 3,6,9,16,34,61,125,205,336,500,598,665,709,732,762,806,855,846, // 55 774,587,424,286,174,102,58,36,28,27,41,50,70,93,110,119,120,150, 193,219,273,360,481,558,670,741,804,827,776,728,651,584,532,446,304,229, 159,100,63,38,18,8,3,1,0,0,0,0,0,1,1,1,1,1, 2,6,10,18,39,89,210,437,726,978,1131,1221,1151,1058,1013,981,960,853, // 56 653,464,312,199,117,65,35,24,21,21,31,36,52,70,84,96,96,112, 133,174,216,287,383,465,590,707,785,833,789,764,703,633,547,452,333,239, 158,98,52,31,16,7,2,0,0,0,0,0,0,0,0,0,0,1, 1,4,9,19,56,171,440,872,1360,1764,2020,2034,1906,1590,1327,1128,1023,807, // 57 540,383,230,131,71,36,19,14,14,15,20,27,36,46,55,77,71,82, 92,131,160,215,310,406,530,694,782,850,847,806,752,669,560,471,344,230, 152,86,43,22,13,6,1,0,0,0,0,0,0,0,0,0,0,0, 1,3,8,25,96,330,783,1436,2174,2765,3134,3095,2745,2166,1700,1356,1078,746, // 58 419,265,154,78,37,17,8,6,6,9,15,18,22,28,33,38,42,47, 56,77,110,147,225,341,495,613,759,893,913,893,788,694,570,422,272,182, 129,59,30,14,6,2,0,0,0,0,0,0,0,0,0,0,0,0, 1,2,8,35,159,506,1132,1975,3103,4118,4744,4533,3614,2736,2105,1578,1098,695, // 59 306,178,90,40,17,7,3,2,3,4,8,10,12,15,18,20,22,25, 31,42,63,105,197,283,407,577,692,871,986,872,719,592,439,311,204,126, 74,39,18,8,3,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,2,9,47,209,626,1346,2431,4229,6649,7923,6169,4175,3105,2229,1507,828,503, // 60 202,102,45,17,6,2,1,1,1,1,2,3,4,6,7,8,9,11, 14,21,37,68,122,215,323,471,611,774,747,628,522,411,334,216,138,83, 45,22,9,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,2,9,52,223,647,1372,2484,4373,5829,5886,4645,3662,2606,1686,1025,599,365, // 61 113,50,19,6,2,1,0,0,0,0,0,1,1,1,2,3,3,4, 5,10,20,43,86,155,245,360,468,572,531,458,375,280,205,136,82,46, 22,9,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,11,47,191,548,1175,2068,3274,4073,4070,3486,2735,1907,1190,691,395,224, // 62 50,18,5,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1, 2,4,11,27,57,111,183,257,327,370,347,310,237,177,115,71,39,19, 8,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,10,34,133,386,852,1473,2138,2530,2611,2330,1790,1198,711,397,218,112, // 63 15,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,2,6,15,35,66,112,165,195,222,212,171,126,86,53,29,14,6, 2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,6,21,75,215,503,860,1219,1444,1493,1293,957,611,343,183,93,42, // 64 2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,8,19,37,66,89,110,109,104,81,57,35,19,9,3,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,4,12,36,97,225,399,560,666,668,560,391,231,123,61,27,9, // 65 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,4,9,19,30,40,47,48,42,32,20,11,5,2,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,4,6,17,40,78,138,198,231,220,172,111,63,35,14,4,1, // 66 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,2,4,8,13,16,18,17,14,9,5,2,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,3,6,13,24,40,55,61,54,40,25,13,9,2,0,0, // 67 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,3,5,5,5,5,3,2,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,5,7,11,13,13,11,7,4,2,1,0,0,0, // 68 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,2,1,1,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,2,2,3,3,3,2,1,0,0,0,0,0,0, // 69 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0, // 70 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 71 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 }; ftype32 rama5_ngl[] = { // 0 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 1 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 2 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 3 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 4 0,0,0,0,0,0,0,0,1,1,2,3,3,2,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 5 0,0,0,0,0,0,1,2,5,7,8,9,8,6,4,2,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 6 0,0,0,0,1,3,7,12,18,22,23,22,19,14,9,5,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,1,1,1,1,1,6,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 7 0,0,0,2,6,13,22,33,43,48,54,44,35,25,16,9,4,2, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,2,2,2,2,1,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 8 0,1,4,9,18,32,50,67,84,85,90,81,61,39,25,13,7,3, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,5,2,3,4,4,3,3,2,1,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 9 2,5,12,22,39,62,86,107,131,138,133,114,91,55,37,17,8,4, 2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,7,4,6,8,6,5,4,3,2,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 10 6,13,24,40,64,95,123,148,198,221,201,144,121,68,43,21,9,4, 2,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,2,3,4,5,12,15,8,6,5,4,3,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3, // 11 13,23,39,60,96,139,193,234,299,271,189,145,101,63,38,17,9,4, 2,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,1,1,1,2,2,4,5,6,12,19,8,9,8,4,3,2,1, 0,0,0,0,1,1,1,2,1,1,1,1,1,1,1,1,3,6, // 12 20,34,53,89,139,169,198,238,232,200,163,120,78,50,36,19,8,3, 2,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,3, 5,1,1,1,5,4,3,4,5,6,8,8,7,6,4,3,2,1, 0,0,0,1,1,2,3,3,3,2,2,7,1,1,2,6,7,11, // 13 26,45,72,100,126,157,164,172,160,133,106,79,52,31,18,11,6,3, 1,1,1,1,1,1,0,0,0,0,0,0,0,2,0,0,1,1, 5,1,1,1,2,2,2,3,4,5,7,7,6,4,3,2,1,1, 0,0,1,1,2,5,6,5,4,3,2,3,2,2,3,6,12,15, // 14 30,48,68,86,93,118,114,115,104,85,65,46,29,17,9,6,3,2, 1,1,1,1,1,1,1,1,0,0,0,0,0,3,1,0,2,1, 5,1,1,1,1,1,2,2,2,3,4,4,3,2,2,1,1,0, 0,0,1,1,2,5,6,5,5,4,3,2,2,2,3,6,15,18, // 15 36,39,52,54,66,82,69,67,55,44,33,21,13,8,8,3,2,1, 1,1,1,1,1,1,1,1,1,1,1,1,0,1,0,0,3,2, 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,0, 0,0,0,1,2,3,4,4,4,3,3,2,2,2,4,6,11,24, // 16 21,24,29,34,36,37,35,30,25,18,12,7,4,3,3,1,1,1, 1,0,0,0,0,0,1,1,1,1,2,1,1,5,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,2,3,3,3,3,2,2,2,2,3,6,15,21, // 17 13,15,17,19,19,17,15,11,8,5,3,2,1,1,1,1,0,0, 0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,2,2,2,1,1,1,1,2,4,7,9, // 18 7,8,9,9,8,6,5,3,2,1,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,1,1,0,0,0,1,1,2,4,5, // 19 3,3,3,3,2,1,1,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,2, // 20 1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1, // 21 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 22 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 23 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 24 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 25 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 26 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 27 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 28 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 29 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 30 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 31 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 32 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 33 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,1,1,2,3,3,3,3,2, 2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 34 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,1,2,3,5,7,9,11,11,10,8, 6,3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0, // 35 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1, 1,1,1,1,1,1,2,3,4,7,10,15,20,25,29,29,26,21, 15,9,5,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0, // 36 0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,2, 2,2,2,2,3,4,5,8,12,17,25,35,46,56,63,64,55,44, 32,20,12,6,3,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 37 0,0,0,0,0,0,0,0,0,0,0,1,1,2,2,3,3,4, 4,5,5,6,7,9,12,18,27,38,53,71,91,115,119,121,101,81, 59,39,22,12,6,3,1,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 38 0,1,1,1,1,1,1,1,1,1,2,2,3,5,5,5,7,10, 12,9,10,12,14,18,25,36,55,70,101,129,158,196,195,192,185,134, 96,65,37,19,10,5,2,1,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 39 2,2,3,3,3,3,2,2,3,3,4,11,7,9,10,13,15,13, 14,15,21,24,26,34,46,62,85,120,162,216,280,313,342,337,250,206, 130,88,53,30,14,7,3,2,0,0,0,0,0,0,0,0,0,0, 0,0,1,1,1,1,1,0,0,0,0,0,0,0,0,1,1,1, // 40 4,5,5,6,6,7,7,5,5,6,7,9,11,20,30,17,19,27, 23,23,27,34,51,73,79,102,138,202,262,310,358,404,431,410,322,246, 171,99,71,42,24,11,10,3,1,0,0,0,0,0,0,0,0,1, 1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,3, // 41 8,9,10,11,12,12,11,13,12,13,12,14,18,25,29,27,26,30, 34,36,42,53,75,95,123,171,217,280,346,426,460,516,498,479,359,272, 193,114,69,38,21,11,6,2,1,0,0,0,0,0,0,1,1,1, 1,1,2,2,5,3,2,2,2,2,2,5,2,3,3,4,5,6, // 42 15,17,18,19,20,18,17,22,22,20,18,24,28,38,40,47,41,41, 43,52,62,82,112,146,183,249,308,381,460,536,565,629,578,561,409,294, 206,118,70,41,23,13,6,3,1,1,0,1,1,1,1,1,1,1, 2,2,3,4,8,4,4,4,3,3,4,8,5,6,7,8,10,12, // 43 27,30,32,33,36,30,28,32,26,31,36,37,47,58,53,57,59,55, 58,70,88,120,154,215,282,364,431,533,596,667,718,729,671,581,469,314, 218,123,71,43,24,15,6,3,2,1,1,1,1,1,1,1,1,2, 2,3,4,5,6,6,6,6,6,7,7,8,16,14,14,16,19,23, // 44 46,50,52,54,67,49,46,49,44,41,38,50,57,70,72,73,85,70, 72,96,123,164,220,309,429,516,613,679,772,844,848,813,770,634,467,314, 201,132,70,41,23,12,6,3,2,1,1,1,2,2,2,2,2,2, 3,4,5,6,7,8,9,10,10,11,13,14,17,22,25,29,41,42, // 45 82,85,87,91,82,82,81,58,65,45,47,56,72,80,101,86,99,100, 96,109,161,233,302,416,568,665,755,851,900,903,857,854,804,617,449,301, 189,123,68,43,22,12,7,4,2,2,2,2,2,2,2,2,2,3, 4,5,6,8,9,15,14,14,19,21,29,24,29,37,43,49,67,82, // 46 118,127,139,133,115,110,94,68,58,56,51,58,64,81,84,82,97,111, 111,128,180,260,365,501,679,777,884,977,958,907,870,824,717,571,415,281, 176,108,62,37,20,12,7,4,3,2,2,2,2,2,2,2,3,4, 7,6,10,9,12,15,17,21,28,31,34,39,47,57,70,96,104,112, // 47 173,193,196,186,174,143,109,84,67,62,49,54,58,73,81,81,96,114, 126,150,216,305,430,598,799,936,1036,1064,1031,919,864,786,672,537,381,250, 155,94,55,32,20,12,8,5,4,3,2,2,3,4,3,3,3,5, 7,7,14,13,16,21,22,29,36,45,51,57,70,78,98,130,148,154, // 48 253,259,261,250,237,202,157,104,80,61,44,40,50,52,69,86,88,106, 151,179,243,367,489,673,896,1088,1134,1093,1042,892,823,740,603,469,330,223, 161,89,50,31,22,15,8,12,4,4,3,2,10,5,3,3,5,5, 6,8,10,18,19,27,30,41,49,57,66,80,111,121,157,175,196,244, // 49 319,347,340,331,319,216,170,117,76,60,39,33,34,39,46,58,79,93, 139,181,278,418,563,758,968,1145,1133,1078,1024,923,776,614,583,429,293,211, 137,75,47,29,18,11,7,11,4,3,3,2,2,3,3,4,6,7, 6,8,10,13,19,27,36,54,66,76,86,114,146,158,186,246,271,297, // 50 437,449,449,388,314,241,194,120,73,47,39,37,32,34,40,53,73,90, 129,193,287,427,580,763,1003,1038,1068,1053,950,829,694,586,475,346,251,176, 120,76,45,28,17,10,6,5,3,2,2,2,2,3,4,4,5,5, 10,9,10,19,20,34,46,65,80,96,109,137,172,203,261,309,376,385, // 51 516,509,498,403,327,238,169,107,69,46,33,33,39,38,45,58,77,100, 145,216,308,445,571,735,876,943,971,946,834,723,604,528,426,342,246,175, 116,77,46,30,17,10,6,6,3,2,2,2,2,2,4,4,4,4, 6,8,11,17,23,38,55,76,100,126,149,181,218,262,328,388,433,475, // 52 614,593,537,420,325,235,148,97,68,44,34,37,49,50,56,72,90,118, 161,235,325,441,543,696,803,908,940,886,790,678,570,498,423,363,258,189, 127,84,50,32,20,12,5,6,3,1,1,1,1,2,3,3,3,3, 5,9,12,17,26,44,65,90,127,168,209,246,299,343,430,495,562,577, // 53 790,703,618,447,297,188,124,76,57,40,36,49,53,61,77,90,107,140, 171,245,321,440,543,679,816,851,907,869,773,702,603,503,446,342,269,213, 160,99,64,33,18,9,4,4,4,1,1,1,1,1,6,4,2,3, 4,7,10,19,29,44,78,125,198,264,321,377,446,510,534,596,696,723, // 54 832,691,500,343,223,147,95,59,38,34,38,55,75,87,99,123,130,154, 218,242,298,363,512,599,712,776,823,836,770,684,637,574,517,461,319,240, 177,110,81,38,20,9,4,2,1,0,0,0,1,1,1,1,1,2, 3,5,9,15,32,59,118,194,317,473,569,633,682,708,743,792,836,829, // 55 761,577,417,282,173,102,60,41,32,35,45,55,75,104,120,121,119,147, 187,210,259,345,463,537,647,723,794,839,799,774,722,655,595,494,347,264, 178,112,68,40,20,9,4,1,0,0,0,0,0,1,1,1,1,1, 2,6,10,17,36,84,198,413,687,929,1081,1172,1113,1036,1000,976,953,847, // 56 655,464,312,199,118,66,38,28,24,27,36,45,66,80,101,102,98,112, 131,169,207,278,372,455,582,707,810,884,854,859,819,759,655,545,404,283, 184,120,60,34,18,8,3,1,0,0,0,0,0,0,0,0,0,1, 1,4,9,18,52,162,416,827,1293,1683,1937,1964,1851,1566,1326,1145,1046,812, // 57 557,392,234,133,72,38,21,16,16,19,26,39,54,56,72,84,75,83, 92,129,156,210,305,405,540,719,839,946,970,954,909,848,721,602,441,279, 180,109,52,25,15,7,2,1,0,0,0,0,0,0,0,0,0,0, 1,3,7,23,91,313,744,1368,2073,2648,3019,3011,2691,2153,1721,1398,1117,768, // 58 442,280,160,80,39,18,10,7,9,12,21,26,29,35,41,44,45,49, 57,76,109,147,228,350,527,666,843,1036,1098,1109,998,922,799,580,372,238, 157,74,37,17,8,3,1,0,0,0,0,0,0,0,0,0,0,0, 1,2,7,33,151,482,1078,1887,2976,3952,4590,4416,3572,2748,2146,1646,1160,748, // 59 328,188,95,42,18,7,4,3,4,7,11,13,16,19,22,24,25,27, 32,43,64,107,203,301,450,649,811,1076,1235,1155,991,833,649,458,287,176, 99,51,24,10,4,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,2,8,44,200,598,1287,2335,4067,6371,7643,6046,4198,3171,2316,1590,899,552, // 60 221,110,48,18,7,3,1,1,2,3,4,5,7,8,9,10,11,12, 15,22,40,76,132,240,374,555,733,974,1001,923,764,607,496,312,200,119, 63,30,12,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,2,9,49,214,621,1319,2397,4211,5632,5760,4704,3736,2721,1783,1107,650,398, // 61 127,56,20,6,2,1,0,0,0,1,1,1,2,2,3,3,4,4, 6,10,22,48,97,180,299,439,591,747,727,668,553,424,315,202,123,68, 33,14,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,10,45,185,530,1138,2010,3190,4002,4060,3558,2821,2007,1271,754,439,251, // 62 58,21,6,2,0,0,0,0,0,0,0,0,0,0,0,1,1,1, 2,5,12,30,68,135,237,329,441,519,494,435,348,265,181,111,62,31, 13,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,9,33,130,377,833,1446,2124,2554,2655,2400,1864,1274,777,446,249,129, // 63 18,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,2,7,18,42,82,147,213,268,314,295,249,193,137,87,49,24,10, 3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,5,21,74,213,497,862,1225,1462,1518,1336,1006,663,388,214,111,50, // 64 3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,4,10,23,46,82,115,145,152,149,122,90,58,33,16,6,2, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,4,12,36,99,228,408,570,684,695,595,429,265,149,76,34,12, // 65 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,5,11,23,38,52,63,67,62,48,32,18,9,3,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,4,6,18,42,82,150,209,248,240,194,132,79,45,18,6,1, // 66 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,2,5,10,16,21,24,24,20,14,8,4,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,3,7,15,27,46,61,70,63,49,32,18,11,3,0,0, // 67 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,4,5,7,7,6,4,2,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,1,3,5,9,13,16,16,14,10,6,3,1,0,0,0, // 68 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,2,2,1,1,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,2,3,3,4,3,2,1,0,0,0,0,0,0, // 69 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0, // 70 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 71 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 }; ftype32 rama5_all[] = { // 0 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 1 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 2 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 3 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 4 0,0,0,0,0,0,0,0,1,1,2,2,2,2,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 5 0,0,0,0,0,0,1,2,5,7,8,9,8,6,4,2,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 6 0,0,0,0,1,3,7,12,18,21,23,22,18,13,8,5,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,2,2,2,1,1,6,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 7 0,0,0,2,6,13,24,35,45,50,54,44,34,24,15,8,4,2, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,2,3,4,5,5,5,4,2,1,1,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 8 0,1,4,10,21,37,56,75,93,93,95,83,63,38,24,12,6,3, 1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,3,4,9,8,9,9,9,7,5,3,1,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 9 3,7,14,27,46,74,104,130,155,159,151,129,99,55,36,16,8,3, 1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,1,2,3,4,6,9,15,14,16,18,14,10,7,5,3,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1, // 10 9,18,32,53,82,125,165,195,246,267,235,169,132,73,43,19,9,4, 2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1, 2,3,5,7,9,12,15,18,21,27,31,20,15,11,7,4,2,1, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4, // 11 21,36,57,89,133,190,265,312,377,347,250,185,119,73,43,17,8,4, 2,1,1,1,1,0,0,0,0,0,0,0,0,0,1,1,2,4, 6,8,10,12,15,18,24,29,32,37,41,28,27,16,9,5,2,1, 0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,2,5,11, // 12 38,61,90,143,209,249,303,364,405,366,251,166,101,60,38,19,7,3, 2,1,1,1,1,0,0,0,0,0,0,0,0,1,2,4,6,11, 15,14,18,21,25,35,42,40,33,33,34,26,22,15,9,5,3,1, 1,0,0,1,1,2,3,3,3,2,2,7,2,2,3,9,13,23, // 13 60,93,131,177,215,255,278,297,312,259,182,124,76,42,21,13,6,2, 1,1,1,1,1,1,0,0,0,0,1,1,2,5,5,8,13,15, 23,28,28,31,35,38,39,34,33,31,28,26,20,13,8,5,2,1, 1,1,1,1,2,5,6,5,4,4,3,4,3,4,7,14,26,39, // 14 85,115,153,186,201,222,221,229,219,173,124,84,50,26,12,6,3,2, 1,1,1,1,1,1,1,1,1,1,2,3,4,9,10,14,20,22, 31,41,39,42,42,40,39,32,32,28,23,20,16,11,7,4,2,1, 1,1,1,2,3,6,7,6,5,4,4,4,4,7,13,23,42,58, // 15 120,147,180,182,186,184,170,162,130,110,75,49,29,15,12,3,2,1, 1,1,1,1,1,1,1,2,2,3,4,6,8,11,16,24,26,31, 33,45,48,47,48,39,37,30,27,28,21,15,11,8,5,4,2,1, 1,1,1,2,3,4,5,5,5,5,4,5,7,12,22,36,54,84, // 16 154,167,150,161,142,128,115,94,74,56,39,24,13,6,5,2,1,1, 1,1,1,1,1,2,2,2,3,5,7,9,15,25,21,28,36,37, 54,49,57,48,45,37,32,28,23,18,14,10,7,6,4,5,3,1, 1,1,1,2,3,4,7,5,5,4,5,6,10,18,31,48,88,113, // 17 135,135,150,133,107,85,65,51,38,27,18,10,6,3,2,1,1,1, 1,2,2,2,2,2,2,3,4,6,9,12,15,23,25,35,51,45, 48,45,48,40,37,32,25,29,20,16,11,10,6,4,3,2,3,1, 1,1,1,2,2,3,6,4,6,4,5,8,14,24,41,62,86,114, // 18 117,113,116,97,73,55,40,27,18,12,7,4,3,2,3,1,1,1, 2,2,2,2,2,3,3,4,7,7,9,13,17,22,29,35,36,39, 45,41,39,32,31,25,21,20,16,10,8,7,5,4,3,2,2,1, 1,0,1,2,2,2,2,3,4,4,5,9,17,29,45,70,87,111, // 19 99,90,87,68,51,34,24,14,9,5,3,2,2,1,2,1,1,1, 2,2,2,2,3,3,3,5,7,8,12,16,19,23,27,33,31,33, 36,36,36,29,25,20,17,17,13,8,6,5,4,3,2,2,1,1, 0,0,0,0,1,1,1,2,2,3,6,10,20,31,46,74,85,101, // 20 77,67,63,46,33,22,14,10,4,3,2,1,1,1,1,1,1,1, 2,2,2,2,3,3,4,10,11,10,17,18,19,29,26,30,26,30, 30,31,26,24,20,16,13,11,9,7,6,7,4,3,2,2,1,1, 0,0,0,0,0,1,1,1,2,3,6,9,17,32,46,69,72,84, // 21 54,49,40,29,25,18,8,5,2,1,1,1,1,1,1,1,1,1, 2,2,2,2,4,5,3,4,6,9,10,21,16,18,29,24,28,28, 27,23,23,18,17,15,14,12,8,9,5,5,4,3,5,1,1,1, 0,0,0,0,0,0,1,3,2,3,4,8,17,33,45,53,50,58, // 22 36,29,25,21,19,9,5,3,1,1,1,1,0,0,1,1,1,1, 1,2,2,2,3,4,3,4,5,7,8,12,14,17,16,19,18,18, 18,22,19,15,16,14,10,9,10,7,8,7,4,2,2,1,1,0, 0,0,0,0,0,0,0,1,1,2,4,7,14,21,26,33,38,37, // 23 22,18,16,12,9,5,3,2,1,2,0,0,0,0,0,0,1,1, 1,1,1,2,2,2,4,3,5,6,7,9,11,13,16,19,17,18, 16,17,18,16,15,12,11,11,10,8,5,5,4,2,1,1,0,0, 0,0,0,0,0,0,0,0,1,2,3,5,12,14,17,21,22,22, // 24 14,11,11,7,4,3,2,1,1,2,0,0,0,0,0,0,0,1, 1,1,1,1,2,2,3,3,4,5,6,7,9,13,14,20,15,17, 16,16,18,18,15,12,12,11,9,10,6,5,4,4,1,1,0,0, 0,0,0,0,0,0,0,0,1,1,2,4,9,8,11,14,14,16, // 25 8,7,5,4,3,2,1,1,0,0,0,0,0,0,0,0,0,0, 1,1,1,1,2,2,2,2,3,3,7,5,8,11,10,11,14,17, 14,16,16,18,17,13,12,13,10,7,5,4,2,2,1,0,0,0, 0,0,0,0,0,0,0,0,1,1,3,4,4,6,7,8,9,10, // 26 5,4,3,2,1,1,1,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,1,1,1,1,2,5,3,3,4,8,7,13,15,12,17, 16,17,15,18,20,14,18,12,10,8,6,4,2,1,1,0,0,0, 0,0,0,2,0,0,0,0,1,1,2,2,3,4,5,6,8,6, // 27 3,3,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,1,1,2,2,3,4,5,6,9,11,13,14, 20,17,17,18,20,16,18,14,12,9,6,4,2,1,1,0,0,0, 0,0,0,0,0,0,0,0,1,1,2,7,3,3,4,4,5,4, // 28 2,1,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,2,2,3,3,5,7,8,10,13,15, 16,16,18,17,19,18,16,13,12,8,5,3,2,1,0,0,0,0, 0,0,0,0,0,0,0,0,1,1,1,3,2,3,3,3,3,2, // 29 1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,1,2,2,3,5,8,10,10,13,18, 17,19,20,19,18,18,14,12,9,6,5,4,2,1,0,0,0,0, 0,0,0,0,0,0,0,0,1,1,1,1,2,2,2,2,1,1, // 30 0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,1,2,2,5,7,8,12,12,20,24, 25,26,25,23,22,22,16,14,12,5,4,2,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1, // 31 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,1,2,4,6,11,12,13,17,28, 30,26,29,26,25,23,16,10,7,9,4,1,1,0,0,0,0,0, 0,0,0,0,0,0,1,0,0,0,1,1,1,1,1,0,0,0, // 32 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,1,1,2,2,5,8,10,15,16,19,25, 33,31,35,32,30,18,21,12,6,4,2,1,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0, // 33 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,1,2,3,6,9,12,18,21,25,29, 33,33,33,32,23,18,15,11,5,3,2,1,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 34 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,1,2,2,4,6,9,13,21,27,31,36,37, 40,40,35,33,23,18,13,10,5,3,2,1,0,0,0,0,0,0, 0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0, // 35 0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,1,1, 1,1,1,1,1,2,2,4,6,9,14,21,26,40,49,51,64,61, 60,44,36,34,26,20,12,7,4,3,2,1,0,3,0,0,0,0, 0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0, // 36 0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,2, 2,2,2,3,3,4,6,8,12,19,27,38,51,66,80,86,82,76, 72,64,43,34,23,16,10,6,5,2,1,1,0,1,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 37 0,0,0,0,0,0,0,0,0,0,1,1,1,2,2,3,3,3, 4,4,5,6,7,9,12,17,26,38,53,72,93,121,131,137,124,109, 92,80,50,38,26,18,10,6,6,2,1,1,0,1,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 38 1,1,1,1,1,1,1,1,1,1,2,2,3,5,5,5,6,9, 11,8,9,11,13,17,23,34,52,68,98,126,158,195,204,205,206,158, 121,93,61,37,26,17,9,6,3,2,1,3,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 39 2,2,3,3,3,2,2,2,2,3,4,11,7,9,9,12,14,12, 13,13,19,21,23,31,43,57,79,112,153,206,272,305,338,340,260,223, 151,107,71,49,30,16,9,6,3,2,1,1,0,0,0,0,1,1, 1,1,1,1,1,1,0,0,0,0,0,0,0,0,1,1,1,1, // 40 4,5,6,6,6,7,7,5,5,5,7,8,11,18,27,16,17,24, 21,20,24,31,47,67,72,94,128,187,243,293,341,386,416,407,324,259, 181,120,90,57,34,19,15,6,3,2,1,1,0,0,1,3,1,1, 1,1,1,1,1,1,1,1,1,0,1,1,1,1,2,2,2,3, // 41 8,9,11,11,11,12,12,13,11,12,11,13,16,24,27,25,24,28, 31,32,38,49,68,86,112,157,202,261,321,399,434,487,474,467,354,278, 200,130,81,50,29,19,11,6,3,2,1,1,1,1,1,1,1,1, 1,2,2,2,5,2,2,2,2,1,1,5,2,3,3,4,5,6, // 42 14,16,18,19,20,18,17,22,23,19,17,22,26,35,37,45,37,37, 38,49,56,74,101,135,167,230,286,352,430,503,532,592,549,535,397,291, 207,130,81,51,30,21,12,6,4,2,2,1,1,1,1,1,1,1, 2,2,3,3,8,4,4,3,3,3,3,7,5,6,7,8,10,12, // 43 26,29,33,32,34,30,28,31,25,29,32,34,44,53,49,53,55,51, 54,64,80,109,140,196,256,336,397,492,555,622,675,681,636,551,454,303, 214,126,81,53,35,22,12,7,4,3,2,2,2,2,2,1,1,2, 2,3,4,4,5,6,6,6,6,6,7,7,14,14,13,15,18,22, // 44 44,48,50,52,63,47,44,47,41,39,35,46,53,64,66,67,77,63, 67,88,111,149,201,281,390,470,561,623,717,780,788,754,717,598,444,303, 206,133,76,49,32,17,11,7,5,3,3,3,3,3,2,2,2,2, 3,4,5,6,7,8,8,9,10,11,12,13,16,21,23,27,38,40, // 45 77,80,84,87,77,80,76,56,60,41,43,51,65,73,93,78,90,91, 87,100,145,211,274,381,519,608,692,781,832,840,801,793,749,580,431,293, 188,129,74,51,29,18,12,8,5,4,4,4,3,3,3,3,3,3, 4,5,6,7,9,14,13,13,18,20,26,22,26,36,42,46,62,78, // 46 112,120,132,125,108,105,89,65,57,51,47,54,58,74,77,75,89,101, 100,118,162,236,331,459,618,712,815,900,888,846,808,764,666,533,399,272, 175,114,69,46,28,20,13,10,7,5,6,4,4,4,3,3,3,5, 7,6,9,9,11,14,16,20,26,29,32,36,43,54,66,90,98,108, // 47 164,183,186,178,168,135,105,81,64,57,45,49,53,67,74,76,87,103, 115,134,195,278,391,547,732,856,950,971,948,855,805,734,629,499,361,240, 156,102,65,43,29,22,15,12,8,6,7,5,6,6,4,4,4,6, 8,7,13,13,16,20,20,26,34,41,49,54,64,72,93,123,139,147, // 48 243,253,253,236,225,192,153,101,76,60,41,37,46,48,62,79,80,96, 137,161,220,335,447,616,822,997,1037,1000,957,822,756,683,564,445,314,219, 161,98,61,43,33,25,17,18,12,9,6,6,11,7,4,5,6,7, 7,8,10,17,18,25,27,38,45,52,61,74,103,114,148,166,188,233, // 49 318,342,336,318,309,215,164,116,73,57,37,31,32,36,42,52,71,85, 126,166,253,379,512,692,884,1044,1033,986,936,849,719,572,546,405,282,207, 141,88,59,42,32,26,20,19,11,12,7,6,5,5,6,7,7,8, 7,8,13,13,18,25,32,50,60,69,79,105,136,150,176,234,263,289, // 50 433,451,448,386,314,239,188,116,70,44,37,35,30,31,37,49,66,81, 116,178,263,391,528,698,917,951,974,965,879,768,648,550,447,327,243,180, 130,94,62,45,34,28,20,15,12,11,9,7,6,7,7,8,6,6, 10,9,11,19,19,31,42,59,73,87,100,126,161,197,249,300,364,379, // 51 524,523,509,413,335,238,168,106,67,47,31,31,37,34,41,53,70,91, 132,195,279,407,524,676,806,873,893,871,772,668,560,499,409,331,241,183, 132,97,66,51,41,32,22,19,14,11,8,7,6,6,7,8,5,5, 7,11,12,17,21,35,51,76,91,116,137,168,207,252,317,381,429,482, // 52 633,617,561,447,339,242,152,98,67,46,33,36,46,45,51,65,82,107, 147,213,297,403,499,638,742,837,865,817,734,625,531,471,407,353,263,199, 151,104,73,56,47,37,23,22,16,10,7,7,6,5,6,5,5,5, 7,10,12,15,27,42,60,83,118,155,194,231,284,332,423,494,571,597, // 53 822,738,655,478,327,200,132,79,57,39,36,46,50,57,71,83,97,128, 156,221,289,404,499,616,750,782,831,800,713,650,560,476,431,339,277,229, 193,123,89,60,46,40,25,19,14,10,9,5,5,4,10,6,4,4, 6,7,10,18,27,40,72,115,182,245,302,357,427,495,531,612,719,759, // 54 890,745,551,381,249,161,101,61,39,34,40,52,70,81,95,114,118,140, 198,220,272,334,468,544,652,713,758,768,710,640,600,548,501,454,331,258, 209,146,110,64,47,34,21,16,11,8,10,4,4,3,3,3,3,3, 5,6,9,15,29,55,109,181,292,440,534,604,654,690,740,814,876,893, // 55 824,629,462,310,194,118,68,43,32,34,44,53,70,97,110,112,109,135, 171,191,238,320,423,490,595,667,734,773,740,729,690,629,582,492,359,280, 205,143,102,73,44,30,20,13,8,5,4,3,2,2,2,2,2,2, 3,6,10,16,34,79,183,381,634,863,1007,1099,1058,1009,996,995,1002,904, // 56 705,509,346,221,133,75,42,30,25,27,35,42,62,74,93,95,92,104, 121,159,188,254,341,417,533,658,753,819,795,799,774,732,643,544,415,302, 212,152,87,61,38,28,15,9,5,3,2,2,1,1,1,1,1,2, 3,4,8,17,49,150,383,763,1195,1559,1804,1847,1758,1507,1313,1165,1087,868, // 57 589,424,258,148,82,43,23,18,17,18,24,36,50,52,67,78,69,76, 85,118,143,192,281,376,501,670,781,882,908,905,864,818,706,597,450,297, 200,133,73,46,28,16,9,5,3,2,1,1,1,1,1,1,1,1, 2,3,7,22,85,288,685,1266,1926,2462,2823,2832,2543,2059,1679,1401,1145,797, // 58 459,297,172,89,44,21,11,8,9,12,22,24,27,33,38,40,42,45, 53,72,102,135,212,327,493,624,791,963,1034,1043,944,884,781,578,372,247, 168,87,50,30,16,9,5,3,1,1,0,0,0,0,0,0,0,0, 1,2,7,31,139,444,994,1752,2774,3735,4334,4174,3385,2628,2069,1607,1153,756, // 59 331,194,101,46,20,9,5,4,5,6,11,12,15,18,20,22,23,25, 29,40,59,99,189,283,428,612,765,1003,1158,1087,943,805,629,450,289,179, 108,59,34,16,8,4,2,1,0,0,0,0,0,0,0,0,0,0, 0,2,7,41,184,553,1192,2171,3797,6007,7154,5665,3961,3008,2204,1534,885,552, // 60 218,112,50,20,7,3,2,2,2,3,4,5,6,8,9,9,10,11, 14,20,37,71,124,226,354,526,692,913,946,872,724,577,473,300,196,124, 67,35,17,7,3,1,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,8,46,198,577,1224,2225,3944,5350,5434,4448,3531,2581,1697,1057,627,388, // 61 123,55,21,7,2,1,0,0,0,1,1,1,2,2,3,3,3,4, 5,10,20,45,92,171,283,416,561,711,688,628,521,399,297,193,120,70, 35,16,7,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,9,42,172,495,1058,1870,2989,3761,3808,3338,2658,1888,1193,710,417,241, // 62 55,20,6,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1, 2,4,11,29,64,130,225,310,415,495,468,410,328,249,171,106,60,31, 14,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,3,8,31,121,351,773,1345,1975,2385,2478,2236,1740,1188,725,416,234,122, // 63 17,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 1,2,6,17,40,77,139,202,253,295,279,235,182,128,82,46,23,10, 4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,5,19,69,198,461,800,1138,1359,1407,1240,935,614,359,199,103,47, // 64 3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,9,22,44,78,110,137,143,140,115,85,54,31,15,6,2, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,3,11,35,93,211,377,527,633,643,550,396,245,137,71,32,11, // 65 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,5,11,22,36,50,60,63,58,45,30,17,8,3,1,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,2,4,6,17,39,76,139,193,229,222,179,122,72,41,17,5,1, // 66 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,2,5,9,15,20,23,22,19,13,7,3,1,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,1,2,3,7,14,25,43,57,64,58,45,29,16,10,2,0,0, // 67 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,2,4,5,6,7,6,4,2,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,1,1,3,5,8,12,15,15,13,9,5,3,1,0,0,0, // 68 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,1,1,2,2,2,1,1,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,1,1,2,3,3,3,3,2,1,0,0,0,0,0,0, // 69 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0, // 70 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, // 71 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 }; } void Prob_phi_2d::init( const int& size ) { n = size; data_.clear(); data_.resize( n*n, 0.0 ); } void Prob_phi_2d::accumulate( const ftype32 table[] ) { for ( int i = 0; i < data_.size(); i++ ) data_[i] += table[i]; } /*! linear interpolation onto grid */ void Prob_phi_2d::accumulate( const ftype& phi1, const ftype& phi2, ftype wgt ) { int i1_0, i2_0, i1_1, i2_1; ftype w1_0, w2_0, w1_1, w2_1; w1_1 = ftype(n) * phi1 / Util::twopi(); w2_1 = ftype(n) * phi2 / Util::twopi(); i1_0 = Util::intf( w1_1 ); i2_0 = Util::intf( w2_1 ); w1_1 -= ftype( i1_0 ); w2_1 -= ftype( i2_0 ); w1_0 = 1.0 - w1_1; w2_0 = 1.0 - w2_1; i1_0 = Util::mod( i1_0 , n ); i2_0 = Util::mod( i2_0 , n ); i1_1 = Util::mod( i1_0+1, n ); i2_1 = Util::mod( i2_0+1, n ); data( i1_0, i2_0 ) += wgt * w1_0 * w2_0; data( i1_0, i2_1 ) += wgt * w1_0 * w2_1; data( i1_1, i2_0 ) += wgt * w1_1 * w2_0; data( i1_1, i2_1 ) += wgt * w1_1 * w2_1; } /*! normalise mean value to 1/(2pi)^2 */ void Prob_phi_2d::normalise() { ftype s = 0.0; for ( int i = 0; i < data_.size(); i++ ) s += data_[i]; s = ftype( data_.size() ) / ( Util::twopi() * Util::twopi() * s ); for ( int i = 0; i < data_.size(); i++ ) data_[i] *= s; } /*! linear interpolation off of grid */ ftype Prob_phi_2d::probability( const ftype& phi1, const ftype& phi2 ) const { int i1_0, i2_0, i1_1, i2_1; ftype w1_0, w2_0, w1_1, w2_1; w1_1 = ftype(n) * phi1 / Util::twopi(); w2_1 = ftype(n) * phi2 / Util::twopi(); i1_0 = Util::intf( w1_1 ); i2_0 = Util::intf( w2_1 ); w1_1 -= ftype( i1_0 ); w2_1 -= ftype( i2_0 ); w1_0 = 1.0 - w1_1; w2_0 = 1.0 - w2_1; i1_0 = Util::mod( i1_0 , n ); i2_0 = Util::mod( i2_0 , n ); i1_1 = Util::mod( i1_0+1, n ); i2_1 = Util::mod( i2_0+1, n ); return w1_0 * ( w2_0 * data( i1_0, i2_0 ) + w2_1 * data( i1_0, i2_1 ) ) + w1_1 * ( w2_0 * data( i1_1, i2_0 ) + w2_1 * data( i1_1, i2_1 ) ); } String Prob_phi_2d::format() const { String s; for ( int i = 0; i < n; i++ ) { for ( int j = 0; j < n; j++ ) { if ( j % 12 == 0 ) s += "\n "; int k = Util::intr( data(i,j) ); s += String( k, 5 ) + ","; } s += "//" + String( i, 2 ); } return s; } /*! Construct a Ramachandran plot of a given type. \param type The residue type of the plot. Options include: Ramachandran::Gly, Ramachandran::Pro, Ramachandran::NonGlyPro, Ramachandran::NonGly, Ramachandran::All */ Ramachandran::Ramachandran( TYPE type ) { init( type ); } /*! Construct a Ramachandran plot of a given type. \param type The residue type of the plot. Options include: Ramachandran::Gly, Ramachandran::Pro, Ramachandran::NonGlyPro, Ramachandran::NonGly, Ramachandran::All */ void Ramachandran::init( TYPE type ) { switch (type) { case Gly5: Prob_phi_2d::init( data::rama5_data_size ); Prob_phi_2d::accumulate( data::rama5_gly ); break; case Pro5: Prob_phi_2d::init( data::rama5_data_size ); Prob_phi_2d::accumulate( data::rama5_pro ); break; case NonGlyPro5: Prob_phi_2d::init( data::rama5_data_size ); Prob_phi_2d::accumulate( data::rama5_ngp ); break; case NonGly5: Prob_phi_2d::init( data::rama5_data_size ); Prob_phi_2d::accumulate( data::rama5_ngl ); break; case All5: Prob_phi_2d::init( data::rama5_data_size ); Prob_phi_2d::accumulate( data::rama5_all ); break; case Gly: Prob_phi_2d::init( data::rama_data_size ); Prob_phi_2d::accumulate( data::rama_gly ); break; case Pro: Prob_phi_2d::init( data::rama_data_size ); Prob_phi_2d::accumulate( data::rama_pro ); break; case NonGlyPro: Prob_phi_2d::init( data::rama_data_size ); Prob_phi_2d::accumulate( data::rama_ngp ); break; case NonGly: Prob_phi_2d::init( data::rama_data_size ); Prob_phi_2d::accumulate( data::rama_ngp ); Prob_phi_2d::accumulate( data::rama_pro ); break; default: Prob_phi_2d::init( data::rama_data_size ); Prob_phi_2d::accumulate( data::rama_ngp ); Prob_phi_2d::accumulate( data::rama_pro ); Prob_phi_2d::accumulate( data::rama_gly ); break; } Prob_phi_2d::normalise(); set_thresholds(); } /*! Set thresholds for favorable and allowed regions of the Ramachandran plot. The US spelling is used because it is the same length as 'allowed'. I should get out more. Sorry. \param prob_favored The probability threshold for the favored region. \param prob_allowed The probability threshold for the allowed region. */ void Ramachandran::set_thresholds( ftype prob_favored, ftype prob_allowed ) { p_favored = prob_favored; p_allowed = prob_allowed; } } // namespace clipper clipper/clipper/core/ramachandran.h000644 000765 000000 00000011636 12506727731 017600 0ustar00ccbwheel000000 000000 /*! \file ramachandran.h Ramachandran Plot class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_RAMACHANDRAN #define CLIPPER_RAMACHANDRAN #include "clipper_types.h" namespace clipper { //! 2-d angular probability distibution class /*! Base for Ramachandran class (and other similar classes, such as a pseudo-ramachandran plot or the JPD of two phases ). */ class Prob_phi_2d { public: //! initialise: with sampling void init( const int& size ); //! accumulate new table of samples to probability void accumulate( const ftype32 table[] ); //! accumulate new sample to probability void accumulate( const ftype& phi1, const ftype& phi2, ftype wgt = 1.0 ); //! normalise to integrate to 1/(2pi)^2 void normalise(); //! get probability for a particular pair of angles ftype probability( const ftype& phi1, const ftype& phi2 ) const; //! formatted string representation (as C++ code) String format() const; //! 2d read access const ftype& data( const int& i, const int& j ) const { return data_[n*i+j]; } //! 2d write access ftype& data( const int& i, const int& j ) { return data_[n*i+j]; } private: int n; //!< sampling std::vector data_; }; //! Ramachandran plot class /*! This class provides a reference Ramachandran plot for Gly, Pro, other, and combinations of those types of residues. The source data comes from the best residues from the 'top500' best-determined structures list of D. C. and J. S. Richardson, http://kinemage.biochem.duke.edu/index.html The Ramachandran plot is normalised in inverse radians squared, so the mean value of a probability is 1/(2 pi)2. */ class Ramachandran : private Prob_phi_2d { public: //! enumeration of built-in Ramachandran tables enum TYPE { Gly, Pro, NonGlyPro, NonGly, All, Gly5, Pro5, NonGlyPro5, NonGly5, All5 }; //! null constructor Ramachandran() {} //! constructor: from standard plot Ramachandran( TYPE type ); //! initialise: from standard plot void init( TYPE type ); //! change threshholds to different values void set_thresholds( ftype prob_favored = 0.01, ftype prob_allowed = 0.0005 ); //! get probability for a particular pair of angles ftype probability( const ftype& phi, const ftype& psi ) const { return Prob_phi_2d::probability( phi, psi ); } //! test if a pair of angles are in the favored region bool favored( const ftype& phi, const ftype& psi ) const { return ( probability( phi, psi ) > p_favored ); } //! test if a pair of angles are in the allowed region bool allowed( const ftype& phi, const ftype& psi ) const { return ( probability( phi, psi ) > p_allowed ); } private: ftype p_favored, p_allowed; }; } // namespace clipper #endif clipper/clipper/core/resol_basisfn.cpp000644 000765 000000 00000027555 11766652736 020365 0ustar00ccbwheel000000 000000 /* resol_basisfn.cpp: implementation file for resolution basis functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* This code is derived from the 'dm' source code */ #include "resol_basisfn.h" namespace clipper { // resolution ordinal void Resolution_ordinal::init( const HKL_info& hklinfo, const ftype& power ) { HKL_info::HKL_reference_index ih; Range range; for ( ih = hklinfo.first(); !ih.last(); ih.next() ) range.include( ih.invresolsq() ); Generic_ordinal::init( range, 1000 ); for ( ih = hklinfo.first(); !ih.last(); ih.next() ) accumulate( ih.invresolsq() ); prep_ordinal(); for ( int i = 0; i < hist.size(); i++ ) hist[i] = pow( hist[i], 1.0/power ); } void Resolution_ordinal::init( const HKL_data_base& hkldata, const ftype& power ) { HKL_info::HKL_reference_index ih; Range range; for ( ih = hkldata.first_data(); !ih.last(); hkldata.next_data(ih) ) range.include( ih.invresolsq() ); Generic_ordinal::init( range, 1000 ); for ( ih = hkldata.first_data(); !ih.last(); hkldata.next_data(ih) ) accumulate( ih.invresolsq() ); prep_ordinal(); for ( int i = 0; i < hist.size(); i++ ) hist[i] = pow( hist[i], 1.0/power ); } void Resolution_ordinal::init( const HKL_data_base& hkldata, const Cell& cell, const ftype& power ) { HKL_info::HKL_reference_index ih; Range range; for ( ih = hkldata.first_data(); !ih.last(); hkldata.next_data(ih) ) range.include( ih.hkl().invresolsq( cell ) ); Generic_ordinal::init( range, 1000 ); for ( ih = hkldata.first_data(); !ih.last(); hkldata.next_data(ih) ) accumulate( ih.hkl().invresolsq( cell ) ); prep_ordinal(); for ( int i = 0; i < hist.size(); i++ ) hist[i] = pow( hist[i], 1.0/power ); } // binner ftype BasisFn_binner::f_s( const ftype& s, const std::vector& params ) const { const int& nbins = num_params(); // convert reso to int const int bin = Util::bound( 0, Util::intf( ftype(nbins) * s_ord.ordinal( s ) ), nbins-1 ); return params[bin]; } const BasisFn_base::Fderiv& BasisFn_binner::fderiv_s( const ftype& s, const std::vector& params ) const { const int& nbins = num_params(); for ( int i = 0; i < nbins; i++ ) result().df[i] = 0.0; // convert reso to int const int bin = Util::bound( 0, Util::intf( ftype(nbins) * s_ord.ordinal( s ) ), nbins-1 ); // make vector of derivatives result().f = params[bin]; result().df[bin] = 1.0; return result(); } // linear binner ftype BasisFn_linear::f_s( const ftype& s_, const std::vector& params ) const { const int& nbins = num_params(); const ftype s = ftype(nbins) * s_ord.ordinal( s_ ); const int i = Util::intf( s ); const ftype ds = s - ftype(i); const int i0 = Util::bound( 0, i , nbins-1 ); const int i1 = Util::bound( 0, i+1, nbins-1 ); return ( params[i0]*(1.0-ds) + params[i1]*(ds) ); } const BasisFn_base::Fderiv& BasisFn_linear::fderiv_s( const ftype& s_, const std::vector& params ) const { const int& nbins = num_params(); for ( int i = 0; i < nbins; i++ ) result().df[i] = 0.0; const ftype s = ftype(nbins) * s_ord.ordinal( s_ ); const int i = Util::intf( s ); const ftype ds = s - ftype(i); const int i0 = Util::bound( 0, i , nbins-1 ); const int i1 = Util::bound( 0, i+1, nbins-1 ); result().f = params[i0]*(1.0-ds) + params[i1]*(ds); result().df[i0] += (1.0-ds); result().df[i1] += (ds); return result(); } // smooth binner ftype BasisFn_spline::f_s( const ftype& s_, const std::vector& params ) const { const int& nbins = num_params(); const ftype s = ftype(nbins) * s_ord.ordinal( s_ ); const int i = Util::intf( s ); const ftype ds = s - ftype(i) - 0.5; const int i0 = Util::bound( 0, i-1, nbins-1 ); const int i1 = Util::bound( 0, i , nbins-1 ); const int i2 = Util::bound( 0, i+1, nbins-1 ); return ( params[i0]*0.5*(ds-0.5)*(ds-0.5) + params[i1]*(0.75-ds*ds) + params[i2]*0.5*(ds+0.5)*(ds+0.5) ); } const BasisFn_base::Fderiv& BasisFn_spline::fderiv_s( const ftype& s_, const std::vector& params ) const { const int& nbins = num_params(); for ( int i = 0; i < nbins; i++ ) result().df[i] = 0.0; const ftype s = ftype(nbins) * s_ord.ordinal( s_ ); const int i = Util::intf( s ); const ftype ds = s - ftype(i) - 0.5; const int i0 = Util::bound( 0, i-1, nbins-1 ); const int i1 = Util::bound( 0, i , nbins-1 ); const int i2 = Util::bound( 0, i+1, nbins-1 ); result().f = params[i0]*0.5*(ds-0.5)*(ds-0.5) + params[i1]*(0.75-ds*ds) + params[i2]*0.5*(ds+0.5)*(ds+0.5); result().df[i0] += 0.5*(ds-0.5)*(ds-0.5); result().df[i1] += 0.75-ds*ds; result().df[i2] += 0.5*(ds+0.5)*(ds+0.5); return result(); } // gaussian /* ftype BasisFn_gaussian::f_s( const ftype& s, const std::vector& params ) const { // generate Gaussian return exp( - params[1] * s + params[0] ); } */ const BasisFn_base::Fderiv& BasisFn_gaussian::fderiv_s( const ftype& s, const std::vector& params ) const { ftype f = exp( - params[1] * s + params[0] ); result().f = result().df[0] = result().df2(0,0) = f; result().df[1] = result().df2(0,1) = result().df2(1,0) = -s * f; result().df2(1,1) = s * s * f; return result(); } ftype BasisFn_gaussian::scale( const std::vector& params ) const { return exp( params[0] ); } ftype BasisFn_gaussian::u_iso( const std::vector& params ) const { return params[1] / Util::twopi2(); } // aniso gaussian /* ftype BasisFn_aniso_gaussian::f_coord( const Coord_reci_orth& xs, const std::vector& params ) const { // generate Gaussian return exp( params[0] - ( xs[0]*xs[0]*params[1] + xs[1]*xs[1]*params[2] + xs[2]*xs[2]*params[3] + 2.0*(xs[0]*xs[1]*params[4] + xs[0]*xs[2]*params[5] + xs[1]*xs[2]*params[6]) ) ); } */ const BasisFn_base::Fderiv& BasisFn_aniso_gaussian::fderiv_coord( const Coord_reci_orth& xs, const std::vector& params ) const { ftype c[7]; c[0] = 1.0; c[1] = -xs[0]*xs[0]; c[2] = -xs[1]*xs[1]; c[3] = -xs[2]*xs[2]; c[4] = -2.0*xs[0]*xs[1]; c[5] = -2.0*xs[0]*xs[2]; c[6] = -2.0*xs[1]*xs[2]; ftype f = exp( params[0] + c[1]*params[1] + c[2]*params[2] + c[3]*params[3] + c[4]*params[4] + c[5]*params[5] + c[6]*params[6] ); result().f = f; int i, j; for ( j = 0; j < 7; j++ ) { result().df[j] = c[j]*f; for ( i = 0; i < 7; i++ ) result().df2(i,j) = c[i]*c[j]*f; } return result(); } ftype BasisFn_aniso_gaussian::scale( const std::vector& params ) const { return exp( params[0] ); } U_aniso_orth BasisFn_aniso_gaussian::u_aniso_orth( const std::vector& params ) const { return U_aniso_orth( params[1]/Util::twopi2(), params[2]/Util::twopi2(), params[3]/Util::twopi2(), params[4]/Util::twopi2(), params[5]/Util::twopi2(), params[6]/Util::twopi2() ); } // log_gaussian /* ftype BasisFn_log_gaussian::f_s( const ftype& s, const std::vector& params ) const { // generate Gaussian return exp( - params[1] * s + params[0] ); } */ const BasisFn_base::Fderiv& BasisFn_log_gaussian::fderiv_s( const ftype& s, const std::vector& params ) const { ftype f = - params[1] * s + params[0]; result().f = f; result().df[0] = 1.0; result().df[1] = -s; return result(); } ftype BasisFn_log_gaussian::scale( const std::vector& params ) const { return exp( params[0] ); } ftype BasisFn_log_gaussian::u_iso( const std::vector& params ) const { return params[1] / Util::twopi2(); } // log_aniso gaussian /* ftype BasisFn_log_aniso_gaussian::f_coord( const Coord_reci_orth& xs, const std::vector& params ) const { // generate Gaussian return exp( params[0] - ( xs[0]*xs[0]*params[1] + xs[1]*xs[1]*params[2] + xs[2]*xs[2]*params[3] + 2.0*(xs[0]*xs[1]*params[4] + xs[0]*xs[2]*params[5] + xs[1]*xs[2]*params[6]) ) ); } */ const BasisFn_base::Fderiv& BasisFn_log_aniso_gaussian::fderiv_coord( const Coord_reci_orth& xs, const std::vector& params ) const { result().df[0] = 1.0; result().df[1] = -xs[0]*xs[0]; result().df[2] = -xs[1]*xs[1]; result().df[3] = -xs[2]*xs[2]; result().df[4] = -2.0*xs[0]*xs[1]; result().df[5] = -2.0*xs[0]*xs[2]; result().df[6] = -2.0*xs[1]*xs[2]; result().f = ( params[0] + result().df[1]*params[1] + result().df[2]*params[2] + result().df[3]*params[3] + result().df[4]*params[4] + result().df[5]*params[5] + result().df[6]*params[6] ); return result(); } ftype BasisFn_log_aniso_gaussian::scale( const std::vector& params ) const { return exp( params[0] ); } U_aniso_orth BasisFn_log_aniso_gaussian::u_aniso_orth( const std::vector& params ) const { return U_aniso_orth( params[1]/Util::twopi2(), params[2]/Util::twopi2(), params[3]/Util::twopi2(), params[4]/Util::twopi2(), params[5]/Util::twopi2(), params[6]/Util::twopi2() ); } // expcubic /* ftype BasisFn_expcubic::f_s( const ftype& s, const std::vector& params ) const { // generate Expcubic return exp( ( ( - params[3]*s + params[2] )*s - params[1] )*s + params[0] ); } */ const BasisFn_base::Fderiv& BasisFn_expcubic::fderiv_s( const ftype& s, const std::vector& params ) const { ftype f = exp( ( ( -params[3]*s + params[2] )*s - params[1] )*s + params[0] ); result().f = result().df[0] = result().df2(0,0) = f; f *= -s; result().df[1] = result().df2(0,1) = result().df2(1,0) = f; f *= -s; result().df[2] = result().df2(0,2) = result().df2(1,1) = result().df2(2,0) = f; f *= -s; result().df[3] = result().df2(0,3) = result().df2(1,2) = result().df2(2,1) = result().df2(3,0) = f; f *= -s; result().df2(1,3) = result().df2(2,2) = result().df2(3,1) = f; f *= -s; result().df2(2,3) = result().df2(3,2) = f; f *= -s; result().df2(3,3) = f; return result(); } } // namespace clipper clipper/clipper/core/resol_basisfn.h000644 000765 000000 00000034634 11766652736 020026 0ustar00ccbwheel000000 000000 /*! \file lib/resol_basisfn.h Header file for resolution basis function */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_RESOL_BASISFN #define CLIPPER_RESOL_BASISFN #include "resol_fn.h" namespace clipper { //! Resolution ordinal gernerator /*! This class is a helper class for functions which need to divide reflections up by resolution whilst guaranteeing a certain distribution of number of reflections per range. It takes a list of reflections, one at a time, and calculates a function to get the approximate ordinal number of a reflection in a list sorted by resolution. */ class Resolution_ordinal : public Generic_ordinal { public: //! initialiser: takes an HKL_info and uses all reflections. void init( const HKL_info& hklinfo, const ftype& power ); //! initialiser: takes an HKL_data & uses non-missing reflections. void init( const HKL_data_base& hkldata, const ftype& power ); //! initialiser: takes an HKL_data + Cell & uses non-missing reflections. void init( const HKL_data_base& hkldata, const Cell& cell, const ftype& power ); }; //! simple binning basis function /*! This class bins reflections on the basis of resolution, i.e. it generates a resolution function from spherical shells. */ class BasisFn_binner : public BasisFn_base { public: //! constructor: include whole reflection list in histogram BasisFn_binner( const HKL_info& hklinfo, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hklinfo, power ); } //! constructor: include only non-missing reflections in histogram BasisFn_binner( const HKL_data_base& hkldata, const int& nbins_, const ftype power = 1.0 ) : BasisFn_base( nbins_ ) { s_ord.init( hkldata, hkldata.base_cell(), power ); } //! the value of the resolution function (override for speed) ftype f_s( const ftype& s, const std::vector& params ) const; //! the derivative of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return LINEAR; } //! number of non-zero diagonals in the upper triangle of the curvatures int num_diagonals() const { return 1; } //! the value of the resolution function (override for speed) ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } private: Resolution_ordinal s_ord; //& params ) const; //! the derivative of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return LINEAR; } //! number of non-zero diagonals in the upper triangle of the curvatures int num_diagonals() const { return 2; } //! the value of the resolution function (override for speed) ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } private: Resolution_ordinal s_ord; //& params ) const; //! the derivative of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return LINEAR; } //! number of non-zero diagonals in the upper triangle of the curvatures int num_diagonals() const { return 3; } //! the value of the resolution function (override for speed) ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } private: Resolution_ordinal s_ord; //& params ) const; //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the value of the resolution function (override for speed) //ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } //! return the scale factor corresponding to the Gaussian parameters ftype scale( const std::vector& params ) const; //! return the isotropic U corresponding to the Gaussian parameters ftype u_iso( const std::vector& params ) const; }; //! simple anisotropic Gaussian basis function /*! This class provides a anisotropic Gaussian basis function. */ class BasisFn_aniso_gaussian : public BasisFn_base { public: //! constructor: BasisFn_aniso_gaussian() : BasisFn_base( 7 ) {} //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector& params ) const; //! the value of the resolution function (override for speed) //ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); } //! return the scale factor corresponding to the Gaussian parameters ftype scale( const std::vector& params ) const; //! return the anisotropic U corresponding to the Gaussian parameters U_aniso_orth u_aniso_orth( const std::vector& params ) const; }; //! simple log Gaussian basis function /*! This class provides a Log Gaussian basis function. i.e. a quadratic function of resolution. Use this in conjunction with a Log-target function to get a fast estimate to a Gaussian fit. */ class BasisFn_log_gaussian : public BasisFn_base { public: //! constructor: BasisFn_log_gaussian() : BasisFn_base( 2 ) {} //! the value of the resolution function //ftype f_s( const ftype& s, const std::vector& params ) const; //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the value of the resolution function (override for speed) //ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } //! the type of the function: optionally used to improve convergence FNtype type() const { return LINEAR; } //! return the scale factor corresponding to the Gaussian parameters ftype scale( const std::vector& params ) const; //! return the isotropic U corresponding to the Gaussian parameters ftype u_iso( const std::vector& params ) const; }; //! simple anisotropic Gaussian basis function /*! This class provides a anisotropic Gaussian basis function. i.e. a general quadratic function of resolution. Use this in conjunction with a Log-target function to get a fast estimate to a Gaussian fit. */ class BasisFn_log_aniso_gaussian : public BasisFn_base { public: //! constructor: BasisFn_log_aniso_gaussian() : BasisFn_base( 7 ) {} //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_coord( const Coord_reci_orth& xs, const std::vector& params ) const; //! the value of the resolution function (override for speed) //ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_coord( hkl.coord_reci_orth( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_coord( hkl.coord_reci_orth( cell ), params ); } //! the type of the function: optionally used to improve convergence FNtype type() const { return LINEAR; } //! return the scale factor corresponding to the Gaussian parameters ftype scale( const std::vector& params ) const; //! return the anisotropic U corresponding to the Gaussian parameters U_aniso_orth u_aniso_orth( const std::vector& params ) const; }; //! simple Expcubic basis function /*! This class provides a Expcubic basis function. */ class BasisFn_expcubic : public BasisFn_base { public: //! constructor BasisFn_expcubic() : BasisFn_base( 4 ) {} //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv_s( const ftype& s, const std::vector& params ) const; //! the value of the resolution function (override for speed) //ftype f( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return f_s( hkl.invresolsq( cell ), params ); } //! the derivatives of the resolution function w.r.t. the parameters const BasisFn_base::Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const { return fderiv_s( hkl.invresolsq( cell ), params ); } }; } // namespace clipper #endif clipper/clipper/core/resol_fn.cpp000644 000765 000000 00000031750 11766652736 017333 0ustar00ccbwheel000000 000000 /* resol_fn.cpp: implementation file for resolution functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* This code is derived from the 'dm' source code */ #include "resol_fn.h" namespace clipper { void TargetFn_base::debug( const HKL_info& hkl_info ) const { Rderiv r0, r1, r2; ftype d = 0.0001; for ( HKL_info::HKL_reference_index ih = hkl_info.first(); !ih.last(); ih.next() ) { if ( ih.index()%100 == 0 ) for ( ftype f = 0.1; f < 10; f*=3.15 ) { r0 = rderiv( ih, f - d ); r1 = rderiv( ih, f ); r2 = rderiv( ih, f + d ); std::cout << ih.hkl().format() << " " << f << " val " << r1.r << " grad " << r1.dr << " " << (r2.r-r0.r)/(2*d) << " curv " << r1.dr2 << " " << (r2.dr-r0.dr)/(2*d) << " " << (r2.r+r0.r-2*r1.r)/(d*d) << "\n"; } } } /*! Defaults to GENERAL, which will always work. If the basis function is linearly dependent on the parameters, override this with a function returning LINEAR for improved performance. See the provided basis functions for examples. \return The function type enumeration. */ BasisFn_base::FNtype BasisFn_base::type() const { return GENERAL; } /*! Defaults to 0, which will always work. If the basis function has compact support among the parameters, i.e. the value for any HKL depends only on a few parameters, then set this to the number of non-zero diagonals in the upper triangle of the matrix, i.e. 1 for a diagonal matrix, 2 for a tri-diagonal matrix etc. \return The number of non-zero upper diagonals, or zero for full-matrix. */ int BasisFn_base::num_diagonals() const { return 0; } /*! The target and its derivatives are calculated by the chain rule and accumulated over all HKLs. \param params Current value of parameters. \param r The value of the target function. \param drdp The derivative of the target function. \param drdp2 The curvature of the target function. */ void ResolutionFn::calc_derivs( const std::vector& params, ftype& r, std::vector& drdp, Matrix<>& drdp2 ) const { HKL_class cls; HKL_info::HKL_reference_index ih; TargetFn_base::Rderiv rderiv; ftype w; int j, k; int nparams = basisfn_->num_params(); int ndiag = basisfn_->num_diagonals() - 1; // zero the results r = 0.0; for ( j = 0; j < nparams; j++ ) { drdp[j] = 0.0; for ( k = 0; k < nparams; k++ ) drdp2(j,k) = 0.0; } // calc dr/dp vector and d2r/dp2 matrix for ( ih = hkl_info_->first(); !ih.last(); ih.next() ) { cls = ih.hkl_class(); rderiv = targetfn_->rderiv( ih, f( ih ) ); const BasisFn_base::Fderiv& fderiv = basisfn_->fderiv( ih.hkl(), cell_, params ); const std::vector& dfdp = fderiv.df; const Matrix<>& dfdp2 = fderiv.df2; // weight for this term w = 2.0 / cls.epsilonc(); // residual, gradient r += w * rderiv.r; for ( j = 0; j < nparams; j++ ) drdp[j] += w * rderiv.dr * dfdp[j]; // curvature: optimised for special cases if ( ndiag < 0 ) { // general case for ( j = 0; j < nparams; j++ ) for ( k = 0; k < nparams; k++ ) drdp2(j,k) += w * ( rderiv.dr2*dfdp[j]*dfdp[k] + rderiv.dr*dfdp2(j,k) ); } else { // curvature matrix is (2n-1)-diagonal for ( j = 0; j < nparams; j++ ) for ( k = Util::max(j-ndiag,0); k <= Util::min(j+ndiag,nparams-1); k++ ) drdp2(j,k) += w*( rderiv.dr2*dfdp[j]*dfdp[k] + rderiv.dr*dfdp2(j,k) ); } } } /*! The constructor performs the full minimisation calculation. \param hkl_info HKL_info object which provides the reflection list. \param basisfn The basis function used to describe the desired property. \param targetfn The target function to be minimised. \param params Initial values for the function parameters. \param damp_ If > 0.0, shifts are fdamped during early cycles to help convergence with difficult bases/target conbinations. */ ResolutionFn::ResolutionFn( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const ftype damp, const bool debug ) { ftype r, g0, g1, scale; int i, k, n; hkl_info_ = &hkl_info; basisfn_ = &basisfn; targetfn_ = &targetfn; params_ = params; cell_ = hkl_info.cell(); int nparams = basisfn_->num_params(); Matrix<> dfdp2( nparams, nparams ); Matrix<> drdp2( nparams, nparams ); std::vector drdp( nparams ), dfdp( nparams ); std::vector shiftn( nparams ); params_.resize( nparams ); // loop for 20 cycles refining the params g0 = 1.0e25; for ( n = 0; n < 20; n++ ) { // calc target fn and derivs calc_derivs( params_, r, drdp, drdp2 ); g1 = 0.0; for ( k = 0; k < nparams; k++ ) g1 += drdp[k]*drdp[k]; g1 = sqrt(g1); // stop if gradient starts increasing if ( g1 < 1.0e-10 || g1 >= g0 ) break; g0 = g1; // solve for Newton-Raphson shift shiftn = drdp2.solve( drdp ); // apply shift scale = (1.0+ftype(n)) / (1.0+ftype(n)+damp); for ( i = 0; i< nparams; i++ ) params_[i] -= scale*shiftn[i]; if ( debug ) std::cout << " Resolution function cycle " << n << " " << g0 << " " << g1 << " " << scale << "\n"; // stop if the target is quadratic if ( basisfn.type() == BasisFn_base::LINEAR && targetfn.type() == TargetFn_base::QUADRATIC ) break; } } /*! \return The refined basis function parameters */ const std::vector& ResolutionFn::params() const { return params_; } /*! The constructor performs the full minimisation calculation. \param hkl_info HKL_info object which provides the reflection list. \param basisfn The basis function used to describe the desired property. \param targetfn The target function to be minimised. \param damp_ If > 0.0, shifts are fdamped during early cycles to help convergence with difficult bases/target conbinations */ ResolutionFn_nonlinear::ResolutionFn_nonlinear( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const ftype damp, const bool debug ) { ftype r0, r1, w, scale, g, s, dotprod; HKL_class cls; HKL_info::HKL_reference_index ih; int i, j, k, n; hkl_info_ = &hkl_info; basisfn_ = &basisfn; targetfn_ = &targetfn; params_ = params; cell_ = hkl_info.cell(); int nparams = basisfn_->num_params(); Matrix<> dfdp2( nparams, nparams ); Matrix<> drdp2( nparams, nparams ); std::vector drdp( nparams ), dfdp( nparams ); std::vector shiftn( nparams ), shiftg( nparams ); std::vector params_old( nparams ); params_.resize( nparams ); // loop for 20 cycles refining the params for ( n = 0; n < 20; n++ ) { params_old = params_; // calc target fn and derivs calc_derivs( params_, r0, drdp, drdp2 ); // solve for Newton-Raphson shift shiftn = drdp2.solve( drdp ); // get step sizes and check direction g = s = dotprod = 0.0; for ( k = 0; k < nparams; k++ ) { g += drdp[k]*drdp[k]; s += shiftn[k]*shiftn[k]; dotprod += drdp[k]*shiftn[k]; } g = sqrt(g); s = sqrt(s); // make gradient shift to match NR shift for ( k = 0; k < nparams; k++ ) shiftg[k] = drdp[k] * s / g; // if NR shift opposes gradient, then ignore the NR shift if ( dotprod < 0.0 ) shiftn = shiftg; if ( debug ) { std::cout << "\nResolution function cycle: " << n << "\n"; if ( dotprod < 0.0 ) std::cout << " Using scaled grad " << s / g << "\n"; std::cout << " Gradient " << g << "\n"; for ( j = 0; j < nparams; j++ ) { for ( k = 0; k < nparams; k++ ) std::cout << " " << drdp2(j,k); std::cout << "\n"; } for ( k = 0; k < nparams; k++ ) std::cout << " " << k << " " << params_[k] << " " << drdp[k] << " " << shiftn[k] << "\n"; } // now try the step and if necessary reduce the shift scale = (1.0+ftype(n)) / (1.0+ftype(n)+damp); for ( j = 0; j < 20; j++ ) { for ( i = 0; i< nparams; i++ ) params_[i] = params_old[i] - scale*shiftn[i]; r1 = 0.0; for ( ih = hkl_info.first(); !ih.last(); ih.next() ) { cls = ih.hkl_class(); w = 2.0 / cls.epsilonc(); r1 += w * targetfn.rderiv( ih, f( ih ) ).r; } if ( Util::is_nan(r1) ) { scale *= 0.5; } else { scale *= 0.5; if ( (r1-r0) <= 0.0 ) break; } } if ( debug ) std::cout << " Resolution function cycle " << n << " " << r0 << " " << r1 << " " << scale << "\n"; if ( fabs( r1 - r0 ) < 1.0e-10 ) break; } } /* ResolutionFn( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const std::vector& targetval, const std::vector& targetwgt, const ftype damp = 0.0, const bool debug = false ); The constructor performs the full minimisation calculation. Additional parameters allow the function parameters to be restrained. \param hkl_info HKL_info object which provides the reflection list. \param basisfn The basis function used to describe the desired property. \param targetfn The target function to be minimised. \param params Initial values for the function parameters. \param targetval Target values for the function parameters. \param targetwgt Target sigmas for the function parameters. \param damp_ If > 0.0, shifts are fdamped during early cycles to help convergence with difficult bases/target conbinations. ResolutionFn::ResolutionFn( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const std::vector& targetval, const std::vector& targetwgt, const ftype damp, const bool debug ) { ftype r, g0, g1, scale; int i, k, n; hkl_info_ = &hkl_info; basisfn_ = &basisfn; targetfn_ = &targetfn; params_ = params; cell_ = hkl_info.cell(); int nparams = basisfn_->num_params(); Matrix<> dfdp2( nparams, nparams ); Matrix<> drdp2( nparams, nparams ); std::vector drdp( nparams ), dfdp( nparams ); std::vector shiftn( nparams ); params_.resize( nparams ); // loop for 20 cycles refining the params g0 = 1.0e25; for ( n = 0; n < 20; n++ ) { // calc target fn and derivs calc_derivs( params_, r, drdp, drdp2 ); // add parameter restraint terms for ( k = 0; k < nparams; k++ ) { ftype d = params[k] - targetval[k]; r += targetwgt[k] * d * d; drdp[k] += 2.0 * targetwgt[k] * d; drdp2(k,k) += 2.0 * targetwgt[k]; } g1 = 0.0; for ( k = 0; k < nparams; k++ ) g1 += drdp[k]*drdp[k]; g1 = sqrt(g1); // stop if gradient starts increasing if ( g1 < 1.0e-10 || g1 >= g0 ) break; g0 = g1; // solve for Newton-Raphson shift shiftn = drdp2.solve( drdp ); // apply shift scale = (1.0+ftype(n)) / (1.0+ftype(n)+damp); for ( i = 0; i< nparams; i++ ) params_[i] -= scale*shiftn[i]; if ( debug ) std::cout << " Resolution function cycle " << n << " " << g0 << " " << g1 << " " << scale << "\n"; // stop if the target is quadratic if ( basisfn.type() == BasisFn_base::LINEAR && targetfn.type() == TargetFn_base::QUADRATIC ) break; } } */ } // namespace clipper clipper/clipper/core/resol_fn.h000644 000765 000000 00000025157 11766652736 017004 0ustar00ccbwheel000000 000000 /*! \file lib/resol_fn.h Header file for resolution function generator */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_RESOL_FN #define CLIPPER_RESOL_FN #include "hkl_data.h" namespace clipper { //! abstract base class for resolution function basis functions /*! A basis function must be able to return its value and derivatives for any given HKL. Optionally, performance can be improved by returning a flag to indicate if the value of the basis function for a given reflection is linearly dependent on the values of the parameter, and a value indicating whether the curvature matrix takes an N-diagonal form. \b NOTE: for performance reasons the derivatives are returned as a reference to an internal object, so if you store a reference to the result (which is also good for performance, it will be overwritten on the next call. If this matters, store a copy rather than a reference. */ class BasisFn_base { public: //! enumeration of function types: optionally used to improve convergence enum FNtype { GENERAL, LINEAR }; //! object holding the basis function and its first two derivatives class Fderiv { public: ftype f; //!< value of function std::vector df; //!< first derivative vector w.r.t params Matrix<> df2; //!< second derivative matrix w.r.t params Fderiv() {} //!< null constructor Fderiv(const int& np) : df(np,0.0), df2(np,np,0.0) {} //& params ) const { return fderiv( hkl, cell, params ).f; } //! the value of the resolution function and its first two derivatives virtual const Fderiv& fderiv( const HKL& hkl, const Cell& cell, const std::vector& params ) const = 0; //! the type of the function: optionally used to improve convergence virtual FNtype type() const; //! number of non-zero diagonals in the upper triangle of the curvatures virtual int num_diagonals() const; protected: //! provide write access to result for subclasses Fderiv& result() const { return result_; } virtual ~BasisFn_base() {} //!< destructor private: int np_; //!< number of params mutable Fderiv result_; //!< internal cache for result }; //! abstract base class for least-squares resolution function target functions /*! A target function must be able to return its value given the value of the basis function for all HKL, and its derivative with respect the values of the basis function for all HKL. Optionally, performance can be improved by returning a flag to indicate if the target function is quadratic. */ class TargetFn_base { public: //! object holding the residual function and first two derivatives class Rderiv { public: ftype r; //!< the value of the function ftype dr; //!< first derivative w.r.t basis fn ftype dr2; //!< second derivative w.r.t basis fn }; //! enumeration of function types: optionally used to improve convergence enum FNtype { GENERAL, QUADRATIC }; //! return the value and derivatives of the target function /*! If the value of f(h) is invalid, rderiv.r should be set to NaN */ virtual Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const = 0; //! the type of the function: optionally used to improve convergence virtual FNtype type() const { return GENERAL; } virtual ~TargetFn_base() {} //!< destructor //! test that the residuals, gradients, and curvatures are consistent void debug( const HKL_info& hkl_info ) const; }; //! 2nd order resolution function evaluator /*! This is an automatic evaluator for arbitrary functions of HKL, most commonly used for evaluating a function of resolution (such a mean F^2 or sigmaa), although more general tasks including local scaling of reflections and anisotropic functions can also be handled. This form is for target functions which approach zero quadratically, e.g. least-squares targets. This version implements a naive Newton-Raphson minimiser, which only uses the gradient and curvature of the target function, ignoring its value. It is ideal for quadratic targets with linear basis functions. To evaluate a resolution function, this class must be provided with two objects: - The basis function (and gradients), which describes the value of the function for any reflection given a set of paramters. - The target function (and derivatives), which is used to determine the values of the basis function parameters. For example, the following code may be used to calculate a smooth scaling function to scale one set of data to another using an anisotropic Gaussian scaling function: \code // make data object clipper::HKL_info hkls; clipper::HKL_data fsig1( hkls ); clipper::HKL_data fsig2( hkls ); // INITIALISE THEM HERE! // calculate the scaling function std::vector params( 7, 0.0 ); // initial parameters clipper::BasisFn_aniso_gaussian basisfn; // aniso gaussian clipper::TargetFn_scaleF1F2targetfn( fsig1, fsig2 ); clipper::ResolutionFn_nonlinear rfn( hkls, basisfn, targetfn, params ); // now scale the data clipper::HKL_info::HKL_reference_index ih; for ( ih = hkls.first(); !ih.last(); ih.next() ) fsig1[ih].scale( sqrt( rfn.f(ih) ) ); \endcode The most useful isotropic resolution function is the BasisFn_spline, since it is linear and provides a good fit to most data. */ class ResolutionFn { public: //! constructor: need reflections, basis fn and target fn. ResolutionFn( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const ftype damp = 0.0, const bool debug = false ); //! return the value of the basis function with the current paramters inline ftype f( const HKL_info::HKL_reference_index& ih ) const { return basisfn_->f( ih.hkl(), cell_, params_ ); } //! return the values of the parameters const std::vector& params() const; //! print the target, gradient, and curvatures with respect to the params void debug() const; protected: const HKL_info* hkl_info_; //!< reflection list const TargetFn_base* targetfn_; //!< target function const BasisFn_base* basisfn_; //!< basis function std::vector params_; //!< basis function parameters Cell cell_; //!< cell //! calculate derivatives of target wrt params \internal void calc_derivs( const std::vector& params, ftype& r, std::vector& drdp, Matrix<>& drdp2 ) const; //! null constructor ResolutionFn() {} }; //! 2nd order resolution function evaluator /*! This is an automatic evaluator for arbitrary functions of HKL, most commonly used for evaluating a function of resolution (such a mean F^2 or sigmaa), although more general tasks including local scaling of reflections and anisotropic functions can also be handled. This form is for target functions which approach zero quadratically, e.g. least-squares targets. \note This version implements a minimiser which uses both Newton-Raphson and gradient steps depending on the situation. It can be used for non-quadratic targets or non-linear basis functions. To evaluate a resolution function, this class must be provided with two objects: - The basis function (and gradients), which describes the value of the function for any reflection given a set of paramters. - The target function (and derivatives), which is used to determine the values of the basis function parameters. */ class ResolutionFn_nonlinear: public ResolutionFn { public: //! constructor: need reflections, basis fn and target fn. ResolutionFn_nonlinear( const HKL_info& hkl_info, const BasisFn_base& basisfn, const TargetFn_base& targetfn, const std::vector& params, const ftype damp = 0.0, const bool debug = false ); }; } // namespace clipper #endif clipper/clipper/core/resol_targetfn.cpp000644 000765 000000 00000006713 11766652736 020543 0ustar00ccbwheel000000 000000 /* resol_targetfn.cpp: implementation file for resolution target functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* This code is derived from the 'dm' source code */ #include "resol_targetfn.h" namespace clipper { template class TargetFn_meanFnth; template class TargetFn_meanFnth; template class TargetFn_scaleF1F2; template class TargetFn_scaleLogF1F2; template class TargetFn_scaleI1I2; template class TargetFn_scaleLogI1I2; template class TargetFn_meanEnth; template class TargetFn_scaleEsq; template class TargetFn_sigmaa_omegaa; template class TargetFn_sigmaa; template class TargetFn_meanFnth; template class TargetFn_meanFnth; template class TargetFn_scaleF1F2; template class TargetFn_scaleLogF1F2; template class TargetFn_scaleI1I2; template class TargetFn_scaleLogI1I2; template class TargetFn_meanEnth; template class TargetFn_scaleEsq; template class TargetFn_sigmaa_omegaa; template class TargetFn_sigmaa; } // namespace clipper clipper/clipper/core/resol_targetfn.h000644 000765 000000 00000050153 11766652736 020205 0ustar00ccbwheel000000 000000 /*! \file lib/resol_targetfn.h Header file for resolution function generator */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_RESOL_TARGETFN #define CLIPPER_RESOL_TARGETFN #include "resol_basisfn.h" #include "hkl_datatypes.h" namespace clipper { //! simple mean |F|n target /*! This class implements the target function for calculating mean |F|n as a function of position in reciprocal space. It includes the appropriate multiplicity correction, and so can be applied to any type with an 'f' member with the same dimensions as an |F| or |U| (or an uncorrected |E|). \Note This function should not be used to scale F's to E's. See TargetFn_scaleEsq. */ template class TargetFn_meanFnth : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target, and power TargetFn_meanFnth( const HKL_data& hkl_data_, const ftype& n ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: ftype power; const HKL_data* hkl_data; }; //! simple mean |E|n target /*! This class implements the target function for calculating mean |E|n as a function of position in reciprocal space. It includes the appropriate multiplicity correction, and so can be applied to any type with an 'E' member with the same dimensions as an |E| (or corrected |F| or |U|). \Note This function should not be used to scale F's to E's. See TargetFn_scaleEsq. */ template class TargetFn_meanEnth : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target, and power TargetFn_meanEnth( const HKL_data& hkl_data_, const ftype& n ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: ftype power; const HKL_data* hkl_data; }; //! |F|2 scaling target /*! This class implements the target function for calculating the scale factor to scale one set of F's to another. The resulting scale is the square of the factor that scales the first set of data to match the second. */ template class TargetFn_scaleF1F2 : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_scaleF1F2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: const HKL_data* hkl_data1; const HKL_data* hkl_data2; }; //! log |F|2 scaling target /*! This class implements the target function for calculating the scale factor to scale the weighted log of one set of F's to another. The resulting scale is the square of the factor that scales the first set of data to match the second. The log scaling target is used in conjunction with the log-Gaussian basis functions for a fast and robust approximation to iso/aniso Gaussian scaling. */ template class TargetFn_scaleLogF1F2 : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_scaleLogF1F2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: const HKL_data* hkl_data1; const HKL_data* hkl_data2; }; /*! This class implements the target function for calculating the scale factor to scale one set of I's to another. The resulting scale is the square of the factor that scales the first set of data to match the second. */ template class TargetFn_scaleI1I2 : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_scaleI1I2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: const HKL_data* hkl_data1; const HKL_data* hkl_data2; }; //! log |I| scaling target /*! This class implements the target function for calculating the scale factor to scale the weighted log of one set of I's to another. The resulting scale is the square of the factor that scales the first set of data to match the second. The log scaling target is used in conjunction with the log-Gaussian basis functions for a fast and robust approximation to iso/aniso Gaussian scaling. */ template class TargetFn_scaleLogI1I2 : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_scaleLogI1I2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: const HKL_data* hkl_data1; const HKL_data* hkl_data2; }; //! |E|2 scaling target /*! This class implements the target function for calculating the scale factor to normalise to <|E|2> = 1. Note that this is not the same as dividing by <|E|2>, except in a few special cases, e.g. a simple resolution bins calculation. The resulting targen function is the square of the value by which |E| should be multiplied to acheive the correct normalisation. */ template class TargetFn_scaleEsq : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_scaleEsq( const HKL_data& hkl_data_ ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const; //! the type of the function: optionally used to improve convergence FNtype type() const { return QUADRATIC; } private: const HKL_data* hkl_data; }; //! \deprecated simple sigma_a target function /*! This class implements the target function for calculating sigma_a. Required is a datalist containing Eo, Ec. It actually refines omegaa = sigmaa/(1-sigmaa^2). This has better proerties for refinement. To get sigmaa use \code sigmaa = ( sqrt( 4*omegaa^2 + 1 ) - 1 ) / ( 2*omegaa ) \endcode This is available as a static function: \code sigmaa = targetfn.sigmaa( omegaa ) \endcode This version simplifies terms in |Eo|^2 and |Ec|^2 which should average out to 1 if the normalisation scheme is consistent with the sigmaa calc. Convergence is good for calculations using the 'binner' basis function, however the smooth basis function have convergence problems. This is still under investigation. */ template class TargetFn_sigmaa_omegaa : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_sigmaa_omegaa( const HKL_data& eo, const HKL_data& ec ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& omegaa ) const; //! convert omegaa to sigmaa static ftype sigmaa( const ftype& omegaa ) { ftype omeg = (omegaa>0.05) ? omegaa : (0.05*exp(omegaa/0.05-1.0)); return 0.5 * ( sqrt( 4.0*omeg*omeg + 1.0 ) - 1.0 ) / omeg; } private: const HKL_data* eo_data; const HKL_data* ec_data; }; //! \deprecated simple sigma_a target function /*! \par Warning: Convergence of this basis-function can be unreliable under some circumstances. Use clipper::TargetFn_sigmaa_omegaa instead, except for development purposes. This class implements the target function for calculating sigma_a. Required is a datalist containing Eo, Ec. This version simplifies terms in |Eo|^2 and |Ec|^2 which should average out to 1 if the normalisation scheme is consistent with the sigmaa calc. */ template class TargetFn_sigmaa : public TargetFn_base { public: //! constructor: takes the datalist against which to calc target TargetFn_sigmaa( const HKL_data& eo, const HKL_data& ec ); //! return the value and derivatives of the target function Rderiv rderiv( const HKL_info::HKL_reference_index& ih, const ftype& sigmaa0 ) const; //! convert function to sigmaa static ftype sigmaa( const ftype& sigm ) { return sigm; } private: const HKL_data* eo_data; const HKL_data* ec_data; }; // implementations for template functions // mean F^nth template TargetFn_meanFnth::TargetFn_meanFnth( const HKL_data& hkl_data_, const ftype& n ) { power = n; hkl_data = &hkl_data_; } template TargetFn_base::Rderiv TargetFn_meanFnth::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; const HKL_data& data = *hkl_data; if ( !data[ih].missing() ) { ftype d = fh - pow( ftype(data[ih].f()) / sqrt(ih.hkl_class().epsilon()), power ); result.r = d * d; result.dr = 2.0 * d; result.dr2 = 2.0; } else { result.r = result.dr = result.dr2 = 0.0; } return result; } // mean E^nth template TargetFn_meanEnth::TargetFn_meanEnth( const HKL_data& hkl_data_, const ftype& n ) { power = n; hkl_data = &hkl_data_; } template TargetFn_base::Rderiv TargetFn_meanEnth::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; const HKL_data& data = *hkl_data; if ( !data[ih].missing() ) { ftype d = fh - pow( ftype(data[ih].E()), power ); result.r = d * d; result.dr = 2.0 * d; result.dr2 = 2.0; } else { result.r = result.dr = result.dr2 = 0.0; } return result; } // F1-F2 scaling template TargetFn_scaleF1F2::TargetFn_scaleF1F2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ) { hkl_data1 = &hkl_data1_; hkl_data2 = &hkl_data2_; } template TargetFn_base::Rderiv TargetFn_scaleF1F2::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; const T1& ft1 = (*hkl_data1)[ih]; const T2& ft2 = (*hkl_data2)[ih]; if ( !ft1.missing() && !ft2.missing() ) { const ftype eps = ih.hkl_class().epsilon(); const ftype f1 = pow( ft1.f(), 2 ) / eps; const ftype f2 = pow( ft2.f(), 2 ) / eps; const ftype d = fh*f1 - f2; result.r = d * d / f1; result.dr = 2.0 * d; result.dr2 = 2.0 * f1; } else { result.r = result.dr = result.dr2 = 0.0; } return result; } // Log F1-F2 scaling template TargetFn_scaleLogF1F2::TargetFn_scaleLogF1F2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ) { hkl_data1 = &hkl_data1_; hkl_data2 = &hkl_data2_; } template TargetFn_base::Rderiv TargetFn_scaleLogF1F2::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; result.r = result.dr = result.dr2 = 0.0; const T1& ft1 = (*hkl_data1)[ih]; const T2& ft2 = (*hkl_data2)[ih]; if ( !ft1.missing() && !ft2.missing() ) if ( ft1.f() > 1.0e-6 && ft2.f() > 1.0e-6 ) { const ftype eps = ih.hkl_class().epsilon(); const ftype f1 = pow( ft1.f(), 2 ) / eps; const ftype f2 = pow( ft2.f(), 2 ) / eps; const ftype w = 1.0; // f1 * f2; const ftype d = fh + log(f1) - log(f2); result.r = w * d * d; result.dr = 2.0 * w * d; result.dr2 = 2.0 * w; } return result; } // I1-I2 scaling template TargetFn_scaleI1I2::TargetFn_scaleI1I2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ) { hkl_data1 = &hkl_data1_; hkl_data2 = &hkl_data2_; } template TargetFn_base::Rderiv TargetFn_scaleI1I2::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; const T1& ft1 = (*hkl_data1)[ih]; const T2& ft2 = (*hkl_data2)[ih]; if ( !ft1.missing() && !ft2.missing() ) { const ftype eps = ih.hkl_class().epsilon(); const ftype f1 = ft1.I() / eps; const ftype f2 = ft2.I() / eps; const ftype d = fh*f1 - f2; result.r = d * d / f1; result.dr = 2.0 * d; result.dr2 = 2.0 * f1; } else { result.r = result.dr = result.dr2 = 0.0; } return result; } // Log I1-I2 scaling template TargetFn_scaleLogI1I2::TargetFn_scaleLogI1I2( const HKL_data& hkl_data1_, const HKL_data& hkl_data2_ ) { hkl_data1 = &hkl_data1_; hkl_data2 = &hkl_data2_; } template TargetFn_base::Rderiv TargetFn_scaleLogI1I2::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; result.r = result.dr = result.dr2 = 0.0; const T1& ft1 = (*hkl_data1)[ih]; const T2& ft2 = (*hkl_data2)[ih]; if ( !ft1.missing() && !ft2.missing() ) if ( ft1.I() > 1.0e-6 && ft2.I() > 1.0e-6 ) { const ftype eps = ih.hkl_class().epsilon(); const ftype f1 = ft1.I() / eps; const ftype f2 = ft2.I() / eps; const ftype w = 1.0; // f1 * f2; const ftype d = fh + log(f1) - log(f2); result.r = w * d * d; result.dr = 2.0 * w * d; result.dr2 = 2.0 * w; } return result; } // E^2 scaling template TargetFn_scaleEsq::TargetFn_scaleEsq( const HKL_data& hkl_data_ ) { hkl_data = &hkl_data_; } template TargetFn_base::Rderiv TargetFn_scaleEsq::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& fh ) const { Rderiv result; const HKL_data& data = *hkl_data; const ftype two(2.0); if ( !data[ih].missing() ) { ftype fsq = pow( ftype(data[ih].E()), two ); ftype d = fsq * fh - 1.0; result.r = d * d / fsq; result.dr = two * d; result.dr2 = two * fsq; } else { result.r = result.dr = result.dr2 = 0.0; } return result; } // sigmaa (omegaa) template TargetFn_sigmaa_omegaa::TargetFn_sigmaa_omegaa( const HKL_data& eo, const HKL_data& ec ) { eo_data = &eo; ec_data = &ec; } template TargetFn_base::Rderiv TargetFn_sigmaa_omegaa::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& omegaa ) const { Rderiv result; const HKL_data& eodata = *eo_data; const HKL_data& ecdata = *ec_data; if ( eodata[ih].missing() || ecdata[ih].missing() ) { result.r = result.dr = result.dr2 = 0.0; } else { ftype eo = eodata[ih].E(); ftype ec = ecdata[ih].E(); ftype omeg = (omegaa>0.05) ? omegaa : (0.05*exp(omegaa/0.05-1.0)); ftype sigmaa = 0.5*(sqrt(4*omeg*omeg+1)-1)/omeg; ftype dx = 2.0 * eo * ec; ftype x = dx * omeg; ftype t0 = 1.0/(1-sigmaa*sigmaa) + 0.5*log((1-sigmaa*sigmaa)); ftype t1 = sigmaa; ftype t2 = pow(1-sigmaa*sigmaa,2)/(1+sigmaa*sigmaa); if ( ih.hkl_class().centric() ) { result.r = 1.0*t0 - log( cosh( x/2 ) ); result.dr = 1.0*t1 - dx*0.5*tanh( x/2 ); result.dr2 = 1.0*t2 - dx*dx*0.25*(1.0 - pow(tanh(x/2),2) ); } else { result.r = 2.0*t0 - Util::sim_integ( x ); result.dr = 2.0*t1 - dx*Util::sim( x ); result.dr2 = 2.0*t2 - dx*dx*Util::sim_deriv( x ); } if ( omegaa < 0.05 ) { ftype dy = exp( omegaa/0.05 ) / exp( 1.0 ); ftype dy2 = exp( omegaa/0.05 ) / ( 0.05*exp( 1.0 ) ); result.dr2 = result.dr*dy2 + result.dr2*dy*dy; result.dr = result.dr*dy; } } return result; } // sigmaa (norm) template TargetFn_sigmaa::TargetFn_sigmaa( const HKL_data& eo, const HKL_data& ec ) { eo_data = &eo; ec_data = &ec; } template TargetFn_base::Rderiv TargetFn_sigmaa::rderiv( const HKL_info::HKL_reference_index& ih, const ftype& sigmaa0 ) const { Rderiv result; const HKL_data& eodata = *eo_data; const HKL_data& ecdata = *ec_data; if ( eodata[ih].missing() || ecdata[ih].missing() ) { result.r = result.dr = result.dr2 = 0.0; } else { ftype eo = eodata[ih].E(); ftype ec = ecdata[ih].E(); ftype sigmaa = (sigmaa0>0.99)?(0.99):((sigmaa0<0.01)?0.01:sigmaa0); ftype dx = 2.0 * eo * ec; ftype x = dx * sigmaa/(1-sigmaa*sigmaa); ftype t0 = 1.0/(1-sigmaa*sigmaa) + 0.5*log((1-sigmaa*sigmaa)); ftype t1 = sigmaa; ftype t2 = pow(1-sigmaa*sigmaa,2)/(1+sigmaa*sigmaa); if ( ih.hkl_class().centric() ) { result.r = 1.0*t0 - log( cosh( x/2 ) ); result.dr = 1.0*t1 - dx*0.5*tanh( x/2 ); result.dr2 = 1.0*t2 - dx*dx*0.25*(1.0 - pow(tanh(x/2),2) ); } else { result.r = 2.0*t0 - Util::sim_integ( x ); result.dr = 2.0*t1 - dx*Util::sim( x ); result.dr2 = 2.0*t2 - dx*dx*Util::sim_deriv( x ); } ftype ds = (1+sigmaa*sigmaa)/pow(1-sigmaa*sigmaa,2); ftype ds2 = 2*sigmaa*(3+sigmaa*sigmaa)/pow(1-sigmaa*sigmaa,3); result.dr2 = result.dr*ds2 + result.dr2*ds*ds; result.dr = result.dr*ds; } return result; } } // namespace clipper #endif clipper/clipper/core/rotation.cpp000644 000765 000000 00000026552 11766652736 017367 0ustar00ccbwheel000000 000000 /* rotation.cpp: fundamental data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "rotation.h" namespace clipper { template Euler::Euler( const Rotation& rot ) { int r1, r2, r3, s; params( r1, r2, r3, s ); ftype ca, cb, cg, sa, sb, sg; if ( r1 == r3 ) { ftype w, x, y, z; w = rot.w(); x = y = z = 0.0; if ( r1==2 && r2==1 && r3==2 ) { x= rot.x(); y= rot.y(); z= rot.z(); } else if ( r1==1 && r2==0 && r3==1 ) { x= rot.z(); y= rot.x(); z= rot.y(); } else if ( r1==0 && r2==2 && r3==0 ) { x= rot.y(); y= rot.z(); z= rot.x(); } else if ( r1==2 && r2==0 && r3==2 ) { x=-rot.y(); y= rot.x(); z= rot.z(); } else if ( r1==1 && r2==2 && r3==1 ) { x=-rot.x(); y= rot.z(); z= rot.y(); } else if ( r1==0 && r2==1 && r3==0 ) { x=-rot.z(); y= rot.y(); z= rot.x(); } else Message::message( Message_fatal( "Rotation::euler() type invalid" ) ); cb = 1.0 - 2.0 * (x*x + y*y); sb = 2.0 * sqrt( (x*x + y*y) * (w*w + z*z) ); if ( sb > 0.0001 ) { ca = 2.0 * (x*z + w*y); sa = 2.0 * (y*z - w*x); cg = 2.0 * (w*y - x*z); sg = 2.0 * (y*z + w*x); } else { ca = 1.0; sa = 0.0; cg = cb; sg = 2.0*(y*z + w*x); } if ( s==1 ) (*this) = Euler( atan2(sg,cg), atan2(sb,cb), atan2(sa,ca) ); else (*this) = Euler( atan2(sa,ca), atan2(sb,cb), atan2(sg,cg) ); } else { ftype w, x, y, z; w = rot.w(); x = y = z = 0.0; if ( r1==0 && r2==1 && r3==2 ) { x= rot.x(); y= rot.y(); z= rot.z(); } else if ( r1==2 && r2==0 && r3==1 ) { x= rot.z(); y= rot.x(); z= rot.y(); } else if ( r1==1 && r2==2 && r3==0 ) { x= rot.y(); y= rot.z(); z= rot.x(); } else if ( r1==1 && r2==0 && r3==2 ) { x=-rot.y(); y= rot.x(); z= rot.z(); } else if ( r1==0 && r2==2 && r3==1 ) { x=-rot.x(); y= rot.z(); z= rot.y(); } else if ( r1==2 && r2==1 && r3==0 ) { x=-rot.z(); y= rot.y(); z= rot.x(); } else Message::message( Message_fatal( "Rotation::euler() type invalid" ) ); if ( s == 0 ) x = -x; sa = 2.0 * ( x*y + z*w ); ca = x*x - y*y - z*z + w*w; sb = 2.0 * ( y*w - x*z ); cb = sqrt( 1.0 - sb*sb ); sg = 2.0 * ( z*y + x*w ); cg = z*z - x*x - y*y + w*w; if ( ( 1 + r1 - r2 + s ) % 3 == 0 ) sg = -sg; (*this) = Euler( atan2(sg,cg), atan2(sb,cb), atan2(sa,ca) ); } } template Rotation Euler::rotation() const { int r1, r2, r3, s; params( r1, r2, r3, s ); ftype x[3]; x[0] = x[1] = x[2] = 0.0; x[r1] = sin(0.5*alpha()); Rotation rot1( cos(0.5*alpha()), x[0], x[1], x[2] ); x[0] = x[1] = x[2] = 0.0; x[r2] = sin(0.5*beta() ); Rotation rot2( cos(0.5*beta() ), x[0], x[1], x[2] ); x[0] = x[1] = x[2] = 0.0; x[r3] = sin(0.5*gamma()); Rotation rot3( cos(0.5*gamma()), x[0], x[1], x[2] ); if ( s == 1 ) return rot1*(rot2*rot3); else return rot3*(rot2*rot1); } template String Euler::format() const { char xyz[] = {'X','Y','Z'}; char rs[] = {'r','s'}; int r1, r2, r3, s; params( r1, r2, r3, s ); return String("Euler") + xyz[r1] + xyz[r2] + xyz[r3] + rs[s] + " = ("+String(Util::rad2d(alpha()))+","+String(Util::rad2d(beta()))+","+String(Util::rad2d(gamma()))+")"; } template void Euler::params( int& r1, int& r2, int& r3, int& s ) { r1 = ( ((T>>3)&3) ) % 3; r2 = ( r1 + ((T>>2)&1) + 1 ) % 3; r3 = ( r2 + ((T>>1)&1) + 1 ) % 3; s = ( T&1 ); } String Euler_ccp4::format() const { return "Euler = ("+String(Util::rad2d(alpha()))+","+String(Util::rad2d(beta()))+","+String(Util::rad2d(gamma()))+")"; } String Polar_ccp4::format() const { return "Polar = ("+String(Util::rad2d(omega()))+","+String(Util::rad2d(phi()))+","+String(Util::rad2d(kappa()))+")"; } Rotation::Rotation( const Euler_ccp4& euler ) { // not optimised ftype a1 = 0.5 * euler.alpha(); ftype a2 = 0.5 * euler.beta(); ftype a3 = 0.5 * euler.gamma(); Rotation r1( cos(a1), 0.0, 0.0, sin(a1) ); Rotation r2( cos(a2), 0.0, sin(a2), 0.0 ); Rotation r3( cos(a3), 0.0, 0.0, sin(a3) ); *this = r3*(r2*r1); } Rotation::Rotation( const Polar_ccp4& polar ) { w_ = cos( 0.5 * polar.kappa() ); x_ = sin( 0.5 * polar.kappa() ) * cos( polar.phi() ) * sin( polar.omega() ); y_ = sin( 0.5 * polar.kappa() ) * sin( polar.phi() ) * sin( polar.omega() ); z_ = sin( 0.5 * polar.kappa() ) * cos( polar.omega() ); } Rotation::Rotation( const Mat33<>& m ) { ftype tr = m(0,0) + m(1,1) + m(2,2) + 1.0; // check the diagonal if ( tr > 1.0e-8 ) { ftype s( sqrt(tr) ); w_ = s * 0.5; s = 0.5 / s; x_ = s * ( m(2,1) - m(1,2) ); y_ = s * ( m(0,2) - m(2,0) ); z_ = s * ( m(1,0) - m(0,1) ); } else { if ( m(0,0) > m(1,1) && m(0,0) > m(2,2) ) { ftype s( sqrt(1.0 + m(0,0) - m(1,1) - m(2,2) ) ); x_ = 0.5 * s; if ( s != 0.0 ) s = 0.5 / s; w_ = s * ( m(2,1) - m(1,2) ); y_ = s * ( m(0,1) + m(1,0) ); z_ = s * ( m(0,2) + m(2,0) ); } else if ( m(1,1) > m(2,2) ) { ftype s( sqrt(1.0 + m(1,1) - m(2,2) - m(0,0) ) ); y_ = 0.5 * s; if ( s != 0.0 ) s = 0.5 / s; w_ = s * ( m(0,2) - m(2,0) ); z_ = s * ( m(1,2) + m(2,1) ); x_ = s * ( m(1,0) + m(0,1) ); } else { ftype s( sqrt(1.0 + m(2,2) - m(0,0) - m(1,1) ) ); z_ = 0.5 * s; if ( s != 0.0 ) s = 0.5 / s; w_ = s * ( m(1,0) - m(0,1) ); x_ = s * ( m(2,0) + m(0,2) ); y_ = s * ( m(2,1) + m(1,2) ); } } } /*! The normalisation is performed in-place. If a rotation becomes significantly denormalised, the conversion methods will fail. Therefore it may be safer to call this before a conversion. */ const Rotation& Rotation::norm() { ftype s = w_*w_+x_*x_+y_*y_+z_*z_; if ( s < 1.0e-12 ) { w_ = 1.0; x_ = y_ = z_ = 0.0; } else { s = 1.0/sqrt(s); w_ *= s; x_ *= s; y_ *= s; z_ *= s; } return *this; } /*! Positive magnitude of the angle of rotation. \return The angle in radians. */ ftype Rotation::abs_angle() const { return acos(Util::min(2.0*(w_*w_)/(w_*w_+x_*x_+y_*y_+z_*z_)-1.0,1.0)); } /*! If beta ~= 0, then alpha is set to zero. \return The Euler_ccp4 angles. */ Euler_ccp4 Rotation::euler_ccp4() const { ftype ca, cb, cg, sa, sb, sg; cb = 1.0 - 2.0 * (x_*x_ + y_*y_); sb = 2.0 * sqrt( (x_*x_ + y_*y_) * (w_*w_ + z_*z_) ); if ( sb > 0.0001 ) { ca = 2.0 * (x_*z_ + w_*y_); sa = 2.0 * (y_*z_ - w_*x_); cg = 2.0 * (w_*y_ - x_*z_); sg = 2.0 * (y_*z_ + w_*x_); } else { ca = 1.0; sa = 0.0; cg = cb; sg = 2.0*(y_*z_ + w_*x_); } return Euler_ccp4( atan2(sa,ca), atan2(sb,cb), atan2(sg,cg) ); } /*! If omega ~= 0, then phi is set to zero. \return The Polar_ccp4 angles. */ Polar_ccp4 Rotation::polar_ccp4() const { ftype om, ph, ka; om = ph = ka = 0.0; if ( fabs(w_) < 0.999999 ) { ftype r = sqrt( x_*x_ + y_*y_ ); om = atan2( r, z_ ); if ( r > 0.000001 ) ph = atan2( y_, x_ ); ka = 2.0*acos( w_ ); } return Polar_ccp4( om, ph, ka ); } /*! The resulting rotation matrix would commonly be used to construct a clipper::RTop_orth. \return The rotation matrix. */ Mat33<> Rotation::matrix() const { ftype xx( 2.0*x_*x_ ); ftype yy( 2.0*y_*y_ ); ftype zz( 2.0*z_*z_ ); ftype xy( 2.0*x_*y_ ); ftype yz( 2.0*y_*z_ ); ftype xz( 2.0*z_*x_ ); ftype wx( 2.0*w_*x_ ); ftype wy( 2.0*w_*y_ ); ftype wz( 2.0*w_*z_ ); return Mat33<>( 1.0-yy-zz, xy-wz, xz+wy, xy+wz, 1.0-xx-zz, yz-wx, xz-wy, yz+wx, 1.0-xx-yy ); } /*! Note: This multiplication operator combines rotations in left-to-right order, rather than the right-to-left order used for matrices. Thus, the rotation which arises from applying rotation r1 followed by rotation r2 is given by r1*r2. Similarly, the rotation which arises from applying rotation r1 followed by rotation r2 and rotation r3 is given by (r1*r2)*r3. */ /* THE FOLLOWING DOCUMENTATION IS WRONG! IT DESCRIBES THE INTENDED BEHAVIOUR, NOT THE IMPLEMENTED BEHAVIOUR. Note: This multiplication operator combines rotations in reverse order, as if they were matrices. Thus, the rotation which arises from applying rotation r1 followed by rotation r2 is given by r2*r1. Similarly, the rotation which arises from applying rotation r1 followed by rotation r2 and rotation r3 is given by r3*(r2*r1). */ Rotation operator* ( const Rotation& r1, const Rotation& r2 ) { return Rotation( r1.w_*r2.w_ - r1.x_*r2.x_ - r1.y_*r2.y_ - r1.z_*r2.z_, r1.w_*r2.x_ + r1.x_*r2.w_ + r1.z_*r2.y_ - r1.y_*r2.z_, r1.w_*r2.y_ + r1.y_*r2.w_ + r1.x_*r2.z_ - r1.z_*r2.x_, r1.w_*r2.z_ + r1.z_*r2.w_ + r1.y_*r2.x_ - r1.x_*r2.y_ ); } String Rotation::format() const { return "Quaternion wxyz = ("+String(w_)+","+String(x_)+","+String(y_)+","+String(z_)+")"; } template class Euler< 0>; template class Euler< 1>; template class Euler< 2>; template class Euler< 3>; template class Euler< 4>; template class Euler< 5>; template class Euler< 6>; template class Euler< 7>; template class Euler< 8>; template class Euler< 9>; template class Euler<10>; template class Euler<11>; template class Euler<12>; template class Euler<13>; template class Euler<14>; template class Euler<15>; template class Euler<16>; template class Euler<17>; template class Euler<18>; template class Euler<19>; template class Euler<20>; template class Euler<21>; template class Euler<22>; template class Euler<23>; } // namespace clipper clipper/clipper/core/rotation.h000644 000765 000000 00000020365 11766652736 017030 0ustar00ccbwheel000000 000000 /*! \file lib/rotation.h Fundamental types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_ROTATION #define CLIPPER_ROTATION #include "clipper_types.h" namespace clipper { // forward definition class Rotation; //! Euler angle class /* Rotations are generally handled through the clipper::Rotation class. This class only exists for conversion purposes. This particular class represents generic Euler angles. The convention is selected from the 24 possible conventions according to the template parameter. The integer convention code is enumerated in the Rotation::EULERtype enumation in the form Rotation::EulerZYZr, Rotation::EulerXYZs etc., where the X/Y/Z indicates the axes of rotation in order, and the r/s indicates static or rotating axes. The type of an Euler class is also given as a prefix to the result of format(). */ template class Euler { public: //! constructor: null Euler() {} //! constructor: from specified angles Euler( const ftype& alpha, const ftype& beta, const ftype& gamma ) : alpha_(alpha), beta_(beta), gamma_(gamma) {} //! constructor: from rotation Euler( const Rotation& rot ); //! return rotation Rotation rotation() const; const ftype& alpha() const { return alpha_; } //!< return alpha const ftype& beta() const { return beta_; } //!< return beta const ftype& gamma() const { return gamma_; } //!< return gamma String format() const; //!< return formatted String representation private: static void params( int& r1, int& r2, int& r3, int& s ); ftype alpha_, beta_, gamma_; }; //! Euler_ccp4 angle class /* Rotations are generally handled through the clipper::Rotation class. This class only exists for conversion purposes. This particular class represents Euler_ccp4 angles according to the CCP4 standard, i.e. - Rotation 1 (alpha) about K, - Rotation 2 (beta) about the new J, - Rotation 3 (gamma) about the new K. */ class Euler_ccp4 { public: //! constructor: null Euler_ccp4() {} //! constructor: from specified angles Euler_ccp4( const ftype& alpha, const ftype& beta, const ftype& gamma ) : alpha_(alpha), beta_(beta), gamma_(gamma) {} const ftype& alpha() const { return alpha_; } //!< return alpha const ftype& beta() const { return beta_; } //!< return beta const ftype& gamma() const { return gamma_; } //!< return gamma String format() const; //!< return formatted String representation private: ftype alpha_, beta_, gamma_; }; //! Polar_ccp4 angle class /* Rotations are generally handled through the clipper::Rotation class. This class only exists for conversion purposes. This particular class represents Polar_ccp4 angles according to the CCP4 standard, i.e. - omega gives inclination of rotation axis to K axis, - phi gives anticlockwise rotation from I to projection of rotation axis onto I-J plane, - kappa is the rotation about the rotation axis. */ class Polar_ccp4 { public: //! null constructor Polar_ccp4() {} //! constructor: from specified angles Polar_ccp4( const ftype& omega, const ftype& phi, const ftype& kappa ) : omega_(omega), phi_(phi), kappa_(kappa) {} const ftype& psi() const { return omega_; } //!< return omega const ftype& omega() const { return omega_; } //!< return omega const ftype& phi() const { return phi_; } //!< return phi const ftype& kappa() const { return kappa_; } //!< return kappa String format() const; //!< return formatted String representation private: ftype omega_, phi_, kappa_; }; //! Rotation class /*! This class represents a rotation. The internal representation is as a unit quaternion, which is easily combined, inverted, or converted to or from other commonly used forms. */ class Rotation { public: //! null constructor Rotation() {} //! constructor: from generic Euler template explicit Rotation( const Euler& euler ) { (*this) = euler.rotation(); } //! constructor: from Euler_ccp4 explicit Rotation( const Euler_ccp4& euler ); //! constructor: from Polar_ccp4 explicit Rotation( const Polar_ccp4& polar ); //! constructor: from Matrix explicit Rotation( const Mat33<>& matrix ); //! constructor: from components Rotation( const ftype& w, const ftype& x, const ftype& y, const ftype& z ) : w_(w), x_(x), y_(y), z_(z) {} const ftype& w() const { return w_; } //!< return w component const ftype& x() const { return x_; } //!< return x component const ftype& y() const { return y_; } //!< return y component const ftype& z() const { return z_; } //!< return z component template Euler euler() const //!< return Euler angles { return Euler( *this ); } Euler_ccp4 euler_ccp4() const; //!< return Euler_ccp4 angles Polar_ccp4 polar_ccp4() const; //!< return Polar_ccp4 angles Mat33<> matrix() const; //!< return 3x3 matrix //! normalise this quaternion const Rotation& norm(); //! return absolute rotation angle ftype abs_angle() const; //! return inverse rotation Rotation inverse() const { return Rotation( w_, -x_, -y_, -z_ ); } //! return zero rotation static Rotation zero() { return Rotation( 1.0, 0.0, 0.0, 0.0 ); } //! return null rotation static Rotation null() { return Rotation( Util::nan(), 0.0, 0.0, 0.0 ); } //! test for null (uninitialised) rotation bool is_null() const { return Util::is_nan( w_ ); } //! combine two rotations friend Rotation operator* ( const Rotation& r1, const Rotation& r2 ); String format() const; //!< return formatted String representation //! Enumeration of Euler conventions enum EULERtype { EulerXYZr,EulerXYZs,EulerXYXr,EulerXYXs, EulerXZXr,EulerXZXs,EulerXZYr,EulerXZYs, EulerYZXr,EulerYZXs,EulerYZYr,EulerYZYs, EulerYXYr,EulerYXYs,EulerYXZr,EulerYXZs, EulerZXYr,EulerZXYs,EulerZXZr,EulerZXZs, EulerZYZr,EulerZYZs,EulerZYXr,EulerZYXs }; protected: ftype w_, x_, y_, z_; }; } // namespace clipper #endif clipper/clipper/core/spacegroup.cpp000644 000765 000000 00000100673 12240667750 017663 0ustar00ccbwheel000000 000000 /* spacegroup.cpp: methods for spacegroup symmetry class */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "spacegroup.h" #include "coords.h" #include "clipper_instance.h" #include #include namespace clipper { namespace data { // matrices Mat33<> mat_i ( 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0 ); Mat33<> mat_inv (-1.0, 0.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0,-1.0 ); Mat33<> mat_2z (-1.0, 0.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 1.0 ); Mat33<> mat_3z ( 0.0,-1.0, 0.0, 1.0,-1.0, 0.0, 0.0, 0.0, 1.0 ); Mat33<> mat_4z ( 0.0,-1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0 ); Mat33<> mat_6z ( 1.0,-1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0 ); Mat33<> mat_2q ( 0.0,-1.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0,-1.0 ); Mat33<> mat_2qq ( 0.0, 1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0,-1.0 ); Mat33<> mat_3abc( 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0 ); Vec3<> vec_0( 0.0, 0.0, 0.0 ); Vec3<> vec_a( 0.5, 0.0, 0.0 ); Vec3<> vec_b( 0.0, 0.5, 0.0 ); Vec3<> vec_c( 0.0, 0.0, 0.5 ); Vec3<> vec_n( 0.5, 0.5, 0.5 ); Vec3<> vec_u( 0.25, 0.0, 0.0 ); Vec3<> vec_v( 0.0, 0.25, 0.0 ); Vec3<> vec_w( 0.0, 0.0, 0.25 ); Vec3<> vec_d( 0.25, 0.25, 0.25 ); Vec3<> vec_A( 0.0, 0.5, 0.5 ); Vec3<> vec_B( 0.5, 0.0, 0.5 ); Vec3<> vec_C( 0.5, 0.5, 0.0 ); Vec3<> vec_I( 0.5, 0.5, 0.5 ); Vec3<> vec_R( 0.666667, 0.333333, 0.333333 ); Vec3<> vec_S( 0.333333, 0.666667, 0.333333 ); Vec3<> vec_T( 0.333333, 0.333333, 0.666667 ); Vec3<> vec_H( 0.666667, 0.333333, 0.0 ); Vec3<> vec_F1( 0.0, 0.5, 0.5 ); Vec3<> vec_F2( 0.5, 0.0, 0.5 ); } // namespace data // spacegroup description object void Spgr_descr::Symop_codes::init_hall( const String& symb ) { // interpret Hall symbol using namespace data; Symop_codes& ops = (*this); std::vector tokens; String token, sym, chb; char c, inv, lat; int i, j, k, l; // separate the Hall symbol from the change of basis tokens = symb.split("()"); if ( tokens.size() > 0 ) sym = tokens[0].trim(); if ( tokens.size() > 1 ) chb = tokens[1].trim(); // now separate the parts of the Hall symbol tokens = sym.split(" \t"); // first part: lattice and inversion inv = lat = ' '; token = tokens[0]; for ( j = 0; j < token.length(); j++ ) { c = toupper( token[j] ); if ( c == '-' ) inv = c; else lat = c; } // next 1-3 parts: generating matrices int nmat = tokens.size()-1; std::vector invop(nmat,' '), order(nmat,' '), screw(nmat,' '), axis1(nmat,' '), axis2(nmat,' '); std::vector trans(nmat); for ( i = 0; i < nmat; i++ ) { token = tokens[i+1]; for ( j = 0; j < token.length(); j++ ) { c = tolower( token[j] ); if ( c == '-' ) invop[i] = c; else if ( c >= '1' && c <= '6' ) if ( order[i] == ' ' ) order[i] = c; else screw[i] = c; else if ( c >= 'x' && c <= 'z' ) axis1[i] = c; else if ( c >= '"' && c <= '*' ) axis2[i] = c; else if ( c >= 'a' && c <= 'w' ) trans[i] += c; } } // now interpret all the default conventions // default first axis to z if ( nmat >= 1 ) { if ( axis1[0] == ' ' ) axis1[0] = 'z'; } // default second axis on basis of first if ( nmat >= 2 ) { if ( axis1[1] == ' ' ) { if ( order[1] == '2' ) { if ( order[0] == '2' || order[0] == '4' ) { if ( axis2[1] == ' ' ) axis1[1] = 'x'; } else if ( order[0] == '3' || order[0] == '6' ) { axis1[1] = axis1[0]; if ( axis2[1] == ' ' ) axis2[1] = '\''; } } else if ( order[1] == '3' ) { if ( order[0] == '2' || order[0] == '4' ) { if ( axis2[1] == ' ' ) axis2[1] = '*'; } } } } // default third axis (not much choice here) if ( nmat >= 3 ) { if ( axis1[2] == ' ' ) { if ( order[2] == '3' ) { if ( axis2[2] == ' ' ) axis2[2] = '*'; } } } // now check we have everything for ( i = 0; i < nmat; i++ ) { // add fake z axes for non-axis ops if ( axis1[i] == ' ' ) { if ( order[i] == '1' ) axis1[i] = 'z'; // fake axis if ( axis2[i] != ' ' ) axis1[i] = 'z'; // fake axis } // error messages if ( axis1[i] == ' ' ) Message::message( Message_fatal("Spacegroup: Missing x/y/z in Hall symb:"+tokens[i+1]) ); if ( order[i] == ' ' ) Message::message( Message_fatal("Spacegroup: Missing order in Hall symb:"+tokens[i+1]) ); } // add identity and inversion ops.clear(); ops.push_back( Symop_code::identity() ); if ( inv == '-' ) ops.push_back(Symop_code(Symop(RTop<>(mat_inv)))); // now make the generator matrices Mat33<> mat, matperm; Vec3<> vec; for ( i = 0; i < nmat; i++ ) { // make matrix part mat = mat_i; if ( order[i] == '2' && axis2[i] == ' ' ) mat = mat_2z; if ( order[i] == '2' && axis2[i] == '\'') mat = mat_2q; if ( order[i] == '2' && axis2[i] == '"' ) mat = mat_2qq; if ( order[i] == '3' && axis2[i] == ' ' ) mat = mat_3z; if ( order[i] == '3' && axis2[i] == '*' ) mat = mat_3abc; if ( order[i] == '4' && axis2[i] == ' ' ) mat = mat_4z; if ( order[i] == '6' && axis2[i] == ' ' ) mat = mat_6z; // inverse (improper) if ( invop[i] == '-' ) mat = mat_inv * mat; // axis permutation if ( axis1[i] == 'x' ) j = 0; else if ( axis1[i] == 'y' ) j = 1; else j = 2; for ( k = 0; k < 3; k++ ) for ( l = 0; l < 3; l++ ) matperm( k, l ) = mat( (k+2-j)%3, (l+2-j)%3 ); // make translation part vec = vec_0; for ( k = 0; k < trans[i].length(); k++ ) { if ( trans[i][k] == 'a' ) vec = vec + vec_a; else if ( trans[i][k] == 'b' ) vec = vec + vec_b; else if ( trans[i][k] == 'c' ) vec = vec + vec_c; else if ( trans[i][k] == 'n' ) vec = vec + vec_n; else if ( trans[i][k] == 'u' ) vec = vec + vec_u; else if ( trans[i][k] == 'v' ) vec = vec + vec_v; else if ( trans[i][k] == 'w' ) vec = vec + vec_w; else if ( trans[i][k] == 'd' ) vec = vec + vec_d; } // screw translation if ( screw[i] != ' ' ) vec[j] += ftype( screw[i] - '0' ) / ftype( order[i] - '0' ); // store the matrix ops.push_back( Symop_code( Symop( RTop<>( matperm, vec ) ) ) ); } // add lattice centering if (lat=='A') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_A)))); if (lat=='B') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_B)))); if (lat=='C') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_C)))); if (lat=='I') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_I)))); if (lat=='R') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_R)))); if (lat=='S') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_S)))); if (lat=='T') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_T)))); if (lat=='H') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_H)))); if (lat=='Q') ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_S)))); if (lat=='F') { ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_F1)))); ops.push_back(Symop_code(Symop(RTop<>(mat_i,vec_F2)))); } // apply the change of basis operator RTop_frac cbop( RTop_frac::identity() ); if ( chb.find( ',' ) != String::npos ) { cbop = RTop_frac( chb ); } else { std::vector t = chb.split(" "); for ( i = 0; i < Util::min( int(t.size()), 3 ); i++ ) cbop.trn()[i] = ftype( t[i].i() ) / 12.0; } RTop_frac cbopi( cbop.inverse() ); for ( i = 0; i < ops.size(); i++ ) ops[i] = Symop_code( Symop( cbop*ops[i].symop()*cbopi ) ); } void Spgr_descr::Symop_codes::init_symops( const String& symb ) { Symop_codes& ops = (*this); std::vector symops = symb.split(";"); for ( int i = 0; i < symops.size(); i++ ) ops.push_back( Symop_code( Symop( RTop_frac( symops[i] ) ) ) ); } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::expand() const { int i, j, l, size; Symop_code k; const Symop_codes& generators = (*this); Symop_codes ops; ops.push_back( Symop_code::identity() ); // identity is compulsory // generate all the symops do { size = ops.size(); for ( i = 0; i < generators.size(); i++ ) if ( generators[i] != Symop_code::identity() ) { for ( j = 0; j < size; j++ ) { k = Symop_code( Isymop( generators[i].isymop() * ops[j].isymop() ) ); for ( l = 0; l < ops.size(); l++ ) if ( ops[l] == k ) break; if ( l == ops.size() ) ops.push_back( k ); } } } while ( ops.size() > size ); return ops; } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::primitive_noninversion_ops() const { Symop_codes pops = primitive_ops(); if ( inversion_ops().size() > 1 ) { Symop_codes nops; for ( int i = 0; i < pops.size(); i++ ) if ( pops[i].symop().rot().det() > 0.0 ) nops.push_back( pops[i] ); pops = nops; } return pops; } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::inversion_ops() const { const Symop_codes& ops = (*this); Symop_codes pops; Symop_code invop = Symop_code( Symop( RTop<>( data::mat_inv ) ) ); pops.push_back( Symop_code::identity() ); int i; for ( i = 0; i < ops.size(); i++ ) if ( ops[i].code_rot() == invop ) { pops.push_back( ops[i] ); break; } return pops; } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::primitive_ops() const { const Symop_codes& ops = (*this); Symop_codes pops; int i, j; pops.push_back( Symop_code::identity() ); for ( i = 0; i < ops.size(); i++ ) { for ( j = 0; j < pops.size(); j++ ) if ( ops[i].code_rot() == pops[j].code_rot() ) break; if ( j == pops.size() ) pops.push_back( ops[i] ); } return pops; } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::centering_ops() const { const Symop_codes& ops = (*this); Symop_codes cops; for ( int i = 0; i < ops.size(); i++ ) if ( ops[i].code_rot() == Symop_code::identity() ) cops.push_back( ops[i] ); return cops; } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::laue_ops() const { const Symop_codes& ops = (*this); Symop_codes lops; lops.push_back( Symop_code( Symop( RTop<>( data::mat_inv ) ) ) ); for ( int i = 0; i < ops.size(); i++ ) lops.push_back( ops[i].code_rot() ); return lops.expand(); } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::pgrp_ops() const { const Symop_codes& ops = (*this); Symop_codes lops; for ( int i = 0; i < ops.size(); i++ ) lops.push_back( ops[i].code_rot() ); return lops.expand(); } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::patterson_ops() const { const Symop_codes& ops = (*this); Symop_codes lops; lops.push_back( Symop_code( Symop( RTop<>( data::mat_inv ) ) ) ); for ( int i = 0; i < ops.size(); i++ ) if ( ops[i].code_rot() == Symop_code::identity() ) lops.push_back( ops[i] ); else lops.push_back( ops[i].code_rot() ); return lops.expand(); } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::generator_ops() const { Symop_codes ops = expand(); std::sort( ops.begin(), ops.end() ); Symop_codes cens = ops.centering_ops(); Symop_codes prms = ops.primitive_ops(); Symop_codes gens; Symop_codes gend = gens.expand(); // first make the centering generators for ( int i = 1; i < cens.size(); i++ ) { for ( int j = 0; j < gend.size(); j++ ) if ( cens[i] == gend[j] ) goto skip1; gens.push_back( cens[i] ); gend = gens.expand(); if ( gend.size() == cens.size() ) break; // optional optimisation skip1:; } int ncen = gens.size(); // now add the rest of the generators for ( int i = 1; i < prms.size(); i++ ) { for ( int j = 0; j < gend.size(); j++ ) if ( prms[i] == gend[j] ) goto skip2; gens.push_back( prms[i] ); gend = gens.expand(); if ( gend.size() == ops.size() ) break; // optional optimisation skip2:; } back: // finally remove any redundent ops for ( int i = ncen; i < gens.size(); i++ ) { Symop_codes genp = gens; genp.erase( genp.begin() + i ); if ( genp.expand().size() == ops.size() ) { gens = genp; goto back; } } return gens; // return result } Spgr_descr::Symop_codes Spgr_descr::Symop_codes::product( const Symop_codes& ops2 ) const { Symop_codes ops1 = (*this); // copy first list, implying identity int i, j, n1, n2; n1 = ops1.size(); n2 = ops2.size(); for ( j = 0; j < n2; j++ ) if ( ops2[j] != Symop_code::identity() ) // skip identity, if present for ( i = 0; i < n1; i++ ) ops1.push_back(Symop_code(Isymop(ops1[i].isymop()*ops2[j].isymop()))); return ops1; } unsigned int Spgr_descr::Symop_codes::hash() const { Symop_codes data = expand(); std::sort( data.begin(), data.end() ); unsigned int polynomial = 0x04c11db7; unsigned int remainder = 0xffffffff; unsigned int datum; for ( int word = 0; word < data.size(); word++ ) { datum = data[word]; remainder ^= datum; for ( int bit = 0; bit < 32; bit++ ) { if ( remainder & 0x80000000 ) remainder = (remainder << 1) ^ polynomial; else remainder = (remainder << 1); } } return remainder; } // Spacegroup desciption object char Spgr_descr::pref_12 = '1'; char Spgr_descr::pref_hr = 'H'; /*! Construct a null description spacegroup. The result is initialised to an invalid spacegroup code. */ Spgr_descr::Spgr_descr() { hash_ = 0; } /*! Construct a spacegroup description from a text description, i.e. a symbol or operators. This may be one of the following: - Hall symbol, e.g. " P 2ac 2ab" - H-M symbol, e.g. "P 21 21 21" - Number, e.g. "19" - List of symmetry operators separated by semicolons, e.g. "x,y,z;-x+1/2,-y,z+1/2;x+1/2,-y+1/2,-z;-x,y+1/2,-z+1/2" It is best to specify the type of symbol being used, however if this parameter is omitted a guess will be made. Unfortunately, Hall and H-M symbols may be ambiguous. Any ambiguity may be removed by appending parentheses "()" to the end of the Hall symbol, otherwise the symbol will be interpreted as an H-M symbol, and a Hall symbol if that fails. H-M symbols and spacegroup numbers may correspond to 2 different entries in international tables. The choice between 2 origin settings or hexagonal/rhomohedral settings is made using the set_preferred() method. \param name The spacegroup symbol or operators. \param type The type of symbol: Spacegroup::Symops, Spacegroup::Hall, Spacegroup::HM, Spacegroup::XHM, Spacegroup::Number */ Spgr_descr::Spgr_descr( const String& symb, TYPE type ) { using clipper::data::sgdata; String symbx = symb.trim(); // try and guess symbol type (don't do this!) if ( type == Unknown ) { if ( symbx.find_first_of( "()" ) != String::npos ) type = Hall; else if ( symbx.find_first_of( ":" ) != String::npos ) type = XHM; else if ( symbx.find_first_of( "," ) != String::npos ) type = Symops; else if ( symbx.find_first_of( "ABCFHIPRSTQ" ) == String::npos ) type = Number; // otherwise still unknown: try HM then Hall. } // now make the ops int i; Symop_codes ops; if ( type == Symops ) { ops.init_symops( symbx ); } else if ( type == Hall ) { ops.init_hall( symbx ); } else if ( type == XHM ) { char ext = ' '; size_t c = symbx.find_first_of( ":" ); if ( c != String::npos ) { if ( c+1 < symbx.length() ) ext = symbx[c+1]; symbx = symbx.substr(0,c); symbx = symbx.trim(); } for ( i = 0; i < data::sgdata_size; i++ ) if ( symbx == String( sgdata[i].hm ) && sgdata[i].ext == ext ) break; if ( i == data::sgdata_size ) Message::message( Message_fatal( "Spgr_descr: No such HM symbol" ) ); ops.init_hall( String( sgdata[i].hall ) ); } else if ( type == HM ) { for ( i = 0; i < data::sgdata_size; i++ ) if ( symbx == String( sgdata[i].hm ) && ( sgdata[i].ext == pref_12 || sgdata[i].ext == pref_hr || sgdata[i].ext == ' ' ) ) break; if ( i == data::sgdata_size ) Message::message( Message_fatal( "Spgr_descr: No such HM symbol" ) ); ops.init_hall( String( sgdata[i].hall ) ); } else if ( type == Number ) { int num = symbx.i(); for ( i = 0; i < data::sgdata_size; i++ ) if ( num == sgdata[i].num && ( sgdata[i].ext == pref_12 || sgdata[i].ext == pref_hr || sgdata[i].ext == ' ' ) ) break; if ( i == data::sgdata_size ) Message::message( Message_fatal( "Spgr_descr: No such SG number" ) ); ops.init_hall( String( sgdata[i].hall ) ); } else { for ( i = 0; i < data::sgdata_size; i++ ) // try H-M then Hall. if ( symbx == String( sgdata[i].hm ) && ( sgdata[i].ext == pref_12 || sgdata[i].ext == pref_hr || sgdata[i].ext == ' ' ) ) break; if ( i != data::sgdata_size ) ops.init_hall( String( sgdata[i].hall ) ); else ops.init_hall( symbx ); } // store the hash and generators hash_ = ops.hash(); generators_ = ops.generator_ops(); } /*! See previous constuctor. \param num The spacegroup number. */ Spgr_descr::Spgr_descr( const int& num ) { using data::sgdata; Symop_codes ops; int i; for ( i = 0; i < data::sgdata_size; i++ ) if ( num == sgdata[i].num && ( sgdata[i].ext == pref_12 || sgdata[i].ext == pref_hr || sgdata[i].ext == ' ' ) ) break; if ( i == data::sgdata_size ) Message::message( Message_fatal( "Spgr_descr: No such SG number" ) ); ops.init_hall( String( sgdata[i].hall ) ); ops = ops.expand(); // store the hash and generators hash_ = ops.hash(); generators_ = ops.generator_ops(); } /*! This is not normally used, except in conjunction with Spgr_desc::generator_ops() to derive one group from another. */ Spgr_descr::Spgr_descr( const Symop_codes& ops ) { // store the hash and generators hash_ = ops.hash(); generators_ = ops.generator_ops(); } /*! The spacegroup number is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve. \return The spacegroup number, or 0 if unavailable. */ int Spgr_descr::spacegroup_number() const { for ( int i = 0; i < data::sgdata_size; i++ ) if ( data::sgdata[i].sghash == hash_ ) return data::sgdata[i].num; return 0; } /*! The Hall symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve. \return The Hall symbol, or "Unknown" if unavailable. */ String Spgr_descr::symbol_hall() const { for ( int i = 0; i < data::sgdata_size; i++ ) if ( data::sgdata[i].sghash == hash_ ) return String(data::sgdata[i].hall); return "Unknown"; } /*! The H-M symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve. \return The H-M symbol, or "Unknown" if unavailable. */ String Spgr_descr::symbol_hm() const { for ( int i = 0; i < data::sgdata_size; i++ ) if ( data::sgdata[i].sghash == hash_ ) return String(data::sgdata[i].hm); return "Unknown"; } /*! The extended H-M symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve. \return The extended H-M symbol, or "Unknown" if unavailable. */ String Spgr_descr::symbol_xhm() const { for ( int i = 0; i < data::sgdata_size; i++ ) if ( data::sgdata[i].sghash == hash_ ) { String xhm( data::sgdata[i].hm ); if ( data::sgdata[i].ext != ' ' ) xhm = xhm + " :" + data::sgdata[i].ext; return xhm; } return "Unknown"; } /*! The extension H-M symbol is only available if the spacegroup exists in the internal table, see Hall & Grosse-Kunstleve. \return The extension H-M symbol, or "" */ String Spgr_descr::symbol_hm_ext() const { String ext = ""; for ( int i = 0; i < data::sgdata_size; i++ ) if ( data::sgdata[i].sghash == hash_ ) if ( data::sgdata[i].ext != ' ' ) return ext + data::sgdata[i].ext; return ext; } /*! Sets the preferred origin or setting for initialising all Spgr_descr objects using H-M symbols or Spacegroup numbers. cctbx uses origin choice '1' by default, CCP4 uses '2'. Both packages use 'H' in preference to 'R'. Preferred values are stored for both. Defaults are '1' and 'H'. CCP4 users may wish to add the following before using H-M codes or numbers. \code Spgr_descr::set_preferred('2'); \endcode \param c Either '1' or '2', 'H' or 'R'. */ void Spgr_descr::set_preferred( const char& c ) { if ( c == '1' || c == '2' ) pref_12 = c; if ( c == 'H' || c == 'R' ) pref_hr = c; } // Spacegroup cache object Mutex Spgr_cacheobj::mutex = Mutex(); struct Compare_grid{ bool operator() ( const Vec3<>& c1, const Vec3<>& c2 ) const { return (c1[0]*c1[1]*c1[2]+0.001*c1[1]+0.00001*c1[0]) <= (c2[0]*c2[1]*c2[ 2]+0.001*c2[1]+0.00001*c2[0]); } }; bool reci_asu( const Spgr_descr::Symop_codes& ops, data::ASUfn asufn ) { HKL hkl, equ; int i; // make integerised symops std::vector symops( ops.size() ); for ( i = 0; i < ops.size(); i++ ) symops[i] = ops[i].isymop(); // now test asu for uniqueness and completeness for ( hkl.h() = -2; hkl.h() <= 2; hkl.h()++ ) for ( hkl.k() = -2; hkl.k() <= 2; hkl.k()++ ) for ( hkl.l() = -2; hkl.l() <= 2; hkl.l()++ ) { if ( asufn( hkl.h(), hkl.k(), hkl.l() ) ) { for ( i = 0; i < symops.size(); i++ ) { equ = hkl.transform( symops[i] ); if ( equ != hkl && asufn(equ.h(),equ.k(),equ.l()) ) break; equ = -equ; if ( equ != hkl && asufn(equ.h(),equ.k(),equ.l()) ) break; } if ( i != symops.size() ) return false; } else { for ( i = 0; i < symops.size(); i++ ) { equ = hkl.transform( symops[i] ); if ( asufn(equ.h(),equ.k(),equ.l()) ) break; equ = -equ; if ( asufn(equ.h(),equ.k(),equ.l()) ) break; } if ( i == symops.size() ) return false; } } return true; } Vec3<> real_asu( const Spgr_descr::Symop_codes& ops ) { int i, j, sym, nasu; // make integerised symops std::vector symops( ops.size() ); for ( i = 0; i < ops.size(); i++ ) symops[i] = ops[i].isymop(); // classify each grid point by a unique 'ASU number' Coord_grid c; Grid_sampling cgrid(24,24,24); int symmap[13824], tstmap[13824]; for ( i = 0; i < cgrid.size(); i++ ) symmap[i] = -1; nasu = 0; for ( c = Coord_grid(0,0,0); !c.last(cgrid); c.next(cgrid) ) { i = c.index(cgrid); if ( symmap[i] == -1 ) { for ( sym = 0; sym < symops.size(); sym++ ) symmap[ c.transform(symops[sym]).unit(cgrid).index(cgrid) ] = nasu; nasu++; } } // identify trigonal/hexagonal groups bool trighex = false; for ( sym = 0; sym < symops.size(); sym++ ) for ( i = 0; i < 3; i++ ) { int c = 0, r = 0; // trigonal if any row/col adds to 2 for ( j = 0; j < 3; j++ ) { c += abs( symops[sym].rot()(i,j) ); r += abs( symops[sym].rot()(j,i) ); trighex = trighex || ( c == 2 ) || ( r == 2 ); } } // now set search ASU search grid, dependent on symmetry std::vector gridlim; const ftype d = 0.0001; if ( trighex ) { ftype lim[] = { 1./12-d, 1./6-d, 1./6+d, 1./3-d, 1./3+d, 1./2-d, 1./2+d, 2./3+d, 1.-d }; gridlim = std::vector( &lim[0], &lim[ sizeof(lim)/sizeof(ftype) ] ); } else { ftype lim[] = { 1./8+d, 1./4-d, 1./4+d, 1./2-d, 1./2+d, 1.-d }; gridlim = std::vector( &lim[0], &lim[ sizeof(lim)/sizeof(ftype) ] ); } // make a sorted list of grids std::vector > grids; for ( int gui = 0; gui < gridlim.size(); gui++ ) for ( int gvi = 0; gvi < gridlim.size(); gvi++ ) for ( int gwi = 0; gwi < gridlim.size(); gwi++ ) grids.push_back( Vec3<>(gridlim[gui],gridlim[gvi],gridlim[gwi]) ); std::sort( grids.begin(), grids.end(), Compare_grid() ); // now find smallest viable grid for ( j = 0; j < grids.size(); j++ ) { Grid mgrid = Grid( Util::intc(grids[j][0]*cgrid.nu()), Util::intc(grids[j][1]*cgrid.nv()), Util::intc(grids[j][2]*cgrid.nw()) ); if ( mgrid.size() >= nasu ) { // is grid big enough to be ASU? for ( i = 0; i < nasu; i++ ) tstmap[i] = 0; // if so, check for all pts for ( c = Coord_grid(0,0,0); !c.last(mgrid); c.next(mgrid) ) tstmap[ symmap[ c.index(cgrid) ] ] = 1; for ( i = 0; i < nasu; i++ ) if ( tstmap[i] == 0 ) break; if ( i == nasu ) break; // found a full asu, so we're done } } return grids[j]; } Spgr_cacheobj::Spgr_cacheobj( const Key& spgr_cachekey ) { spgr_cachekey_ = spgr_cachekey; // tidy the ops Spgr_descr::Symop_codes ops = spgr_cachekey.generator_ops().expand(); std::sort( ops.begin(), ops.end() ); Spgr_descr::Symop_codes pops = ops.primitive_noninversion_ops(); Spgr_descr::Symop_codes iops = ops.inversion_ops(); Spgr_descr::Symop_codes cops = ops.centering_ops(); std::sort( pops.begin(), pops.end() ); std::sort( iops.begin(), iops.end() ); std::sort( cops.begin(), cops.end() ); ops = pops; ops = ops.product( iops ); ops = ops.product( cops ); nsym = ops.size(); nsymn = pops.size(); nsymi = iops.size(); nsymc = cops.size(); nsymp = nsymn*nsymi; // consistency check (redundent) if ( ops.hash() != spgr_cachekey.hash() ) Message::message( Message_fatal( "Spgr_cacheobj: symops fail" ) ); // Laue group unsigned int lghash = ops.laue_ops().hash(); // first guess from the hash for ( lgrp = 0; lgrp < data::lgdata_size; lgrp++ ) if ( data::lgdata[lgrp].lghash == lghash ) break; if ( lgrp == data::lgdata_size ) lgrp = 0; // if that fails, try all the ASU functions if ( !reci_asu( pops, data::lgdata[lgrp].asufn ) ) { std::ostringstream s; s << "Spacegroup_registry: ASU warning, LGhash=0x"; s.width( 8 ); s.fill( '0' ); s.flags( s.hex | s.right ); s << lghash; Message::message( Message_warn( s.str() ) ); for ( lgrp = 0; lgrp < data::lgdata_size; lgrp++ ) if ( reci_asu( pops, data::lgdata[lgrp].asufn ) ) break; if ( lgrp == data::lgdata_size ) Message::message( Message_fatal( "Spacegroup_registry: ASU fail" ) ); } // real ASU asu_min_ = Vec3<>( -0.0001, -0.0001, -0.0001 ); asu_max_ = real_asu( ops ); // now make real symop lists for ( int i = 0; i < ops.size(); i++ ) { symops.push_back( ops[i].symop() ); isymops.push_back( ops[i].isymop() ); } } bool Spgr_cacheobj::matches( const Key& spgr_cachekey ) const { return spgr_cachekey_.hash() == spgr_cachekey.hash(); } String Spgr_cacheobj::format() const { return spgr_cachekey_.symbol_hall(); } // spacegroup object /*! Construct null or P1 spacegroup. This is faster than the normal constructor. \param type Spacegroup::Null or Spacegroup::P1 */ Spacegroup::Spacegroup( TYPE type ) { if ( type == P1 ) init( Spgr_descr( "x,y,z", Spgr_descr::Symops ) ); } /*! Construct a spacegroup and initialise with a spacegroup description. \param spgr_descr The spacegroup description. */ Spacegroup::Spacegroup( const Spgr_descr& spgr_descr ) { init( spgr_descr ); } /*! Initialise the spacegroup. \param spgr_descr The spacegroup description. */ void Spacegroup::init( const Spgr_descr& spgr_descr ) { // init spgr descr hash_ = spgr_descr.hash(); generators_ = spgr_descr.generator_ops(); // init cache entry cacheref = ClipperInstantiator::instance().spacegroup_cache().cache( spgr_descr ); symops = &(cacheref.data().symops[0]); isymops = &(cacheref.data().isymops[0]); nsym = cacheref.data().nsym; nsymn = cacheref.data().nsymn; nsymi = cacheref.data().nsymi; nsymc = cacheref.data().nsymc; nsymp = cacheref.data().nsymp; asufn = data::lgdata[cacheref.data().lgrp].asufn; } /*! \return true if the object has not been initalised. */ bool Spacegroup::is_null() const { return cacheref.is_null(); } /*! The number of rotational operators parallel to the specified axis is returned. \param axis The axis, A, B or C. \return The order of the axis. */ int Spacegroup::order_of_symmetry_about_axis( const AXIS axis ) const { int n = 0; int a0 = int( axis ); int a1 = (a0+1)%3; int a2 = (a0+2)%3; for ( int i = 0; i < nsymp; i++ ) if ( symops[i].rot().det() > 0.0 ) if ( fabs( symops[i].rot()(a0,a1) ) + fabs( symops[i].rot()(a1,a0) ) + fabs( symops[i].rot()(a0,a2) ) + fabs( symops[i].rot()(a2,a0) ) + fabs( symops[i].rot()(a0,a0) - 1.0 ) < 1.0e-6 ) n++; return n; } /*! The reflection class describes the type of a reflection in a given spacegroup, including centricity, systematic absence, phase restriction, and multiplicity. This is a shortcut to constructing an HKL_class from the spacegroup and HKL. \param hkl The reflection HKL */ HKL_class Spacegroup::hkl_class( const HKL& hkl ) const { return HKL_class( *this, hkl ); } /*! The reciprocal ASU is chosen from one of 47 optimised functions. \param hkl The HKL to test. \return true if the HKL is in the ASU. */ bool Spacegroup::recip_asu( const HKL& hkl ) const { return asufn( hkl.h(), hkl.k(), hkl.l() ); } int Spacegroup::product_op( const int& s1, int& s2 ) const { Symop mat( symops[s1] * symops[s2] ); for ( int s3 = 0; s3 < nsym; s3++ ) if ( mat.equals( symops[s3], 0.001 ) ) return s3; Message::message( Message_fatal("Spacegroup: Internal spacegroup error - missing product") ); return -1; } int Spacegroup::inverse_op( const int& s1 ) const { for ( int s2 = 0; s2 < nsym; s2++ ) if ( symops[0].equals( symops[s1] * symops[s2], 0.001 ) ) return s2; Message::message( Message_fatal("Spacegroup: Internal spacegroup error - missing inverse") ); return -1; } /*! The map ASU is an oblong which contains at least one assymetric unit. It is guaranteed to be contained withing the unit box. The lower limit is always 0,0,0. \return Fractional coordinate of the upper bound of the ASU. */ Coord_frac Spacegroup::asu_max() const { return Coord_frac( cacheref.data().asu_max_ ); } /*! The map ASU is an oblong which contains at least one assymetric unit. It is guaranteed to be contained withing the unit box. The lower limit is always 0,0,0. \return Fractional coordinate of the lower bound of the ASU. */ Coord_frac Spacegroup::asu_min() const { return Coord_frac( cacheref.data().asu_min_ ); } /*! Test if hand-change is possible. \return true if a change of hand preserves the spacegroup. */ bool Spacegroup::invariant_under_change_of_hand() const { for ( int k=0; k { public: //! initialise from Hall symbol void init_hall( const String& symb ); //! initialise from symops void init_symops( const String& symb ); //! expand (incomplete) list of symops Symop_codes expand() const; //! return primitive non-inversion ops (by computation) Symop_codes primitive_noninversion_ops() const; //! return inversion ops (by computation) Symop_codes inversion_ops() const; //! return primitive incl inversion ops (by computation) Symop_codes primitive_ops() const; //! return lattice centering ops (by computation) Symop_codes centering_ops() const; //! return Laue ops Symop_codes laue_ops() const; //! return point group ops Symop_codes pgrp_ops() const; //! return Patterson ops Symop_codes patterson_ops() const; //! return minimal list of generator ops Symop_codes generator_ops() const; //! return product of this (expanded) list by another (expanded) list Symop_codes product( const Symop_codes& ops2 ) const; //! return hash code of symop list unsigned int hash() const; }; //! constructor: from symop list. explicit Spgr_descr( const Symop_codes& ops ); //! return the generators for the spacegroup const Symop_codes& generator_ops() const { return generators_; } //! return the hash code for the spacegroup \internal const unsigned int& hash() const { return hash_; } protected: unsigned int hash_; //!< hash code of spacegroup Symop_codes generators_; //!< codes for symop generators static char pref_12, pref_hr; //!< preferred origin and hex/romb symbols }; // ObjectCache data type class Spgr_cacheobj { public: typedef Spgr_descr Key; Spgr_cacheobj( const Key& spgr_cachekey ); //!< construct entry bool matches( const Key& spgr_cachekey ) const; //!< compare entry String format() const; //!< string description // data Key spgr_cachekey_; //!< spacegroup cachekey int nsym, nsymn, nsymi, nsymc, nsymp; //!< number of syms: total, primitive int lgrp; //!< Laue group number std::vector symops; //!< symmetry operators std::vector isymops; //!< symmetry operators Vec3<> asu_min_, asu_max_; //!< real space ASU static Mutex mutex; //!< thread safety }; //! Spacegroup object /*! The spacegroup object is a full description of a spacegroup, including all the most regularly used information in an efficient form. It may be initialised from a clipper::Spgr_descr. This object. For more details of spacegroup symbols, see Sydney R. Hall & Ralf W. Grosse-Kunstleve 'Concise Space-Group Symbols', http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html */ class Spacegroup : public Spgr_descr { public: //! enumeration for fast construction of Null or P1 spacegroup enum TYPE { Null, P1 }; //! enumeration for cell axes enum AXIS { A=0, B=1, C=2 }; //! null constructor Spacegroup() {}; //! constructor: fast constructor for Null or P1 spacegroup explicit Spacegroup( TYPE type ); //! constructor: from spacegroup description explicit Spacegroup( const Spgr_descr& spgr_descr ); //! initialiser: from spacegroup description void init( const Spgr_descr& spgr_descr ); //! test if object has been initialised bool is_null() const; // methods //! get spacegroup description inline const Spgr_descr& descr() const { return (*this); } //! get number of symops inline const int& num_symops() const { return nsym; } //! get number of primitive symops (identical to num_primitive_symops()) inline const int& num_primops() const { return num_primitive_symops(); } //! get number of primitive symops (inc identity and inversion) inline const int& num_primitive_symops() const { return nsymp; } //! get number of centering symops (inc identity) inline const int& num_centering_symops() const { return nsymc; } //! get number of inversion symops (inc identity) inline const int& num_inversion_symops() const { return nsymi; } //! get number of primitive non-inversion symops (inc identity) inline const int& num_primitive_noninversion_symops() const { return nsymn;} //! get n'th symop inline const Symop& symop( const int& sym_no ) const { return symops[sym_no]; } //! get n'th primitive symop (identical to symop(sym_no)) inline const Symop& primitive_symop( const int& sym_no ) const { return symops[sym_no]; } //! get n'th inversion symop (0...1 max) inline const Symop& inversion_symop( const int& sym_no ) const { return symops[nsymn*sym_no]; } //! get n'th centering symop (0...3 max) inline const Symop& centering_symop( const int& sym_no ) const { return symops[nsymp*sym_no]; } //! get the order of rotational symmetry about a given axis int order_of_symmetry_about_axis( const AXIS axis ) const; //! get 'class' of reflection: multiplicity, allowed phase, absence HKL_class hkl_class( const HKL& hkl ) const; //! test if hkl is in default reciprocal ASU bool recip_asu( const HKL& hkl ) const; //! get symop number corresponding to the product of two symops int product_op( const int& s1, int& s2 ) const; //! get symop number corresponding to the inverse of a symop int inverse_op( const int& s ) const; //! get map ASU, upper bound Coord_frac asu_max() const; //! get map ASU, lower bound Coord_frac asu_min() const; //! test if change of hand preserves spacegroup bool invariant_under_change_of_hand() const; // inherited functions listed for documentation purposes //-- int spacegroup_number() const; //-- String symbol_hall() const; //-- String symbol_hm() const; //! return the Laue group symbol String symbol_laue() const; //! Return P1 spacegroup static Spacegroup p1() { return Spacegroup( P1 ); } //! Return null spacegroup static Spacegroup null() { return Spacegroup( Null ); } void debug() const; private: ObjectCache::Reference cacheref; //!< object cache reference const Symop* symops; //!< fast access ptr const Isymop* isymops; //!< fast access ptr data::ASUfn asufn; //!< fast access ptr int nsym, nsymn, nsymi, nsymc, nsymp; //!< fast access copies }; } // namespace clipper #endif clipper/clipper/core/spacegroup_data.cpp000644 000765 000000 00000116552 11766652736 020671 0ustar00ccbwheel000000 000000 /* spacegroup_data.cpp: spacegroup data tables */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* Some code coverted from the paper of Hall & Grosse-Kunstleve */ #include "spacegroup_data.h" namespace clipper { namespace data { // ASU fns bool ASU_111( const int& h, const int& k, const int& l ) { return (l>0 || (l==0 && (h>0 || (h==0 && k>=0)))); } bool ASU_112( const int& h, const int& k, const int& l ) { return (l>=0 && (h>0 || (h==0 && k>=0))); } bool ASU_121( const int& h, const int& k, const int& l ) { return (k>=0 && (l>0 || (l==0 && h>=0))); } bool ASU_211( const int& h, const int& k, const int& l ) { return (h>=0 && (k>0 || (k==0 && l>=0))); } bool ASU_21U( const int& h, const int& k, const int& l ) { return (h+k>=0 && (l>0 || (l==0 && h-k>=0))); } bool ASU_21V( const int& h, const int& k, const int& l ) { return (l+h>=0 && (k>0 || (k==0 && l-h>=0))); } bool ASU_21W( const int& h, const int& k, const int& l ) { return (k+l>=0 && (h>0 || (h==0 && k-l>=0))); } bool ASU_21X( const int& h, const int& k, const int& l ) { return (h-k>=0 && (l>0 || (l==0 && h+k>=0))); } bool ASU_21Y( const int& h, const int& k, const int& l ) { return (l-h>=0 && (k>0 || (k==0 && l+h>=0))); } bool ASU_21Z( const int& h, const int& k, const int& l ) { return (k-l>=0 && (h>0 || (h==0 && k+l>=0))); } bool ASU_222( const int& h, const int& k, const int& l ) { return (h>=0 && k>=0 && l>=0); } bool ASU_22U( const int& h, const int& k, const int& l ) { return (h<=k && h>=-k && l>=0); } bool ASU_22V( const int& h, const int& k, const int& l ) { return (l<=h && l>=-h && k>=0); } bool ASU_22W( const int& h, const int& k, const int& l ) { return (k<=l && k>=-l && h>=0); } bool ASU_114( const int& h, const int& k, const int& l ) { return (l>=0 && ((h>=0 && k>0) || (h==0 && k==0))); } bool ASU_141( const int& h, const int& k, const int& l ) { return (k>=0 && ((l>=0 && h>0) || (l==0 && h==0))); } bool ASU_411( const int& h, const int& k, const int& l ) { return (h>=0 && ((k>=0 && l>0) || (k==0 && l==0))); } bool ASU_224( const int& h, const int& k, const int& l ) { return (h>=k && k>=0 && l>=0); } bool ASU_242( const int& h, const int& k, const int& l ) { return (l>=h && h>=0 && k>=0); } bool ASU_422( const int& h, const int& k, const int& l ) { return (k>=l && l>=0 && h>=0); } bool ASU_113( const int& h, const int& k, const int& l ) { return (h>=0 && k>0) || (h==0 && k==0 && l >= 0); } bool ASU_131( const int& h, const int& k, const int& l ) { return (l>=0 && h>0) || (l==0 && h==0 && k >= 0); } bool ASU_311( const int& h, const int& k, const int& l ) { return (k>=0 && l>0) || (k==0 && l==0 && h >= 0); } bool ASU_11T( const int& h, const int& k, const int& l ) { return (h<=0 && k>0) || (h==0 && k==0 && l >= 0); } bool ASU_1T1( const int& h, const int& k, const int& l ) { return (l<=0 && h>0) || (l==0 && h==0 && k >= 0); } bool ASU_T11( const int& h, const int& k, const int& l ) { return (k<=0 && l>0) || (k==0 && l==0 && h >= 0); } bool ASU_31A( const int& h, const int& k, const int& l ) { return (k-l>=0 && l-h>0) || (h==l && k==l && h+k+l>=0); } bool ASU_31B( const int& h, const int& k, const int& l ) { return (k-l>=0 && l+h>0) || (-h==l && k==l && -h+k+l>=0); } bool ASU_31C( const int& h, const int& k, const int& l ) { return (-k-l>=0 && l-h>0) || (h==l && -k==l && h-k+l>=0); } bool ASU_31D( const int& h, const int& k, const int& l ) { return (k+l>=0 && -l-h>0) || (h==-l && k==-l && h+k-l>=0); } bool ASU_223( const int& h, const int& k, const int& l ) { return (h>=k && k>=0 && (k>0 || l>=0)); } bool ASU_232( const int& h, const int& k, const int& l ) { return (l>=h && h>=0 && (h>0 || k>=0)); } bool ASU_322( const int& h, const int& k, const int& l ) { return (k>=l && l>=0 && (l>0 || h>=0)); } bool ASU_32A( const int& h, const int& k, const int& l ) { return (h>=k && k+l>=h+h && (k+l>h+h || h+k+l>=0)); } bool ASU_32B( const int& h, const int& k, const int& l ) { return (-h>=k && k+l>=-h-h && (k+l>-h-h || -h+k+l>=0)); } bool ASU_32C( const int& h, const int& k, const int& l ) { return (h>=-k && -k+l>=h+h && (-k+l>h+h || h-k+l>=0)); } bool ASU_32D( const int& h, const int& k, const int& l ) { return (h>=k && k-l>=h+h && (k-l>h+h || h+k-l>=0)); } bool ASU_32U( const int& h, const int& k, const int& l ) { return (h>=k && k>=0 && (h>k || l>=0)); } bool ASU_32V( const int& h, const int& k, const int& l ) { return (k>=l && l>=0 && (k>l || h>=0)); } bool ASU_32W( const int& h, const int& k, const int& l ) { return (l>=h && h>=0 && (l>h || k>=0)); } bool ASU_32X( const int& h, const int& k, const int& l ) { return (-h>=k && k>=0 && (-h>k || l>=0)); } bool ASU_32Y( const int& h, const int& k, const int& l ) { return (-k>=l && l>=0 && (-k>l || h>=0)); } bool ASU_32Z( const int& h, const int& k, const int& l ) { return (-l>=h && h>=0 && (-l>h || k>=0)); } bool ASU_M3B( const int& h, const int& k, const int& l ) { return (h>=0 && ((l>=h && k>h) || (l==h && k==h))); } bool ASU_M3M( const int& h, const int& k, const int& l ) { return (k>=l && l>=h && h>=0); } // ABCD are 4 dirns for body diagonal, UVWXYZ are 6 dirns for face diagonal LGdata lgdata[] = { { 0x2df60a45, &ASU_111, "-1" }, // -P 1 { 0x9b92779f, &ASU_112, "2/m" }, // -P 2 { 0x068dfeb3, &ASU_121, "2/m" }, // -P 2y { 0xb08d46cf, &ASU_211, "2/m" }, // -P 2x { 0x12339040, &ASU_21U, "2/m" }, // -P 2" { 0x44aa9a14, &ASU_21V, "2/m" }, // -P 2y" { 0x53e4b366, &ASU_21W, "2/m" }, // -P 2x" { 0x4321a07d, &ASU_21X, "2/m" }, // -P 2' { 0x1c1b5411, &ASU_21Y, "2/m" }, // -P 2y' { 0xe34a99ed, &ASU_21Z, "2/m" }, // -P 2x' { 0xe7243bbc, &ASU_222, "mmm" }, // -P 2 2 { 0x885920bf, &ASU_22U, "mmm" }, // -P 2 2" { 0xe980f874, &ASU_22V, "mmm" }, // -P 2 2" (y,z,x) { 0x05c7f86e, &ASU_22W, "mmm" }, // -P 2 2" (z,x,y) { 0xfdd759b5, &ASU_113, "-3" }, // -P 3 { 0xf2769c28, &ASU_131, "-3" }, // -P 3 (y,z,x) { 0xcd4b8428, &ASU_311, "-3" }, // -P 3 (z,x,y) { 0x07fa5ca1, &ASU_11T, "-3" }, // -P 3 (-x,y,z) { 0x0f070468, &ASU_1T1, "-3" }, // -P 3 (y,z,-x) { 0x9bd3dcf4, &ASU_T11, "-3" }, // -P 3 (z,-x,y) { 0xd9a29bac, &ASU_31A, "-3" }, // -P 3* { 0x627a2f8c, &ASU_31B, "-3" }, // -P 3* (-x,y,z) { 0xcfb71d71, &ASU_31C, "-3" }, // -P 3* (x,-y,z) { 0x8a86426e, &ASU_31D, "-3" }, // -P 3* (x,y,-z) { 0xf74c7f83, &ASU_223, "-3m" }, // -P 3 2 { 0x573b981c, &ASU_232, "-3m" }, // -P 3 2 (y,z,x) { 0x1799544d, &ASU_322, "-3m" }, // -P 3 2 (z,x,y) { 0x1c80e47a, &ASU_32A, "-3m" }, // -P 3* 2 { 0xea7284da, &ASU_32B, "-3m" }, // -P 3* 2 (-x,y,z) { 0xb193db73, &ASU_32C, "-3m" }, // -P 3* 2 (x,-y,z) { 0x04fecdf9, &ASU_32D, "-3m" }, // -P 3* 2 (-x,-y,z) { 0xfc3edafb, &ASU_32U, "-3m" }, // -P 3 2" { 0xd60d11a0, &ASU_32V, "-3m" }, // -P 3 2" (z,x,y) { 0xf7d5112f, &ASU_32W, "-3m" }, // -P 3 2" (y,z,x) { 0xfbb8f18b, &ASU_32X, "-3m" }, // -P 3 2" (-x,y,z) { 0x530fcba9, &ASU_32Y, "-3m" }, // -P 3 2" (z,-x,y) { 0xa3d49592, &ASU_32Z, "-3m" }, // -P 3 2" (y,z,-x) { 0x7f473453, &ASU_114, "4/m" }, // -P 4 { 0x081d78e5, &ASU_141, "4/m" }, // -P 4 (y,z,x) { 0x6a9fa6e5, &ASU_411, "4/m" }, // -P 4 (z,x,y) { 0xb8f2113e, &ASU_224, "4/mmm" }, // -P 4 2 { 0xb9ce4369, &ASU_242, "4/mmm" }, // -P 4 2 (y,z,x) { 0xc39787b7, &ASU_422, "4/mmm" }, // -P 4 2 (z,x,y) { 0x32dacfb6, &ASU_114, "6/m" }, // -P 6 { 0xe7987b0c, &ASU_141, "6/m" }, // -P 6 (y,z,x) { 0xb5b69658, &ASU_411, "6/m" }, // -P 6 (z,x,y) { 0xf1fc7952, &ASU_224, "6/mmm" }, // -P 6 2 { 0x386f0ab4, &ASU_242, "6/mmm" }, // -P 6 2 (y,z,x) { 0xcd531b66, &ASU_422, "6/mmm" }, // -P 6 2 (z,x,y) { 0x72e55913, &ASU_M3B, "m-3" }, // -P 2 2 3 { 0x74c407d3, &ASU_M3M, "m-3m" } // -P 4 2 3 }; int lgdata_size = sizeof( lgdata ) / sizeof( lgdata[0] ); // From Hall & Grosse-Kunstleve, 'Concise Space group symbols' SGdata sgdata[] = { {0xc704dd7b,"P 1" ,"P 1" ,' ', 1}, {0x2df60a45,"-P 1" ,"P -1" ,' ', 2}, {0x902cf668,"P 2y" ,"P 1 2 1" ,' ', 3}, {0x90a34743,"P 2" ,"P 1 1 2" ,' ', 3}, {0x9b02bfbf,"P 2x" ,"P 2 1 1" ,' ', 3}, {0xda168154,"P 2yb" ,"P 1 21 1" ,' ', 4}, {0x7851c0d1,"P 2c" ,"P 1 1 21" ,' ', 4}, {0xae0e24db,"P 2xa" ,"P 21 1 1" ,' ', 4}, {0xdeb5173b,"C 2y" ,"C 1 2 1" ,' ', 5}, {0x1e4dbca6,"A 2y" ,"A 1 2 1" ,' ', 5}, {0x6042abb6,"I 2y" ,"I 1 2 1" ,' ', 5}, {0x2a55a450,"A 2" ,"A 1 1 2" ,' ', 5}, {0x458c0b8c,"B 2" ,"B 1 1 2" ,' ', 5}, {0x545ab340,"I 2" ,"I 1 1 2" ,' ', 5}, {0xc4ef9a2d,"B 2x" ,"B 2 1 1" ,' ', 5}, {0x6bce9e6c,"C 2x" ,"C 2 1 1" ,' ', 5}, {0xd53922e1,"I 2x" ,"I 2 1 1" ,' ', 5}, {0x93121e4d,"P -2y" ,"P 1 m 1" ,' ', 6}, {0x939daf66,"P -2" ,"P 1 1 m" ,' ', 6}, {0x6dd7504b,"P -2x" ,"P m 1 1" ,' ', 6}, {0x7be099df,"P -2yc" ,"P 1 c 1" ,' ', 7}, {0x4eec02bb,"P -2yac" ,"P 1 n 1" ,' ', 7}, {0xa61e8529,"P -2ya" ,"P 1 a 1" ,' ', 7}, {0xa6913402,"P -2a" ,"P 1 1 a" ,' ', 7}, {0xecab433e,"P -2ab" ,"P 1 1 n" ,' ', 7}, {0xd9a7d85a,"P -2b" ,"P 1 1 b" ,' ', 7}, {0x27ed2777,"P -2xb" ,"P b 1 1" ,' ', 7}, {0x2ac91f43,"P -2xbc" ,"P n 1 1" ,' ', 7}, {0x8525d7d9,"P -2xc" ,"P c 1 1" ,' ', 7}, {0x77b286e1,"C -2y" ,"C 1 m 1" ,' ', 8}, {0xb74a2d7c,"A -2y" ,"A 1 m 1" ,' ', 8}, {0xc9453a6c,"I -2y" ,"I 1 m 1" ,' ', 8}, {0x8352358a,"A -2" ,"A 1 1 m" ,' ', 8}, {0xec8b9a56,"B -2" ,"B 1 1 m" ,' ', 8}, {0xfd5d229a,"I -2" ,"I 1 1 m" ,' ', 8}, {0xddc257bb,"B -2x" ,"B m 1 1" ,' ', 8}, {0x72e353fa,"C -2x" ,"C m 1 1" ,' ', 8}, {0xcc14ef77,"I -2x" ,"I m 1 1" ,' ', 8}, {0x38ef08aa,"C -2yc" ,"C 1 c 1" ,' ', 9}, {0x54faf6d0,"A -2yac" ,"A 1 n 1" ,' ', 9}, {0x9d54258d,"I -2ya" ,"I 1 a 1" ,' ', 9}, {0xe35b329d,"A -2ya" ,"A 1 a 1" ,' ', 9}, {0x6cfe174b,"C -2ybc" ,"C 1 n 1" ,' ', 9}, {0x2af5e1c0,"I -2yc" ,"I 1 c 1" ,' ', 9}, {0xd7432a6b,"A -2a" ,"A 1 1 a" ,' ', 9}, {0x0f3b41fa,"B -2bc" ,"B 1 1 n" ,' ', 9}, {0x4afce6d7,"I -2b" ,"I 1 1 b" ,' ', 9}, {0x5b2a5e1b,"B -2b" ,"B 1 1 b" ,' ', 9}, {0x60e2ee26,"A -2ac" ,"A 1 1 n" ,' ', 9}, {0xa94c3d7b,"I -2a" ,"I 1 1 a" ,' ', 9}, {0x6a6393f6,"B -2xb" ,"B b 1 1" ,' ', 9}, {0x69afc250,"C -2xbc" ,"C n 1 1" ,' ', 9}, {0x2fa434db,"I -2xc" ,"I c 1 1" ,' ', 9}, {0x3dbeddb1,"C -2xc" ,"C c 1 1" ,' ', 9}, {0x3e728c17,"B -2xbc" ,"B n 1 1" ,' ', 9}, {0x7bb52b3a,"I -2xb" ,"I b 1 1" ,' ', 9}, {0x068dfeb3,"-P 2y" ,"P 1 2/m 1" ,' ', 10}, {0x9b92779f,"-P 2" ,"P 1 1 2/m" ,' ', 10}, {0xb08d46cf,"-P 2x" ,"P 2/m 1 1" ,' ', 10}, {0x54fa8558,"-P 2yb" ,"P 1 21/m 1",' ', 11}, {0x31194672,"-P 2c" ,"P 1 1 21/m",' ', 11}, {0xce8251df,"-P 2xa" ,"P 21/m 1 1",' ', 11}, {0x09efdd05,"-C 2y" ,"C 1 2/m 1" ,' ', 12}, {0x8e118804,"-A 2y" ,"A 1 2/m 1" ,' ', 12}, {0x5c5d4c9f,"-I 2y" ,"I 1 2/m 1" ,' ', 12}, {0x5a48cc10,"-A 2" ,"A 1 1 2/m" ,' ', 12}, {0x97e84b5c,"-B 2" ,"B 1 1 2/m" ,' ', 12}, {0x8804088b,"-I 2" ,"I 1 1 2/m" ,' ', 12}, {0x05a3ecad,"-B 2x" ,"B 2/m 1 1" ,' ', 12}, {0x4ffd3ee0,"-C 2x" ,"C 2/m 1 1" ,' ', 12}, {0x1a4faf7a,"-I 2x" ,"I 2/m 1 1" ,' ', 12}, {0xac06cf5e,"-P 2yc" ,"P 1 2/c 1" ,' ', 13}, {0xf817d0bf,"-P 2yac" ,"P 1 2/n 1" ,' ', 13}, {0x529ce152,"-P 2ya" ,"P 1 2/a 1" ,' ', 13}, {0xcf83687e,"-P 2a" ,"P 1 1 2/a" ,' ', 13}, {0x9df41395,"-P 2ab" ,"P 1 1 2/n" ,' ', 13}, {0xc9e50c74,"-P 2b" ,"P 1 1 2/b" ,' ', 13}, {0x4aada62e,"-P 2xb" ,"P 2/b 1 1" ,' ', 13}, {0xf45a1aa3,"-P 2xbc" ,"P 2/n 1 1" ,' ', 13}, {0xe58ca26f,"-P 2xc" ,"P 2/c 1 1" ,' ', 13}, {0x41572403,"-P 2ybc" ,"P 1 21/c 1",' ', 14}, {0x15463be2,"-P 2yn" ,"P 1 21/n 1",' ', 14}, {0x00eb9ab9,"-P 2yab" ,"P 1 21/a 1",' ', 14}, {0x65085993,"-P 2ac" ,"P 1 1 21/a",' ', 14}, {0x8859b2ce,"-P 2n" ,"P 1 1 21/n",' ', 14}, {0xdc48ad2f,"-P 2bc" ,"P 1 1 21/b",' ', 14}, {0x34a2b13e,"-P 2xab" ,"P 21/b 1 1",' ', 14}, {0x8a550db3,"-P 2xn" ,"P 21/n 1 1",' ', 14}, {0x9b83b57f,"-P 2xac" ,"P 21/c 1 1",' ', 14}, {0x673d531e,"-C 2yc" ,"C 1 2/c 1" ,' ', 15}, {0x428e62a8,"-A 2yac" ,"A 1 2/n 1" ,' ', 15}, {0xb7f841ea,"-I 2ya" ,"I 1 2/a 1" ,' ', 15}, {0x65b48571,"-A 2ya" ,"A 1 2/a 1" ,' ', 15}, {0x8c985e6b,"-C 2ybc" ,"C 1 2/n 1" ,' ', 15}, {0x90c2a633,"-I 2yc" ,"I 1 2/c 1" ,' ', 15}, {0xb1edc165,"-A 2a" ,"A 1 1 2/a" ,' ', 15}, {0x5b77a1f0,"-B 2bc" ,"B 1 1 2/n" ,' ', 15}, {0xaf3eef52,"-I 2b" ,"I 1 1 2/b" ,' ', 15}, {0xb0d2ac85,"-B 2b" ,"B 1 1 2/b" ,' ', 15}, {0x96d726bc,"-A 2ac" ,"A 1 1 2/n" ,' ', 15}, {0x63a105fe,"-I 2a" ,"I 1 1 2/a" ,' ', 15}, {0xe4301506,"-B 2xb" ,"B 2/b 1 1" ,' ', 15}, {0xaecdc717,"-C 2xbc" ,"C 2/n 1 1" ,' ', 15}, {0x62f43297,"-I 2xc" ,"I 2/c 1 1" ,' ', 15}, {0x37e5a351,"-C 2xc" ,"C 2/c 1 1" ,' ', 15}, {0x7d187140,"-B 2xbc" ,"B 2/n 1 1" ,' ', 15}, {0xfbdc56d1,"-I 2xb" ,"I 2/b 1 1" ,' ', 15}, {0xa959fc0b,"P 2 2" ,"P 2 2 2" ,' ', 16}, {0x03d2cde6,"P 2c 2" ,"P 2 2 21" ,' ', 17}, {0xd756eb1b,"P 2a 2a" ,"P 21 2 2" ,' ', 17}, {0x010e6701,"P 2 2b" ,"P 2 21 2" ,' ', 17}, {0x2b106ff0,"P 2 2ab" ,"P 21 21 2" ,' ', 18}, {0xee8326bb,"P 2bc 2" ,"P 2 21 21" ,' ', 18}, {0x82570fbb,"P 2ac 2ac" ,"P 21 2 21" ,' ', 18}, {0x8f7a6eec,"P 2ac 2ab" ,"P 21 21 21",' ', 19}, {0xd3dceae0,"C 2c 2" ,"C 2 2 21" ,' ', 20}, {0xa3d855bc,"A 2a 2a" ,"A 21 2 2" ,' ', 20}, {0x31f9a8c4,"B 2 2b" ,"B 2 21 2" ,' ', 20}, {0xbd0e64fb,"C 2 2" ,"C 2 2 2" ,' ', 21}, {0x3af031fa,"A 2 2" ,"A 2 2 2" ,' ', 21}, {0xf750b6b6,"B 2 2" ,"B 2 2 2" ,' ', 21}, {0x8a25cd68,"F 2 2" ,"F 2 2 2" ,' ', 22}, {0xe8bcf561,"I 2 2" ,"I 2 2 2" ,' ', 23}, {0x7ba265f9,"I 2b 2c" ,"I 21 21 21",' ', 24}, {0x715a8a38,"P 2 -2" ,"P m m 2" ,' ', 25}, {0x34467527,"P -2 2" ,"P 2 m m" ,' ', 25}, {0x454292ce,"P -2 -2" ,"P m 2 m" ,' ', 25}, {0xdbd1bbd5,"P 2c -2" ,"P m c 21" ,' ', 26}, {0x8ed05f75,"P 2c -2c" ,"P c m 21" ,' ', 26}, {0x1e587dd6,"P -2a 2a" ,"P 21 m a" ,' ', 26}, {0x4a496237,"P -2 2a" ,"P 21 a m" ,' ', 26}, {0xed1509c4,"P -2 -2b" ,"P b 21 m" ,' ', 26}, {0x1735e925,"P -2b -2" ,"P m 21 b" ,' ', 26}, {0x245b6e98,"P 2 -2c" ,"P c c 2" ,' ', 27}, {0x60576ac6,"P -2a 2" ,"P 2 a a" ,' ', 27}, {0xbf62722f,"P -2b -2b" ,"P b 2 b" ,' ', 27}, {0x0f559d28,"P 2 -2a" ,"P m a 2" ,' ', 28}, {0x8b7a6ad9,"P 2 -2b" ,"P b m 2" ,' ', 28}, {0x66310ecc,"P -2b 2" ,"P 2 m b" ,' ', 28}, {0x9ecd44ca,"P -2c 2" ,"P 2 c m" ,' ', 28}, {0x1043766e,"P -2c -2c" ,"P c 2 m" ,' ', 28}, {0x3b4d85de,"P -2a -2a" ,"P m 2 a" ,' ', 28}, {0xf0df4865,"P 2c -2ac" ,"P c a 21" ,' ', 29}, {0xc427e492,"P 2c -2b" ,"P b c 21" ,' ', 29}, {0x183e19dc,"P -2b 2a" ,"P 21 a b" ,' ', 29}, {0xb4d34c3b,"P -2ac 2a" ,"P 21 c a" ,' ', 29}, {0xa7e2b223,"P -2bc -2c" ,"P c 21 b" ,' ', 29}, {0x931a1ed4,"P -2a -2ab" ,"P b 21 a" ,' ', 29}, {0x358dd654,"P 2 -2bc" ,"P n c 2" ,' ', 30}, {0x5a547988,"P 2 -2ac" ,"P c n 2" ,' ', 30}, {0xcadc5b2b,"P -2ac 2" ,"P 2 n a" ,' ', 30}, {0x3220112d,"P -2ab 2" ,"P 2 a n" ,' ', 30}, {0xc16d653f,"P -2ab -2ab" ,"P b 2 n" ,' ', 30}, {0x0195cea2,"P -2bc -2bc" ,"P n 2 b" ,' ', 30}, {0x8fc0a434,"P 2ac -2" ,"P m n 21" ,' ', 31}, {0x72570ce4,"P 2bc -2bc" ,"P n m 21" ,' ', 31}, {0xb60fe6dc,"P -2ab 2ab" ,"P 21 m n" ,' ', 31}, {0x1f488697,"P -2 2ac" ,"P 21 n m" ,' ', 31}, {0x464f1412,"P -2 -2bc" ,"P n 21 m" ,' ', 31}, {0x4324f6c4,"P -2ab -2" ,"P m 21 n" ,' ', 31}, {0xf5757dc9,"P 2 -2ab" ,"P b a 2" ,' ', 32}, {0x739caf97,"P -2bc 2" ,"P 2 c b" ,' ', 32}, {0x6e4c617e,"P -2ac -2ac" ,"P c 2 a" ,' ', 32}, {0x04df4f0f,"P 2c -2n" ,"P n a 21" ,' ', 33}, {0xba28f382,"P 2c -2ab" ,"P b n 21" ,' ', 33}, {0x0d93b887,"P -2bc 2a" ,"P 21 n b" ,' ', 33}, {0x5982a766,"P -2n 2a" ,"P 21 c n" ,' ', 33}, {0xd9eda533,"P -2n -2ac" ,"P c 21 n" ,' ', 33}, {0xc83b1dff,"P -2ac -2n" ,"P n 21 a" ,' ', 33}, {0x4b82c144,"P 2 -2n" ,"P n n 2" ,' ', 34}, {0x278db076,"P -2n 2" ,"P 2 n n" ,' ', 34}, {0x7f9ad9b2,"P -2n -2n" ,"P n 2 n" ,' ', 34}, {0x93d6f19f,"C 2 -2" ,"C m m 2" ,' ', 35}, {0xeea975ee,"A -2 2" ,"A 2 m m" ,' ', 35}, {0xb633cb54,"B -2 -2" ,"B m 2 m" ,' ', 35}, {0xfd047f84,"C 2c -2" ,"C m c 21" ,' ', 36}, {0x851ce235,"C 2c -2c" ,"C c m 21" ,' ', 36}, {0x9c241cdd,"A -2a 2a" ,"A 21 m a" ,' ', 36}, {0x778111a8,"A -2 2a" ,"A 21 a m" ,' ', 36}, {0x709ad526,"B -2 -2b" ,"B b 21 m" ,' ', 36}, {0x91092c8d,"B -2b -2" ,"B m 21 b" ,' ', 36}, {0xebce6c2e,"C 2 -2c" ,"C c c 2" ,' ', 37}, {0x050c789b,"A -2a 2" ,"A 2 a a" ,' ', 37}, {0x57a032ff,"B -2b -2b" ,"B b 2 b" ,' ', 37}, {0x1428a49e,"A 2 -2" ,"A m m 2" ,' ', 38}, {0xd98823d2,"B 2 -2" ,"B m m 2" ,' ', 38}, {0x2309f2a2,"B -2 2" ,"B 2 m m" ,' ', 38}, {0x695720ef,"C -2 2" ,"C 2 m m" ,' ', 38}, {0xfc6d1919,"C -2 -2" ,"C m 2 m" ,' ', 38}, {0x7b934c18,"A -2 -2" ,"A m 2 m" ,' ', 38}, {0xf5bb5d35,"A 2 -2c" ,"A b m 2" ,' ', 39}, {0x40a04794,"B 2 -2c" ,"B m a 2" ,' ', 39}, {0xc8acffd7,"B -2c 2" ,"B 2 c m" ,' ', 39}, {0x82f22d9a,"C -2b 2" ,"C 2 m b" ,' ', 39}, {0x65457d5f,"C -2b -2b" ,"C m 2 a" ,' ', 39}, {0x9a00b5b3,"A -2c -2c" ,"A c 2 m" ,' ', 39}, {0x8d00c0d8,"A 2 -2a" ,"A m a 2" ,' ', 40}, {0x381bda79,"B 2 -2b" ,"B b m 2" ,' ', 40}, {0x0433157b,"B -2b 2" ,"B 2 m b" ,' ', 40}, {0x0785aef4,"C -2c 2" ,"C 2 c m" ,' ', 40}, {0x847584a8,"C -2c -2c" ,"C c 2 m" ,' ', 40}, {0xe2bb285e,"A -2a -2a" ,"A m 2 a" ,' ', 40}, {0x6c933973,"A 2 -2ac" ,"A b a 2" ,' ', 41}, {0xa133be3f,"B 2 -2bc" ,"B b a 2" ,' ', 41}, {0xef96180e,"B -2bc 2" ,"B 2 c b" ,' ', 41}, {0xec20a381,"C -2bc 2" ,"C 2 c b" ,' ', 41}, {0x1d5de0ee,"C -2bc -2bc" ,"C c 2 a" ,' ', 41}, {0x0328d1f5,"A -2ac -2ac" ,"A c 2 a" ,' ', 41}, {0x18172b53,"F 2 -2" ,"F m m 2" ,' ', 42}, {0xad1a17db,"F -2 2" ,"F 2 m m" ,' ', 42}, {0xa88fc3e9,"F -2 -2" ,"F m 2 m" ,' ', 42}, {0x921865a5,"F 2 -2d" ,"F d d 2" ,' ', 43}, {0x1b59dbd3,"F -2d 2" ,"F 2 d d" ,' ', 43}, {0x22808d1f,"F -2d -2d" ,"F d 2 d" ,' ', 43}, {0xc6646005,"I 2 -2" ,"I m m 2" ,' ', 44}, {0x3ce5b175,"I -2 2" ,"I 2 m m" ,' ', 44}, {0xa9df8883,"I -2 -2" ,"I m 2 m" ,' ', 44}, {0xbedffde8,"I 2 -2c" ,"I b a 2" ,' ', 45}, {0xd740bc00,"I -2a 2" ,"I 2 c b" ,' ', 45}, {0x484c7128,"I -2b -2b" ,"I c 2 a" ,' ', 45}, {0x5f4c0443,"I 2 -2a" ,"I m a 2" ,' ', 46}, {0x27f799ae,"I 2 -2b" ,"I b m 2" ,' ', 46}, {0x1bdf56ac,"I -2b 2" ,"I 2 m b" ,' ', 46}, {0xf07a5bd9,"I -2c 2" ,"I 2 c m" ,' ', 46}, {0xd164156e,"I -2c -2c" ,"I c 2 m" ,' ', 46}, {0x30f7ecc5,"I -2a -2a" ,"I m 2 a" ,' ', 46}, {0xe7243bbc,"-P 2 2" ,"P m m m" ,' ', 47}, {0x51e85b6c,"P 2 2 -1n" ,"P n n n" ,'1', 48}, {0x78ff5b81,"-P 2ab 2bc" ,"P n n n" ,'2', 48}, {0x353736e5,"-P 2 2c" ,"P c c m" ,' ', 49}, {0x0c8136c9,"-P 2a 2" ,"P m a a" ,' ', 49}, {0x02b17898,"-P 2b 2b" ,"P b m b" ,' ', 49}, {0x1392524e,"P 2 2 -1ab" ,"P b a n" ,'1', 50}, {0xe91475ed,"-P 2ab 2b" ,"P b a n" ,'2', 50}, {0x4e9de450,"P 2 2 -1bc" ,"P n c b" ,'1', 50}, {0x935a56f4,"-P 2b 2bc" ,"P n c b" ,'2', 50}, {0x38bbae1f,"P 2 2 -1ac" ,"P c n a" ,'1', 50}, {0xde923b90,"-P 2a 2c" ,"P c n a" ,'2', 50}, {0x6179e0c6,"-P 2a 2a" ,"P m m a" ,' ', 51}, {0x2be88448,"-P 2b 2" ,"P m m b" ,' ', 51}, {0xce7dc76c,"-P 2 2b" ,"P b m m" ,' ', 51}, {0xb013e0d3,"-P 2c 2c" ,"P c m m" ,' ', 51}, {0x6200ed8a,"-P 2c 2" ,"P m c m" ,' ', 51}, {0x8adcedb3,"-P 2 2a" ,"P m a m" ,' ', 51}, {0xc514e0e2,"-P 2a 2bc" ,"P n n a" ,' ', 52}, {0xfea280fb,"-P 2b 2n" ,"P n n b" ,' ', 52}, {0x38e06b40,"-P 2n 2b" ,"P b n n" ,' ', 52}, {0x637980f3,"-P 2ab 2c" ,"P c n n" ,' ', 52}, {0x15078d8e,"-P 2ab 2n" ,"P n c n" ,' ', 52}, {0xa90b452c,"-P 2n 2bc" ,"P n a n" ,' ', 52}, {0x89a5e0ff,"-P 2ac 2" ,"P m n a" ,' ', 53}, {0x42ae4859,"-P 2bc 2bc" ,"P n m b" ,' ', 53}, {0x84eca3e2,"-P 2ab 2ab" ,"P b m n" ,' ', 53}, {0x58cfe0ea,"-P 2 2ac" ,"P c n m" ,' ', 53}, {0x2eb1ed97,"-P 2 2bc" ,"P n c m" ,' ', 53}, {0xc04d893d,"-P 2ab 2" ,"P m a n" ,' ', 53}, {0xb36aed9f,"-P 2a 2ac" ,"P c c a" ,' ', 54}, {0x88dc8d86,"-P 2b 2c" ,"P c c b" ,' ', 54}, {0x25d8ca19,"-P 2a 2b" ,"P b a a" ,' ', 54}, {0x5bb6eda6,"-P 2ac 2c" ,"P c a a" ,' ', 54}, {0xd3456635,"-P 2bc 2b" ,"P b c b" ,' ', 54}, {0x6f49ae97,"-P 2b 2ab" ,"P b a b" ,' ', 54}, {0xa3851163,"-P 2 2ab" ,"P b a m" ,' ', 55}, {0x8b3b9e72,"-P 2bc 2" ,"P m c b" ,' ', 55}, {0x364e3ba9,"-P 2ac 2ac" ,"P c m a" ,' ', 55}, {0x0e8156fc,"-P 2ab 2ac" ,"P c c n" ,' ', 56}, {0x31173243,"-P 2ac 2bc" ,"P n a a" ,' ', 56}, {0xbebdb03a,"-P 2bc 2ab" ,"P b n b" ,' ', 56}, {0x3a7e15cd,"-P 2c 2b" ,"P b c m" ,' ', 57}, {0xddeb36dc,"-P 2c 2ac" ,"P c a m" ,' ', 57}, {0xe45d36f0,"-P 2ac 2a" ,"P m c a" ,' ', 57}, {0x46105247,"-P 2b 2a" ,"P m a b" ,' ', 57}, {0x48201c16,"-P 2a 2ab" ,"P b m a" ,' ', 57}, {0x280f97bc,"-P 2bc 2c" ,"P c m b" ,' ', 57}, {0x43493b98,"-P 2 2n" ,"P n n m" ,' ', 58}, {0x609e9307,"-P 2n 2" ,"P m n n" ,' ', 58}, {0xc4f39323,"-P 2n 2n" ,"P n m n" ,' ', 58}, {0x57337891,"P 2 2ab -1ab" ,"P m m n" ,'1', 59}, {0xadb55f32,"-P 2ab 2a" ,"P m m n" ,'2', 59}, {0x2282419e,"P 2bc 2 -1bc" ,"P n m m" ,'1', 59}, {0xdab23f36,"-P 2c 2bc" ,"P n m m" ,'2', 59}, {0xe9d1ae0a,"P 2ac 2ac -1ac" ,"P m n m" ,'1', 59}, {0x0ff83b85,"-P 2c 2a" ,"P m n m" ,'2', 59}, {0x5518bd4f,"-P 2n 2ab" ,"P b c n" ,' ', 60}, {0xc3aa9ac9,"-P 2n 2c" ,"P c a n" ,' ', 60}, {0xa8ec36ed,"-P 2a 2n" ,"P n c a" ,' ', 60}, {0x2f569e56,"-P 2bc 2n" ,"P n a b" ,' ', 60}, {0xd1db18b8,"-P 2ac 2b" ,"P b n a" ,' ', 60}, {0xe5245b89,"-P 2b 2ac" ,"P c n b" ,' ', 60}, {0xbc23ceb7,"-P 2ac 2ab" ,"P b c a" ,' ', 61}, {0x45f741b3,"-P 2bc 2ac" ,"P c a b" ,' ', 61}, {0x5cefe44c,"-P 2ac 2n" ,"P n m a" ,' ', 62}, {0xe6c3487d,"-P 2bc 2a" ,"P m n b" ,' ', 62}, {0x5786c3c2,"-P 2c 2ab" ,"P b n m" ,' ', 62}, {0xae524cc6,"-P 2n 2ac" ,"P c m n" ,' ', 62}, {0x0d664508,"-P 2n 2a" ,"P m c n" ,' ', 62}, {0xb74ae939,"-P 2c 2n" ,"P n a m" ,' ', 62}, {0xc0dd6737,"-C 2c 2" ,"C m c m" ,' ', 63}, {0xa4e78801,"-C 2c 2c" ,"C c m m" ,' ', 63}, {0x637ac153,"-A 2a 2a" ,"A m m a" ,' ', 63}, {0x7af93f9c,"-A 2 2a" ,"A m a m" ,' ', 63}, {0x5ea5920d,"-B 2 2b" ,"B b m m" ,' ', 63}, {0xdf056b84,"-B 2b 2" ,"B m m b" ,' ', 63}, {0xd95e99f8,"-C 2bc 2" ,"C m c a" ,' ', 64}, {0x014f7f4e,"-C 2bc 2bc" ,"C c m b" ,' ', 64}, {0xe2da38da,"-A 2ac 2ac" ,"A b m a" ,' ', 64}, {0x3e8a450b,"-A 2 2ac" ,"A c a m" ,' ', 64}, {0xe28e9b8d,"-B 2 2bc" ,"B b c m" ,' ', 64}, {0xc686954b,"-B 2bc 2" ,"B m a b" ,' ', 64}, {0xcc263714,"-C 2 2" ,"C m m m" ,' ', 65}, {0xc6d2361c,"-A 2 2" ,"A m m m" ,' ', 65}, {0x1ad6e89a,"-B 2 2" ,"B m m m" ,' ', 65}, {0xa81cd822,"-C 2 2c" ,"C c c m" ,' ', 66}, {0xdf51c8d3,"-A 2a 2" ,"A m a a" ,' ', 66}, {0x9b761113,"-B 2b 2b" ,"B b m b" ,' ', 66}, {0xd5a5c9db,"-C 2b 2" ,"C m m a" ,' ', 67}, {0x698ec05b,"-C 2b 2b" ,"C m m b" ,' ', 67}, {0x4772cf95,"-A 2c 2c" ,"A b m m" ,' ', 67}, {0x82a14c8b,"-A 2 2c" ,"A c m m" ,' ', 67}, {0xa6fde11a,"-B 2 2c" ,"B m c m" ,' ', 67}, {0x03551655,"-B 2c 2" ,"B m a m" ,' ', 67}, {0xd12ab103,"C 2 2 -1bc" ,"C c c a" ,'1', 68}, {0x0db42f6d,"-C 2b 2bc" ,"C c c a" ,'2', 68}, {0xd12ab103,"C 2 2 -1bc" ,"C c c b" ,'1', 68}, {0xb19f26ed,"-C 2b 2c" ,"C c c b" ,'2', 68}, {0x6a64cf1d,"A 2 2 -1ac" ,"A b a a" ,'1', 68}, {0x9b22b244,"-A 2a 2c" ,"A b a a" ,'2', 68}, {0x6a64cf1d,"A 2 2 -1ac" ,"A c a a" ,'1', 68}, {0x5ef1315a,"-A 2ac 2c" ,"A c a a" ,'2', 68}, {0xb660119b,"B 2 2 -1bc" ,"B b c b" ,'1', 68}, {0x82f5efdc,"-B 2bc 2b" ,"B b c b" ,'2', 68}, {0xb660119b,"B 2 2 -1bc" ,"B b a b" ,'1', 68}, {0x275d1893,"-B 2b 2bc" ,"B b a b" ,'2', 68}, {0xcd91580e,"-F 2 2" ,"F m m m" ,' ', 69}, {0xd31c4512,"F 2 2 -1d" ,"F d d d" ,'1', 70}, {0xc3fdc94f,"-F 2uv 2vw" ,"F d d d" ,'2', 70}, {0x4a8ca5fc,"-I 2 2" ,"I m m m" ,' ', 71}, {0xb2d4d6eb,"-I 2 2c" ,"I b a m" ,' ', 72}, {0x530f5b33,"-I 2a 2" ,"I m c b" ,' ', 72}, {0xcb2c5c75,"-I 2b 2b" ,"I c m a" ,' ', 72}, {0x770755f5,"-I 2b 2c" ,"I b c a" ,' ', 73}, {0x177c21a4,"-I 2a 2b" ,"I c a b" ,' ', 73}, {0x8f5f26e2,"-I 2b 2" ,"I m m a" ,' ', 74}, {0xef2452b3,"-I 2a 2a" ,"I m m b" ,' ', 74}, {0x6e84ab3a,"-I 2c 2c" ,"I b m m" ,' ', 74}, {0x0effdf6b,"-I 2 2b" ,"I c m m" ,' ', 74}, {0xf6a7ac7c,"-I 2 2a" ,"I m c m" ,' ', 74}, {0x96dcd82d,"-I 2c 2" ,"I m a m" ,' ', 74}, {0xe194247e,"P 4" ,"P 4" ,' ', 75}, {0xeb09f6d0,"P 4w" ,"P 41" ,' ', 76}, {0x1e1ef133,"P 4c" ,"P 42" ,' ', 77}, {0x21968a94,"P 4cw" ,"P 43" ,' ', 78}, {0x8d2db265,"I 4" ,"I 4" ,' ', 79}, {0x04c2f7b9,"I 4bw" ,"I 41" ,' ', 80}, {0x5b1380ec,"P -4" ,"P -4" ,' ', 81}, {0x429018fc,"I -4" ,"I -4" ,' ', 82}, {0x7f473453,"-P 4" ,"P 4/m" ,' ', 83}, {0x07df08e7,"-P 4c" ,"P 42/m" ,' ', 84}, {0x8d9739ab,"P 4ab -1ab" ,"P 4/n" ,'1', 85}, {0x28870b39,"-P 4a" ,"P 4/n" ,'2', 85}, {0xda4091d2,"P 4n -1n" ,"P 42/n" ,'1', 86}, {0xcfc232bb,"-P 4bc" ,"P 42/n" ,'2', 86}, {0xe426791e,"-I 4" ,"I 4/m" ,' ', 87}, {0xdd05fe66,"I 4bw -1bw" ,"I 41/a" ,'1', 88}, {0xf5a09fa3,"-I 4ad" ,"I 41/a" ,'2', 88}, {0x781566a5,"P 4 2" ,"P 4 2 2" ,' ', 89}, {0x529dbafe,"P 4ab 2ab" ,"P 4 21 2" ,' ', 90}, {0x1129373c,"P 4w 2c" ,"P 41 2 2" ,' ', 91}, {0x7abbc4b0,"P 4abw 2nw" ,"P 41 21 2" ,' ', 92}, {0x00a13651,"P 4c 2" ,"P 42 2 2" ,' ', 93}, {0xb11a4eb4,"P 4n 2n" ,"P 42 21 2" ,' ', 94}, {0xc507cd54,"P 4cw 2c" ,"P 43 2 2" ,' ', 95}, {0x5af2c5d9,"P 4nw 2abw" ,"P 43 21 2" ,' ', 96}, {0xcc0e6dad,"I 4 2" ,"I 4 2 2" ,' ', 97}, {0xac45c901,"I 4bw 2bw" ,"I 41 2 2" ,' ', 98}, {0x93373957,"P 4 -2" ,"P 4 m m" ,' ', 99}, {0xd7961388,"P 4 -2ab" ,"P 4 b m" ,' ',100}, {0x53dd13c8,"P 4c -2c" ,"P 42 c m" ,' ',101}, {0x25fb5987,"P 4n -2n" ,"P 42 n m" ,' ',102}, {0x4124340e,"P 4 -2c" ,"P 4 c c" ,' ',103}, {0x375a3973,"P 4 -2n" ,"P 4 n c" ,' ',104}, {0x81ce1e91,"P 4c -2" ,"P 42 m c" ,' ',105}, {0x5b8d5c98,"P 4c -2ab" ,"P 42 b c" ,' ',106}, {0xd27b6f7f,"I 4 -2" ,"I 4 m m" ,' ',107}, {0x2a231c68,"I 4 -2c" ,"I 4 c m" ,' ',108}, {0x6ee4a2b9,"I 4bw -2" ,"I 41 m d" ,' ',109}, {0xf0719502,"I 4bw -2c" ,"I 41 c d" ,' ',110}, {0xae367c74,"P -4 2" ,"P -4 2 m" ,' ',111}, {0xc47b0b46,"P -4 2c" ,"P -4 2 c" ,' ',112}, {0x84bea02f,"P -4 2ab" ,"P -4 21 m" ,' ',113}, {0x67395465,"P -4 2n" ,"P -4 21 c" ,' ',114}, {0xd50d13d5,"P -4 -2" ,"P -4 m 2" ,' ',115}, {0x3a48de91,"P -4 -2c" ,"P -4 c 2" ,' ',116}, {0x00b4acac,"P -4 -2ab" ,"P -4 b 2" ,' ',117}, {0xf7b01eef,"P -4 -2n" ,"P -4 n 2" ,' ',118}, {0x7a127a20,"I -4 -2" ,"I -4 m 2" ,' ',119}, {0xc66b145c,"I -4 -2c" ,"I -4 c 2" ,' ',120}, {0x93e9bb9a,"I -4 2" ,"I -4 2 m" ,' ',121}, {0xf3a21f36,"I -4 2bw" ,"I -4 2 d" ,' ',122}, {0xb8f2113e,"-P 4 2" ,"P 4/m m m" ,' ',123}, {0x2de869d5,"-P 4 2c" ,"P 4/m c c" ,' ',124}, {0xb7fa689e,"P 4 2 -1ab" ,"P 4/n b m" ,'1',125}, {0x026e1f11,"-P 4a 2b" ,"P 4/n b m" ,'2',125}, {0x08a4eb7f,"P 4 2 -1n" ,"P 4/n n c" ,'1',126}, {0x51368ca3,"-P 4a 2bc" ,"P 4/n n c" ,'2',126}, {0xd5a84150,"-P 4 2ab" ,"P 4/m b m" ,' ',127}, {0xf1b4f061,"-P 4 2n" ,"P 4/m n c" ,' ',128}, {0x81d6f60a,"P 4ab 2ab -1ab" ,"P 4/n m m" ,'1',129}, {0x6f344f7f,"-P 4a 2a" ,"P 4/n m m" ,'2',129}, {0x9aee9967,"P 4ab 2n -1ab" ,"P 4/n c c" ,'1',130}, {0x8d6a1517,"-P 4a 2ac" ,"P 4/n c c" ,'2',130}, {0x5a9858b3,"-P 4c 2" ,"P 42/m m c",' ',131}, {0xcf822058,"-P 4c 2c" ,"P 42/m c m",' ',132}, {0x00e9903a,"P 4n 2c -1n" ,"P 42/n b c",'1',133}, {0xf9df795b,"-P 4ac 2b" ,"P 42/n b c",'2',133}, {0xaad7368d,"P 4n 2 -1n" ,"P 42/n n m",'1',134}, {0xaa87eae9,"-P 4ac 2bc" ,"P 42/n n m",'2',134}, {0xa5c2e426,"-P 4c 2ab" ,"P 42/m b c",' ',135}, {0x53c72d93,"-P 4n 2n" ,"P 42/m n m",' ',136}, {0xe391d7d2,"P 4n 2n -1n" ,"P 42/n m c",'1',137}, {0x0685c5ce,"-P 4ac 2a" ,"P 42/n m c",'2',137}, {0xf8a9b8bf,"P 4n 2ab -1n" ,"P 42/n c m",'1',138}, {0xe4db9fa6,"-P 4ac 2ac" ,"P 42/n c m",'2',138}, {0x7a639eef,"-I 4 2" ,"I 4/m m m" ,' ',139}, {0xd7e16f02,"-I 4 2c" ,"I 4/m c m" ,' ',140}, {0xe12277ea,"I 4bw 2bw -1bw" ,"I 41/a m d",'1',141}, {0xb96409e0,"-I 4bd 2" ,"I 41/a m d",'2',141}, {0x8bdd8359,"I 4bw 2aw -1bw" ,"I 41/a c d",'1',142}, {0x08d64e97,"-I 4bd 2c" ,"I 41/a c d",'2',142}, {0x329c980e,"P 3" ,"P 3" ,' ',143}, {0x86dd212b,"P 31" ,"P 31" ,' ',144}, {0xd70a5f46,"P 32" ,"P 32" ,' ',145}, {0x8e4e25f8,"R 3" ,"R 3" ,'H',146}, {0xd5a0aa2d,"P 3*" ,"R 3" ,'R',146}, {0xfdd759b5,"-P 3" ,"P -3" ,' ',147}, {0xbe8d0d7f,"-R 3" ,"R -3" ,'H',148}, {0xd9a29bac,"-P 3*" ,"R -3" ,'R',148}, {0x65b7a72b,"P 3 2" ,"P 3 1 2" ,' ',149}, {0xc1840a7a,"P 3 2\"" ,"P 3 2 1" ,' ',150}, {0x97e2dfd5,"P 31 2c (0 0 1)" ,"P 31 1 2" ,' ',151}, {0x33d17284,"P 31 2\"" ,"P 31 2 1" ,' ',152}, {0xe39f36b4,"P 32 2c (0 0 -1)","P 32 1 2" ,' ',153}, {0x47ac9be5,"P 32 2\"" ,"P 32 2 1" ,' ',154}, {0x46ebee09,"R 3 2\"" ,"R 3 2" ,'H',155}, {0xa20b8591,"P 3* 2" ,"R 3 2" ,'R',155}, {0x9f4cffaa,"P 3 -2\"" ,"P 3 m 1" ,' ',156}, {0x39859b12,"P 3 -2" ,"P 3 1 m" ,' ',157}, {0xe04fe588,"P 3 -2\"c" ,"P 3 c 1" ,' ',158}, {0xec0db0dd,"P 3 -2c" ,"P 3 1 c" ,' ',159}, {0x6e32558c,"R 3 -2\"" ,"R 3 m" ,'H',160}, {0xb951b4f7,"P 3* -2" ,"R 3 m" ,'R',160}, {0xf7d1a830,"R 3 -2\"c" ,"R 3 c" ,'H',161}, {0x219be015,"P 3* -2n" ,"R 3 c" ,'R',161}, {0xf74c7f83,"-P 3 2" ,"P -3 1 m" ,' ',162}, {0x69dc2f41,"-P 3 2c" ,"P -3 1 c" ,' ',163}, {0xfc3edafb,"-P 3 2\"" ,"P -3 m 1" ,' ',164}, {0xe9d82a99,"-P 3 2\"c" ,"P -3 c 1" ,' ',165}, {0x6df507a9,"-R 3 2\"" ,"R -3 m" ,'H',166}, {0x1c80e47a,"-P 3* 2" ,"R -3 m" ,'R',166}, {0x9a7d09d3,"-R 3 2\"c" ,"R -3 c" ,'H',167}, {0xbb691c91,"-P 3* 2n" ,"R -3 c" ,'R',167}, {0xa2ddaf47,"P 6" ,"P 6" ,' ',168}, {0x81a2968a,"P 61" ,"P 61" ,' ',169}, {0x84b83b8b,"P 65" ,"P 65" ,' ',170}, {0x62d97e5d,"P 62" ,"P 62" ,' ',171}, {0xb22fefa7,"P 64" ,"P 64" ,' ',172}, {0xdddeb565,"P 6c" ,"P 63" ,' ',173}, {0x35eb6ccb,"P -6" ,"P -6" ,' ',174}, {0x32dacfb6,"-P 6" ,"P 6/m" ,' ',175}, {0x06c1ae99,"-P 6c" ,"P 63/m" ,' ',176}, {0x90230e5f,"P 6 2" ,"P 6 2 2" ,' ',177}, {0xeed642a2,"P 61 2 (0 0 -1)" ,"P 61 2 2" ,' ',178}, {0x891aeb21,"P 65 2 (0 0 1)" ,"P 65 2 2" ,' ',179}, {0x6f55448f,"P 62 2c (0 0 1)" ,"P 62 2 2" ,' ',180}, {0x655e4cd9,"P 64 2c (0 0 -1)","P 64 2 2" ,' ',181}, {0xa4386f70,"P 6c 2c" ,"P 63 2 2" ,' ',182}, {0x3b0a2d17,"P 6 -2" ,"P 6 m m" ,' ',183}, {0xb74f3653,"P 6 -2c" ,"P 6 c c" ,' ',184}, {0xf4d8e94d,"P 6c -2" ,"P 63 c m" ,' ',185}, {0x789df209,"P 6c -2c" ,"P 63 m c" ,' ',186}, {0xeeacb736,"P -6 2" ,"P -6 m 2" ,' ',187}, {0xfb4a4754,"P -6c 2" ,"P -6 c 2" ,' ',188}, {0x55b5be6a,"P -6 -2" ,"P -6 2 m" ,' ',189}, {0xcb25eea8,"P -6c -2c" ,"P -6 2 c" ,' ',190}, {0xf1fc7952,"-P 6 2" ,"P 6/m m m" ,' ',191}, {0x87f9e8ca,"-P 6 2c" ,"P 6/m c c" ,' ',192}, {0x1eb41bd9,"-P 6c 2" ,"P 63/m c m",' ',193}, {0x68b18a41,"-P 6c 2c" ,"P 63/m m c",' ',194}, {0x5843870d,"P 2 2 3" ,"P 2 3" ,' ',195}, {0x93e38c71,"F 2 2 3" ,"F 2 3" ,' ',196}, {0xdc4003c1,"I 2 2 3" ,"I 2 3" ,' ',197}, {0xf9e6a645,"P 2ac 2ab 3" ,"P 21 3" ,' ',198}, {0x7ec4457b,"I 2b 2c 3" ,"I 21 3" ,' ',199}, {0x72e55913,"-P 2 2 3" ,"P m -3" ,' ',200}, {0x265ce726,"P 2 2 3 -1n" ,"P n -3" ,'1',201}, {0xd419d8a3,"-P 2ab 2bc 3" ,"P n -3" ,'2',201}, {0x58320b8d,"-F 2 2 3" ,"F m -3" ,' ',202}, {0x7de7c89b,"F 2 2 3 -1d" ,"F d -3" ,'1',203}, {0x159ca8d3,"-F 2uv 2vw 3" ,"F d -3" ,'2',203}, {0xe23893df,"-I 2 2 3" ,"I m -3" ,' ',204}, {0x1d5f4d3f,"-P 2ac 2ab 3" ,"P a -3" ,' ',205}, {0x7ce42b66,"-I 2b 2c 3" ,"I a -3" ,' ',206}, {0x93a6edeb,"P 4 2 3" ,"P 4 3 2" ,' ',207}, {0xc55ae72a,"P 4n 2 3" ,"P 42 3 2" ,' ',208}, {0x25d65cf1,"F 4 2 3" ,"F 4 3 2" ,' ',209}, {0xddc15ef3,"F 4d 2 3" ,"F 41 3 2" ,' ',210}, {0x014b7ed2,"I 4 2 3" ,"I 4 3 2" ,' ',211}, {0x4bca2b34,"P 4acd 2ab 3" ,"P 43 3 2" ,' ',212}, {0x0e761d2d,"P 4bd 2ab 3" ,"P 41 3 2" ,' ',213}, {0xbb92b652,"I 4bd 2c 3" ,"I 41 3 2" ,' ',214}, {0x6fc31c7b,"P -4 2 3" ,"P -4 3 m" ,' ',215}, {0x09abdebe,"F -4 2 3" ,"F -4 3 m" ,' ',216}, {0x75d77c69,"I -4 2 3" ,"I -4 3 m" ,' ',217}, {0x393f16ba,"P -4n 2 3" ,"P -4 3 n" ,' ',218}, {0x0968710f,"F -4c 2 3" ,"F -4 3 c" ,' ',219}, {0xe2ed982e,"I -4bd 2c 3" ,"I -4 3 d" ,' ',220}, {0x74c407d3,"-P 4 2 3" ,"P m -3 m" ,' ',221}, {0xc5e3dd9f,"P 4 2 3 -1n" ,"P n -3 n" ,'1',222}, {0xc7e69ab6,"-P 4a 2bc 3" ,"P n -3 n" ,'2',222}, {0xbabd71c4,"-P 4n 2 3" ,"P m -3 n" ,' ',223}, {0x0b9aab88,"P 4n 2 3 -1n" ,"P n -3 m" ,'1',224}, {0xdbdb6bfc,"-P 4bc 2bc 3" ,"P n -3 m" ,'2',224}, {0x5225b614,"-F 4 2 3" ,"F m -3 m" ,' ',225}, {0x481e9f10,"-F 4c 2 3" ,"F m -3 c" ,' ',226}, {0x023a8184,"F 4d 2 3 -1d" ,"F d -3 m" ,'1',227}, {0x38f5e458,"-F 4vw 2vw 3" ,"F d -3 m" ,'2',227}, {0x82b6e512,"F 4d 2 3 -1cd" ,"F d -3 c" ,'1',228}, {0x4d325ad3,"-F 4cvw 2vw 3" ,"F d -3 c" ,'2',228}, {0x52045e84,"-I 4 2 3" ,"I m -3 m" ,' ',229}, {0x407de7c1,"-I 4bd 2c 3" ,"I a -3 d" ,' ',230} }; int sgdata_size = sizeof( sgdata ) / sizeof( sgdata[0] ); } // namespace data } // namespace clipper clipper/clipper/core/spacegroup_data.h000644 000765 000000 00000005643 13061476122 020313 0ustar00ccbwheel000000 000000 /* file lib/spacegroup_data.h Header file for spacegroup data tables */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA /* some code & data converted from CCP4 library symlib.f (various authors) */ #ifndef CLIPPER_SPACEGROUP_DATA #define CLIPPER_SPACEGROUP_DATA namespace clipper { // data namespace namespace data { // ASU function pointer typedef bool (*ASUfn)( const int&, const int&, const int& ); // Spacegroup data record struct SGdata { unsigned int sghash; const char* hall; const char* hm; char ext; int num; }; // Laue group data record struct LGdata { unsigned int lghash; ASUfn asufn; const char* lgname; }; // data tables extern LGdata lgdata[]; extern int lgdata_size; extern SGdata sgdata[]; extern int sgdata_size; } // namespace data } // namespace clipper #endif clipper/clipper/core/symop.cpp000644 000765 000000 00000021102 11766652736 016661 0ustar00ccbwheel000000 000000 /* symop.cpp: fundamental data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "symop.h" #include "coords.h" namespace clipper { /*! Construct an RT operator from a string description, e.g. 1/2x,z-y+2/3,x '*' is optional for multiplication, commas are compulsory. */ RTop_frac::RTop_frac( const String& strop ) { std::vector rows = strop.split(","); if ( rows.size() != 3 ) Message::message(Message_fatal("RTop_frac: invalid string:"+strop)); rot() = Mat33<>(0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0); trn() = Vec3<> (0.0,0.0,0.0); std::vector cols; String num; ftype val; int nrow, ncol, nchr, npart; for ( nrow = 0; nrow < 3; nrow++ ) { const String& row = rows[nrow]; cols.clear(); cols.push_back(""); for ( nchr = 0; nchr < row.length(); nchr++ ) { const char& c = row[nchr]; if ( c == '+' || c == '-' ) cols.push_back( "" ); cols.back() += c; } for ( npart = 0; npart < cols.size(); npart++ ) { const String& col = cols[npart]; ncol = 3; num = ""; for ( nchr = 0; nchr < col.length(); nchr++ ) { const char& c = col[nchr]; if ( c == 'x' || c == 'X' ) ncol = 0; else if ( c == 'y' || c == 'Y' ) ncol = 1; else if ( c == 'z' || c == 'Z' ) ncol = 2; else if ( c == '-' || c == '/' || isdigit(c) ) num += c; } if ( ncol < 3 ) { if ( num == "" || num == "+" || num == "-" ) num += "1"; val = num.rational(); rot()( nrow, ncol ) = val; } else { if ( num == "" || num == "+" || num == "-" ) num += "0"; val = num.rational(); trn()[ nrow ] = val; } } } } /*! \param cell The cell concerned \return The transformed coordinate. */ RTop_orth RTop_frac::rtop_orth( const Cell& cell ) const { return RTop_orth( RTop<>(cell.matrix_orth()) * (*this) * RTop<>(cell.matrix_frac()) ); } /*! \return The inverse of the operator. */ RTop_frac RTop_frac::inverse() const { return RTop_frac( RTop<>::inverse() ); } /*! \return The identity operator. */ RTop_frac RTop_frac::identity() { return RTop_frac( RTop<>::identity() ); } /*! \return The null (uninitialised) operator. */ RTop_frac RTop_frac::null() { return RTop_frac( RTop<>::null() ); } /*! Construct a symmetry operator and initialise it to the supplied RTop. Translations are rounded to a basis of 48, and put on the range 0..1 \param mat The RTop to use. */ Symop::Symop( const RTop<>& rt ) { // initialise to the supplied matrix int i, j; for ( i=0; i<3; i++) for ( j=0; j<3; j++) rot()(i,j) = rint( rt.rot()(i,j) ); for ( i=0; i<3; i++) trn()[i] = ftype( Util::mod( Util::intr(48.*rt.trn()[i]), 48 ) ) / 48.; } /*! Construct a symmetry operator and initialise it to the supplied matrix. Translations are rounded to a basis of 48, and put on the range 0..1 \param mat The 4x4 matrix to use. The [i][3] elements contain the translation. */ Symop::Symop( const ftype mat[4][4] ) { // initialise to the supplied matrix int i, j; for ( i=0; i<3; i++) for ( j=0; j<3; j++) rot()(i,j) = mat[i][j]; for ( i=0; i<3; i++) trn()[i] = ftype( Util::mod( Util::intr(48.*mat[i][3]), 48 ) ) / 48.; } /*! Return formatted representation of the symmetry operator. \return The formatted text string, e.g. -x, -y+1/2, z. */ String Symop::format() const { String s, t, xyz="xyz"; for ( int i = 0; i < 3; i++ ) { t = ""; for ( int j = 0; j < 3; j++ ) if ( rot()(i,j) != 0.0 ) { t += ( rot()(i,j) > 0.0 ) ? "+" : "-"; if ( Util::intr( fabs( rot()(i,j) ) ) != 1 ) t += String::rational( fabs( rot()(i,j) ), 24 ); t += xyz[j]; } if ( trn()[i] != 0.0 ) t += String::rational( trn()[i], 24, true ); s += t.substr( ( t[0] == '+' ) ? 1 : 0 ); if ( i < 2 ) s+= ", "; } return s; } /*! Integerised symops are more efficient when handling integer coordinate types, e.g. HKL, Coord_grid. The rotation parts of the integerised symop are general and can be used for any recirpocal space data. The translation part is specific to an individual grid. \param symop The conventional symop. \param grid The specific grid. */ Isymop::Isymop( const Symop& symop, const Grid& grid ) { for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) rot()(i,j) = Util::intr( symop.rot()(i,j) ); trn()[0] = Util::intr( grid.nu() * symop.trn()[0] ); trn()[1] = Util::intr( grid.nv() * symop.trn()[1] ); trn()[2] = Util::intr( grid.nw() * symop.trn()[2] ); } /* Construct the encoded form of the symop. */ Symop_code::Symop_code( const Symop& op ) { init( Isymop( op, Grid(24,24,24) ) ); } /* Construct the encoded form of the symop from integerised symop with a grid (base) of (24,24,24).*/ Symop_code::Symop_code( const Isymop& op ) { init( op ); } /* Initialise the encoded form of the symop from integerised symop with a grid (base) of (24,24,24).*/ void Symop_code::init( const Isymop& op ) { // initialise to the supplied code int i, j, fac, code_r, code_t; code_r = code_t = 0; fac = 1; for ( i = 0; i < 3; i++ ) { code_t += ( Util::mod( op.trn()[i], 24 ) ) * fac; fac *= 24; } fac = 1; for ( i = 0; i < 3; i++ ) for ( j = 0; j < 3; j++ ) { code_r += ( Util::mod( op.rot()(i,j) + 1, 3 ) ) * fac; fac *= 3; } // xor to make identity zero code_ = ( ( code_r ^ 0x4064 ) << 16 ) + code_t; } /*! Construct a symmetry operator and initialise it to the matrix encoded in the given int. \param code The integer code. */ Symop Symop_code::symop() const { Isymop iop = isymop(); Symop op; for ( int i = 0; i < 3; i++ ) { op.rot()(i,0) = ftype( iop.rot()(i,0) ); op.rot()(i,1) = ftype( iop.rot()(i,1) ); op.rot()(i,2) = ftype( iop.rot()(i,2) ); op.trn()[i] = ftype( iop.trn()[i] ) / 24.0; } return op; } /*! Construct an integerised symmetry operator and initialise it to the matrix encoded in the given int, with a grid (base) of (24,24,24). \param code The integer code. */ Isymop Symop_code::isymop() const { Isymop op; // initialise rotation and translation int i, j, fac, code_r, code_t; code_t = code_trn(); fac = 1; for ( i = 0; i < 3; i++ ) { op.trn()[i] = Util::mod( code_t/fac, 24 ); fac *= 24; } code_r = ( code_rot() >> 16 ) ^ 0x4064; fac = 1; for ( i = 0; i < 3; i++ ) for ( j = 0; j < 3; j++ ) { op.rot()(i,j) = Util::mod( code_r/fac, 3 ) - 1; fac *= 3; } return op; } Symop_code Symop_code::code_rot() const { return Symop_code( code_ & 0xffff0000 ); } Symop_code Symop_code::code_trn() const { return Symop_code( code_ & 0x0000ffff ); } } // namespace clipper clipper/clipper/core/symop.h000644 000765 000000 00000013355 11766652736 016341 0ustar00ccbwheel000000 000000 /*! \file lib/symop.h Fundamental types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SYMOP #define CLIPPER_SYMOP #include "clipper_types.h" namespace clipper { // forward definitions class Cell; class Grid; class RTop_orth; //! Fractional operator class. /*! This class is used for any RT-operator which operates on fractional coordinates. For a full list of methods, see clipper::RTop */ class RTop_frac : public RTop<> { public: //! null constructor inline RTop_frac() {} //! constructor: copy/convert inline explicit RTop_frac( const RTop<>& o ) : RTop<>( o ) {} //! constructor: from rotation inline explicit RTop_frac( const Mat33<>& r ) : RTop<>( r ) {} //! constructor: from string description explicit RTop_frac( const String& strop ); //! constructor: from rotation and translation inline RTop_frac( const Mat33<>& r, const Vec3<>& t ) : RTop<>( r, t ) {} //! fractional-orthogonal conversion RTop_orth rtop_orth( const Cell& cell ) const; //! inverse operator RTop_frac inverse() const; //! return identity operator static RTop_frac identity(); //! return null (uninitialised) operator static RTop_frac null(); }; //! Crystallographic symmetry operator /*! This is identical to a fractional RTop, but has its own class since not all fractional RTops are symops. For a full list of methods, see clipper::RTop and clipper::RTop_frac */ class Symop : public RTop_frac { public: //! null constructor inline Symop() {} //! constructor: RTop explicit Symop( const RTop<>& rt ); //! constructor: from 4x4 matrix explicit Symop( const ftype mat[4][4] ); //! return formatted String representation String format() const; }; //! Integerised symmetry matrix /*! This is used for optimised calculations in real and reciprocal space */ class Isymop : public RTop { public: //! null constructor inline Isymop() {} //! constructor: RTop inline explicit Isymop( const RTop& rt ) : RTop(rt) {} //! constructor Isymop( const Symop& symop, const Grid& grid ); }; //! Compressed encoded symmetry operator /*! This is a compresses representation of a crystallographic symmetry operator, stored as a single 32-bit integer. It may be converted to or from a symop or an int and compared, sorted, etc. The following guarantees are made concerning the code: - The identity operator has a code of zero. - Operators with non-identity rotations will have higher codes than operators with identity rotations, for the same translation. - Operators with non-zero translations will have higher codes than operators with zero translations, for the same rotation. */ class Symop_code { public: //! null constructor inline Symop_code() {} //! constructor: from int inline explicit Symop_code( const int& code ) : code_(code) {} //! constructor: from Symop explicit Symop_code( const Symop& op ); //! constructor: from Isymop explicit Symop_code( const Isymop& op ); //! initialiser: from Isymop void init( const Isymop& op ); Symop_code code_rot() const; //!< return code for rotation part Symop_code code_trn() const; //!< return code for translation part Symop symop() const; //!< convert to symop Isymop isymop() const; //!< convert to integerised symop static Symop_code identity() { return Symop_code(0); } //!< identity code //! convert to integer inline operator int() const { return code_; } private: int code_; }; } // namespace clipper #endif clipper/clipper/core/test_core.cpp000644 000765 000000 00000041034 11766652736 017507 0ustar00ccbwheel000000 000000 /* test_core.cpp: implementation file for clipper core self-test */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "test_core.h" #include "test_data.h" #include "hkl_compute.h" #include "hkl_operators.h" #include "resol_targetfn.h" #include "atomsf.h" #include "xmap.h" #include "rotation.h" #include namespace clipper { bool Test_core::operator() () { typedef HKL_info::HKL_reference_index HRI; data::Test_data data; const HKL_data& fsig = data.hkl_data_f_sigf(); const HKL_data& abcd = data.hkl_data_abcd(); const Spacegroup spgr = fsig.hkl_info().spacegroup(); const Cell cell = fsig.hkl_info().cell(); const Resolution reso = fsig.hkl_info().resolution(); // test data sizes { test( "FTYPE32", sizeof(clipper::ftype32), 4 ); test( "ITYPE32", sizeof(clipper::itype32), 4 ); test( "FTYPE64", sizeof(clipper::ftype64), 8 ); test( "ITYPE64", sizeof(clipper::itype64), 8 ); } // test NaN functions { ftype64 nandd = Util::nand(); ftype64 nandf = Util::nanf(); ftype32 nanfd = Util::nand(); ftype32 nanff = Util::nanf(); test( "ISNANDD", Util::isnan( nandd )?1:0, 1 ); test( "ISNANDF", Util::isnan( nandf )?1:0, 1 ); test( "ISNANFD", Util::isnan( nanfd )?1:0, 1 ); test( "ISNANFF", Util::isnan( nanff )?1:0, 1 ); test( "IS_NANDD", Util::is_nan( nandd )?1:0, 1 ); test( "IS_NANDF", Util::is_nan( nandf )?1:0, 1 ); test( "IS_NANFD", Util::is_nan( nanfd )?1:0, 1 ); test( "IS_NANFF", Util::is_nan( nanff )?1:0, 1 ); for ( double x = -30.0; x < 30.5; x += 1.0 ) { test( "ISNANX", Util::isnan(exp(x))?1:0, 0 ); test( "IS_NANX", Util::is_nan(exp(x))?1:0, 0 ); } } // test Sim functions for consistency for ( double x=0.1; x<50.0; x*=1.5 ) { test( "SIMINV", x, Util::invsim(Util::sim(x)), 0.001*x ); test( "SIMNEG", Util::sim(x), -Util::sim(-x), 0.001 ); test( "SIMINT", Util::sim(x), (Util::sim_integ(x+0.0001)-Util::sim_integ(x))/0.0001, 0.001 ); test( "SIMDRV", Util::sim_deriv(x), (Util::sim(x+0.0001)-Util::sim(x))/0.0001, 0.001 ); if ( x < 2.0 ) test( "SIM_I0", Util::sim(x), (Util::bessel_i0(x+0.0001)/Util::bessel_i0(x)-1.0)/0.0001, 0.001 ); } // test HL<->abcd conversion for ( HRI ih = abcd.first(); !ih.last(); ih.next() ) { data32::Compute_phifom_from_abcd cap; data32::Compute_abcd_from_phifom cpa; data32::Phi_fom phiw1, phiw2; data32::ABCD abcd1, abcd2; LogPhaseProb<24> q(ih.hkl_class()); q.set_abcd( abcd[ih] ); // 1st route q.get_phi_fom( phiw1 ); abcd1 = cpa( ih, phiw1 ); phiw1 = cap( ih, abcd1 ); phiw2 = cap( ih, abcd[ih] ); // 2nd route q.set_phi_fom( phiw2 ); q.get_abcd( abcd2 ); phiw2 = cap( ih, abcd2 ); test( "HLW", phiw1.fom(), phiw2.fom(), 0.003 ); } // test map calculation { HKL_data pw( fsig.hkl_info() ); HKL_data fp1( fsig.hkl_info() ), fp2( fsig.hkl_info() ); pw.compute( abcd, data32::Compute_phifom_from_abcd() ); fp1.compute( fsig, pw, data32::Compute_fphi_from_fsigf_phifom() ); Grid_sampling grid( spgr, cell, reso ); Xmap xmap( spgr, cell, grid ); xmap.fft_from( fp1 ); xmap.fft_to( fp2 ); for ( HRI ih = fp1.first(); !ih.last(); ih.next() ) { std::complex ab1(0.0,0.0), ab2(0.0,0.0); if ( !fp1[ih].missing() ) ab1 = fp1[ih]; if ( !fp2[ih].missing() ) ab2 = fp2[ih]; test( "FFT-A", ab1.real(), ab2.real(), 0.01 ); test( "FFT-B", ab1.imag(), ab2.imag(), 0.01 ); } } // test resolution ordinals { std::vector resols; for ( HRI ih = fsig.first(); !ih.last(); ih.next() ) resols.push_back( ih.invresolsq() ); clipper::Generic_ordinal ordinal; ordinal.init(resols); clipper::Generic_ordinal ordinv = ordinal; ordinv.invert(); clipper::Resolution_ordinal resord; resord.init( fsig.hkl_info(), 1.0 ); std::sort( resols.begin(), resols.end() ); for ( int i = 0; i < resols.size(); i++ ) test( "RESORD", resols[i], ordinv.ordinal(resord.ordinal(resols[i])), 0.001 ); } // test resolution functions { std::vector param( 10, 1.0 ); BasisFn_spline basisfn( fsig, 10 ); TargetFn_meanFnth targetfn( fsig, 2.0 ); ResolutionFn rfn( fsig.hkl_info(), basisfn, targetfn, param ); test( "RESFN0", rfn.params()[0], 229690.9746, 0.1 ); test( "RESFN1", rfn.params()[1], 216481.7609, 0.1 ); test( "RESFN2", rfn.params()[2], 78484.9498, 0.1 ); test( "RESFN3", rfn.params()[3], 148774.2654, 0.1 ); test( "RESFN4", rfn.params()[4], 69255.6000, 0.1 ); test( "RESFN5", rfn.params()[5], 143032.5088, 0.1 ); test( "RESFN6", rfn.params()[6], 110371.3524, 0.1 ); test( "RESFN7", rfn.params()[7], 108711.3487, 0.1 ); test( "RESFN8", rfn.params()[8], 150487.5496, 0.1 ); test( "RESFN9", rfn.params()[9], 141713.7420, 0.1 ); } // test atom shape function derivatives { ftype d = 0.001; Coord_orth co( 1.0, 2.0, 3.0 ); AtomShapeFn sf( co, "N", 0.25, 1.0 ); AtomShapeFn sfx( co+Coord_orth(d,0.0,0.0), "N", 0.25, 1.0 ); AtomShapeFn sfy( co+Coord_orth(0.0,d,0.0), "N", 0.25, 1.0 ); AtomShapeFn sfz( co+Coord_orth(0.0,0.0,d), "N", 0.25, 1.0 ); AtomShapeFn sfo( co, "N", 0.25, 1.0+d ); AtomShapeFn sfu( co, "N", 0.251, 1.0 ); AtomShapeFn sfx2( co+Coord_orth(2.0*d,0.0,0.0), "N", 0.25, 1.0 ); AtomShapeFn sfy2( co+Coord_orth(0.0,2.0*d,0.0), "N", 0.25, 1.0 ); AtomShapeFn sfz2( co+Coord_orth(0.0,0.0,2.0*d), "N", 0.25, 1.0 ); AtomShapeFn sfo2( co, "N", 0.25, 1.0+d+d ); AtomShapeFn sfu2( co, "N", 0.252, 1.0 ); AtomShapeFn sfxy( co+Coord_orth(d,d,0.0), "N", 0.25, 1.0 ); AtomShapeFn sfyz( co+Coord_orth(0.0,d,d), "N", 0.25, 1.0 ); AtomShapeFn sfzx( co+Coord_orth(d,0.0,d), "N", 0.25, 1.0 ); U_aniso_orth uai( 0.25, 0.25, 0.25, 0.0, 0.0, 0.0 ); AtomShapeFn sfuai( co, "N", uai, 1.0 ); std::vector params; params.push_back( AtomShapeFn::X ); params.push_back( AtomShapeFn::Y ); params.push_back( AtomShapeFn::Z ); params.push_back( AtomShapeFn::Occ ); params.push_back( AtomShapeFn::Uiso ); params.push_back( AtomShapeFn::U11 ); params.push_back( AtomShapeFn::U22 ); params.push_back( AtomShapeFn::U33 ); params.push_back( AtomShapeFn::U12 ); params.push_back( AtomShapeFn::U13 ); params.push_back( AtomShapeFn::U23 ); sf.agarwal_params() = params; for ( int i = 0; i < 100; i++ ) { Coord_orth c2 = co + Coord_orth( 0.11*(i%5-1.9), 0.13*(i%7-2.8), 0.15*(i%9-3.7) ); double f; std::vector g(11); Matrix c(11,11); test( "ATOMSF-A", sfuai.rho(c2), sf.rho(c2), 1.0e-8 ); sf.rho_curv( c2, f, g, c ); test( "ATOMSF-G", (sfx.rho(c2)-sf.rho(c2))/d, g[0], 0.01 ); test( "ATOMSF-G", (sfy.rho(c2)-sf.rho(c2))/d, g[1], 0.01 ); test( "ATOMSF-G", (sfz.rho(c2)-sf.rho(c2))/d, g[2], 0.01 ); test( "ATOMSF-G", (sfo.rho(c2)-sf.rho(c2))/d, g[3], 0.01 ); test( "ATOMSF-G", (sfu.rho(c2)-sf.rho(c2))/d, g[4], 0.05 ); test( "ATOMSF-C", (sfx2.rho(c2)-2*sfx.rho(c2)+sf.rho(c2))/(d*d), c(0,0), 0.1 ); test( "ATOMSF-C", (sfy2.rho(c2)-2*sfy.rho(c2)+sf.rho(c2))/(d*d), c(1,1), 0.1 ); test( "ATOMSF-C", (sfz2.rho(c2)-2*sfz.rho(c2)+sf.rho(c2))/(d*d), c(2,2), 0.1 ); test( "ATOMSF-C", (sfxy.rho(c2)-sfx.rho(c2)-sfy.rho(c2)+sf.rho(c2))/(d*d), c(0,1), 0.1 ); test( "ATOMSF-C", (sfyz.rho(c2)-sfy.rho(c2)-sfz.rho(c2)+sf.rho(c2))/(d*d), c(1,2), 0.1 ); test( "ATOMSF-C", (sfzx.rho(c2)-sfz.rho(c2)-sfx.rho(c2)+sf.rho(c2))/(d*d), c(2,0), 0.1 ); } for ( int j = 0; j < 20; j++ ) { ftype x = 0.19*(j%5-1.9); ftype y = 0.15*(j%7-2.8); ftype z = 0.13*(j%9-3.7); U_aniso_orth ua ( x*x+0.2, y*y+0.2, z*z+0.2, y*z, z*x, x*y ); U_aniso_orth ua00( ua.mat00()+d, ua.mat11(), ua.mat22(), ua.mat01(), ua.mat02(), ua.mat12() ); U_aniso_orth ua11( ua.mat00(), ua.mat11()+d, ua.mat22(), ua.mat01(), ua.mat02(), ua.mat12() ); U_aniso_orth ua22( ua.mat00(), ua.mat11(), ua.mat22()+d, ua.mat01(), ua.mat02(), ua.mat12() ); U_aniso_orth ua01( ua.mat00(), ua.mat11(), ua.mat22(), ua.mat01()+d, ua.mat02(), ua.mat12() ); U_aniso_orth ua02( ua.mat00(), ua.mat11(), ua.mat22(), ua.mat01(), ua.mat02()+d, ua.mat12() ); U_aniso_orth ua12( ua.mat00(), ua.mat11(), ua.mat22(), ua.mat01(), ua.mat02(), ua.mat12()+d ); AtomShapeFn sfua ( co, "N", ua, 1.0 ); AtomShapeFn sfuax( co+Coord_orth(d,0.0,0.0), "N", ua, 1.0 ); AtomShapeFn sfuay( co+Coord_orth(0.0,d,0.0), "N", ua, 1.0 ); AtomShapeFn sfuaz( co+Coord_orth(0.0,0.0,d), "N", ua, 1.0 ); AtomShapeFn sfuao( co, "N", ua, 1.0+d ); AtomShapeFn sfua00( co, "N", ua00, 1.0 ); AtomShapeFn sfua11( co, "N", ua11, 1.0 ); AtomShapeFn sfua22( co, "N", ua22, 1.0 ); AtomShapeFn sfua01( co, "N", ua01, 1.0 ); AtomShapeFn sfua02( co, "N", ua02, 1.0 ); AtomShapeFn sfua12( co, "N", ua12, 1.0 ); sfua.agarwal_params() = params; for ( int i = 0; i < 50; i++ ) { Coord_orth c2 = co + Coord_orth( 0.11*(i%5-1.9), 0.13*(i%7-2.8), 0.15*(i%9-3.7) ); double f; std::vector g(11); Matrix c(11,11); sfua.rho_grad( c2, f, g ); test( "ATOMSF-AG", ( sfuax.rho(c2)-sfua.rho(c2))/d, g[0], 0.01 ); test( "ATOMSF-AG", ( sfuay.rho(c2)-sfua.rho(c2))/d, g[1], 0.01 ); test( "ATOMSF-AG", ( sfuaz.rho(c2)-sfua.rho(c2))/d, g[2], 0.01 ); test( "ATOMSF-AG", ( sfuao.rho(c2)-sfua.rho(c2))/d, g[3], 0.01 ); test( "ATOMSF-AG", (sfua00.rho(c2)-sfua.rho(c2))/d, g[5], 0.05 ); test( "ATOMSF-AG", (sfua11.rho(c2)-sfua.rho(c2))/d, g[6], 0.05 ); test( "ATOMSF-AG", (sfua22.rho(c2)-sfua.rho(c2))/d, g[7], 0.05 ); test( "ATOMSF-AG", (sfua01.rho(c2)-sfua.rho(c2))/d, g[8], 0.05 ); test( "ATOMSF-AG", (sfua02.rho(c2)-sfua.rho(c2))/d, g[9], 0.05 ); test( "ATOMSF-AG", (sfua12.rho(c2)-sfua.rho(c2))/d, g[10], 0.05 ); } } } // test spacegroups { const char *pgs[] = {"-P 1", "-P 2", "-P 2y", "-P 2x", "-P 2\"", "-P 2y\"", "-P 2x\"", "-P 2'", "-P2y'", "-P 2x'", "-P 2 2", "-P 2 2\"", "-P 2 2\"(y,z,x)", "-P 2 2\"(z,x,y)", "-P3", "-P 3 (y,z,x)", "-P 3 (z,x,y)", "-P 3 (-x,y,z)", "-P 3 (y,z,-x)", "-P 3 (z,-x,y)", "-P 3*", "-P 3* (-x,y,z)", "-P 3* (x,-y,z)", "-P 3* (x,y,-z)", "-P 3 2", "-P 3 2 (y,z,x)", "-P 3 2 (z,x,y)", "-P 3* 2", "-P 3* 2 (-x,y,z)", "-P 3* 2 (x,-y,z)", "-P 3* 2 (-x,-y,z)", "-P 3 2\"", "-P 3 2\"(z,x,y)", "-P 3 2\"(y,z,x)", "-P 3 2\"(-x,y,z)", "-P 3 2\"(z,-x,y)", "-P 3 2\"(y,z,-x)", "-P 4", "-P 4 (y,z,x)", "-P 4 (z,x,y)", "-P 4 2", "-P 4 2 (y,z,x)", "-P 4 2 (z,x,y)", "-P 6", "-P 6 (y,z,x)", "-P 6 (z,x,y)", "-P 6 2", "-P 6 2 (y,z,x)", "-P 6 2 (z,x,y)", "-P 2 2 3", "-P 4 2 3" }; std::vector hallsymbols; for ( int i = 0; i < data::sgdata_size; i++ ) hallsymbols.push_back( data::sgdata[i].hall ); for ( int i = 0; i < sizeof(pgs)/sizeof(pgs[0]); i++ ) hallsymbols.push_back( pgs[i] ); Cell cellc( Cell_descr( 37, 37, 37 ) ); Cell cellha( Cell_descr( 37, 37, 37, 120, 90, 90 ) ); Cell cellhb( Cell_descr( 37, 37, 37, 90, 120, 90 ) ); Cell cellhc( Cell_descr( 37, 37, 37, 90, 90, 120 ) ); Cell cellha1( Cell_descr( 37, 37, 37, 60, 90, 90 ) ); Cell cellhb1( Cell_descr( 37, 37, 37, 90, 60, 90 ) ); Cell cellhc1( Cell_descr( 37, 37, 37, 90, 90, 60 ) ); Cell cell; String symbol; Spacegroup sg; for ( int s = 0; s < hallsymbols.size(); s++ ) { try { symbol = hallsymbols[s]; sg = Spacegroup( Spgr_descr( symbol, Spgr_descr::Hall ) ); // identify trigonal/hexagonal groups cell = cellc; for ( int sym = 1; sym < sg.num_symops(); sym++ ) { if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == -1 ) || ( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == -1 ) ) cell = cellha; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == -1 ) || ( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == -1 ) ) cell = cellhb; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == -1 ) || ( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == -1 ) ) cell = cellhc; if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == 1 ) || ( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == 1 ) ) cell = cellha1; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == 1 ) || ( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == 1 ) ) cell = cellhb1; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == 1 ) || ( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == 1 ) ) cell = cellhc1; } for ( int i = 0; i < 100; i++ ) { HKL rfl( i%5-2, i%7-3, i%9-4 ); ftype s0 = rfl.invresolsq(cell); for ( int sym = 1; sym < sg.num_symops(); sym++ ) { ftype s1 = rfl.transform(sg.symop(sym)).invresolsq(cell); test( "SG "+symbol, s0, s1, 1.0e-12 ); } } Grid_sampling grid( sg, cell, Resolution( 4.0 ) ); Xmap xmap( sg, cell, grid ); } catch ( Message_base ) { test( "SG "+symbol, sg.spacegroup_number(), -1 ); } } } // test rotations { for ( ftype x = -1.0; x < 1.0; x += 0.02 ) for ( ftype y = -1.0; y < 1.0; y += 0.02 ) for ( ftype z = -1.0; z < 1.0; z += 0.02 ) { ftype s = x*x + y*y + z*z; if ( s < 1.0 ) { ftype w = sqrt( 1.0 - s ); Rotation rot( w, x, y, z ); Rotation rotinv = rot.inverse(); Rotation r1( rot.matrix() ); Rotation r2( rot.polar_ccp4() ); test( "ROT/MAT "+rot.format(), (rotinv*r1).abs_angle(), 0.0, 1.0e-6 ); test( "ROT/POL "+rot.format(), (rotinv*r2).abs_angle(), 0.0, 1.0e-6 ); } } /* Mat33<> mat1( -0.18332, 0.02511, -0.98273, 0.02184, -0.99932, -0.02960, -0.98281, -0.02689, 0.18265 ); Rotation r1( mat1 ); Mat33<> mat2( r1.matrix() ); Rotation r2( mat2 ); std::cout << mat1.format() << std::endl << r1.format() << std::endl << mat2.format() << std::endl << r2.format() << std::endl << std::endl; Rotation r1a( mat1 ); r1a.norm(); Mat33<> mat2a( r1a.matrix() ); Rotation r2a( mat2a ); Mat33<> mat3a( r2a.matrix() ); Rotation r3a( mat3a ); std::cout << mat1.format() << mat1.det() << std::endl << r1a.format() << std::endl << mat2a.format() << mat2a.det() << std::endl << r2a.format() << std::endl << mat3a.format() << mat3a.det() << std::endl << r3a.format() << std::endl << std::endl; Rotation r3(0.02,0.42,0.02,-0.50); std::cout << r3.format() << std::endl << Rotation(r3.matrix()).format() << std::endl; */ } return ( error_count == 0 ); } } // namespace clipper clipper/clipper/core/test_core.h000644 000765 000000 00000004707 11766652736 017162 0ustar00ccbwheel000000 000000 /*! \file lib/test_core.h Header file for clipper core self-test functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_TEST_CORE #define CLIPPER_TEST_CORE #include "clipper_test.h" namespace clipper { class Test_core : public Test_base { public: //! do the self-tests bool operator() (); }; } // namespace clipper #endif clipper/clipper/core/test_data.cpp000644 000765 000000 00000264151 11766652736 017477 0ustar00ccbwheel000000 000000 /* test_data.cpp: implementation file for clipper test data */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "test_data.h" namespace clipper { namespace data { double rnasecell[] = {64.8970,78.3230,38.7920,90.0000,90.0000,90.0000}; char rnasespgr[] = "P 2ac 2ab"; double rnasereso = 5.0; struct TESThkldata { int h,k,l; float f,s,a,b,c,d; }; TESThkldata rnasehkldata[] = { {0,0,2,29.2,87.7,0.01,-0,0,0}, {0,0,4,455.7,12.2,-65.09,-0,0,0}, {0,0,6,714.2,8.5,5.31,-0,0,0}, {0,1,1,1368.6,12.2,0,5.56,0,0}, {0,1,2,523.7,8.5,-0,-0.13,0,0}, {0,1,3,191,2.4,-0,-11.65,0,0}, {0,1,4,292.9,6.1,0,11.53,0,0}, {0,1,5,374.8,10.9,-0,-8.1,0,0}, {0,1,6,323.2,8.5,0,0.21,0,0}, {0,1,7,336.9,7.2,-0,-5.57,0,0}, {0,2,0,1485.6,17.1,-12.38,-0,0,0}, {0,2,1,1139.3,8.5,-9.22,-0,0,0}, {0,2,2,146.1,20.7,-0.77,-0,0,0}, {0,2,3,350.4,7.3,-0.09,-0,0,0}, {0,2,4,476.3,12.1,1.74,-0,0,0}, {0,2,5,103.1,2.4,-1.69,-0,0,0}, {0,2,6,243.3,4.8,6.89,-0,0,0}, {0,2,7,417.7,13.3,-16.66,-0,0,0}, {0,3,1,227.8,12.2,-0,-1.6,0,0}, {0,3,2,747.5,8.5,0,0.07,0,0}, {0,3,3,20.7,1.2,-0,-0.08,0,0}, {0,3,4,10.9,1.2,0,-0.32,0,0}, {0,3,5,397.7,8.5,-0,-1.59,0,0}, {0,3,6,670.4,10.9,-0,-0.26,0,0}, {0,3,7,534.7,10.9,0,2.3,0,0}, {0,4,0,471.4,6.1,-0.84,-0,0,0}, {0,4,1,248.4,12.2,0.38,-0,0,0}, {0,4,2,210.6,3.7,-8.84,-0,0,0}, {0,4,3,110.7,1.2,0.26,-0,0,0}, {0,4,4,216.1,3.6,0.72,-0,0,0}, {0,4,5,369.7,8.5,0.52,-0,0,0}, {0,4,6,241.9,3.6,-1.06,-0,0,0}, {0,4,7,182.2,2.4,-3.62,-0,0,0}, {0,5,1,415.1,8.5,-0,-29.92,0,0}, {0,5,2,197.1,2.4,-0,-0.55,0,0}, {0,5,3,111.8,2.4,0,5.59,0,0}, {0,5,4,140.8,2.4,0,-0.29,0,0}, {0,5,5,471.4,9.7,-0,-3.02,0,0}, {0,5,6,603.4,16.9,0,0.87,0,0}, {0,5,7,158,2.4,0,8.01,0,0}, {0,6,0,1390.9,12.2,-22.22,-0,0,0}, {0,6,1,132.6,2.4,-1.62,-0,0,0}, {0,6,2,193.3,2.4,-2.16,-0,0,0}, {0,6,3,223.5,4.9,1.36,-0,0,0}, {0,6,4,135.9,2.4,-7.14,-0,0,0}, {0,6,5,142.9,2.4,0.28,-0,0,0}, {0,6,6,15.7,2.4,0.31,-0,0,0}, {0,6,7,171.2,2.4,-5.76,-0,0,0}, {0,7,1,625,12.2,0,0.08,0,0}, {0,7,2,207.8,2.4,-0,-0.02,0,0}, {0,7,3,325.4,6.1,-0,-3.12,0,0}, {0,7,4,628,8.5,-0,-16.81,0,0}, {0,7,5,472,13.3,-0,-9.2,0,0}, {0,7,6,88.2,1.2,0,0.05,0,0}, {0,8,0,385.2,7.3,-18.35,-0,0,0}, {0,8,1,377.9,4.9,-2.97,-0,0,0}, {0,8,2,886.5,12.1,62.91,-0,0,0}, {0,8,3,287.5,6.1,0.19,-0,0,0}, {0,8,4,395,8.5,-5.48,-0,0,0}, {0,8,5,433,7.3,9.3,-0,0,0}, {0,8,6,292.1,4.8,-37.35,-0,0,0}, {0,9,1,108.1,1.2,0,2.84,0,0}, {0,9,2,525.4,12.1,0,0.23,0,0}, {0,9,3,293.4,6.1,0,0.19,0,0}, {0,9,4,173.1,3.6,0,0.57,0,0}, {0,9,5,436.3,7.3,-0,-2.15,0,0}, {0,9,6,410,7.2,-0,-0.54,0,0}, {0,10,0,10.9,6.1,0.15,-0,0,0}, {0,10,1,14.6,3.6,-0.22,-0,0,0}, {0,10,2,452.2,8.5,-11.34,-0,0,0}, {0,10,3,142.9,2.4,-6.06,-0,0,0}, {0,10,4,381,7.3,-0.81,-0,0,0}, {0,10,5,642.4,10.9,4.87,-0,0,0}, {0,11,1,77.6,2.4,0,0.21,0,0}, {0,11,2,93.3,2.4,0,-0.14,0,0}, {0,11,3,542.1,10.9,-0,-0.26,0,0}, {0,11,4,445.9,9.7,0,10.42,0,0}, {0,11,5,223.2,4.8,0,0.17,0,0}, {0,12,0,238.5,7.3,24.05,-0,0,0}, {0,12,1,130.7,2.4,2.01,-0,0,0}, {0,12,2,65.3,2.4,-0.08,-0,0,0}, {0,12,4,348.8,7.2,26.57,-0,0,0}, {0,13,1,72.5,2.4,0,2.07,0,0}, {0,13,2,235.6,4.8,0,0.08,0,0}, {0,13,3,414.1,8.5,-0,-49.34,0,0}, {0,13,4,517.2,10.9,0,0.73,0,0}, {0,14,0,588.2,16.9,2.04,-0,0,0}, {0,14,1,429.9,9.7,0.24,-0,0,0}, {0,14,2,26.6,3.6,0.78,-0,0,0}, {0,14,3,125.4,2.4,-6.07,-0,0,0}, {0,15,1,161.6,3.6,0,0.05,0,0}, {0,15,2,97.6,2.4,0,-0.06,0,0}, {1,0,1,129.2,6.1,0,1.42,0,0}, {1,0,2,406.8,6.1,-1.33,-0,0,0}, {1,0,3,9.7,2.4,-0,-0.06,0,0}, {1,0,4,295.3,6.1,-0.28,-0,0,0}, {1,0,5,346.9,7.3,0,1.6,0,0}, {1,0,6,283.3,6.1,-11.31,-0,0,0}, {1,0,7,170.3,3.6,0,0.79,0,0}, {1,1,1,386.3,6.1,2.57,-0.11,-0.45,0.23}, {1,1,2,339.8,6.1,-1.33,-3.81,3.49,-1.3}, {1,1,3,582.8,6.1,-10.31,-4.05,-3.72,-3.74}, {1,1,4,467.8,9.7,1.29,-0.24,-0.55,0.38}, {1,1,5,139.5,2.4,-2.02,-2.01,-0.46,-1.74}, {1,1,6,541.1,10.9,8.64,11.11,0.53,-3.76}, {1,1,7,422.6,6,1.41,3.07,0.15,-0.32}, {1,2,0,214.5,6.1,0,0.11,0,0}, {1,2,1,433.8,6.1,0.07,-0.11,-0.03,0.02}, {1,2,2,93.8,17,-0.27,-0.04,0.12,0.22}, {1,2,3,222.6,2.4,0.4,-1.61,1.38,0.36}, {1,2,4,432.5,6.1,-0.32,0.8,0.12,0.12}, {1,2,5,213.5,2.4,-0.08,-0.1,-0.01,-0.06}, {1,2,6,290.5,3.6,-21.13,10.63,-5.07,6.49}, {1,2,7,525.2,8.5,0.06,-8.51,2.34,0.66}, {1,3,0,342.4,6.1,-0,-5.24,0,0}, {1,3,1,430,6.1,-2.11,0.27,-0.53,-0.51}, {1,3,2,361.6,4.9,0.1,-1.42,0.55,0.15}, {1,3,3,841.7,8.5,-4.25,5.17,0.29,1.37}, {1,3,4,471.3,6.1,0.23,-1.35,0.77,2.63}, {1,3,5,605.1,8.5,16.61,-8.61,-3.84,4.99}, {1,3,6,280.7,2.4,-0.32,-0.92,0.38,-0.31}, {1,4,0,321.5,8.5,-0,-10.67,0,0}, {1,4,1,116.9,17,1.34,-0.3,-0.4,0.34}, {1,4,2,647.5,6.1,5.42,35.2,2.95,-0.92}, {1,4,3,235.9,2.4,7.29,7.79,0.47,-4.84}, {1,4,4,262.3,2.4,1.72,-17.01,5.54,1.13}, {1,4,5,50.9,1.2,-0.96,0.43,-0.23,0.1}, {1,4,6,205.6,2.4,1.69,1.42,2.13,-1.33}, {1,5,0,674.5,6.1,-0,-2.15,0,0}, {1,5,1,472.3,6.1,-3.35,1.06,-1.49,0.89}, {1,5,2,643.5,8.5,-6.1,13.27,1.33,1.54}, {1,5,3,223.6,2.4,-2.6,-2.64,0.08,-1.37}, {1,5,4,400.5,4.9,1.2,-1.52,-0.25,2.67}, {1,5,5,401,4.8,10.95,7.49,-0.28,-1.33}, {1,5,6,116.1,1.2,3.03,-4.71,0.73,1.69}, {1,5,7,190.6,2.4,0.91,0.96,-0.01,-0.09}, {1,6,0,53.5,1.2,-0,-0.42,0,0}, {1,6,1,166.7,2.4,5.09,-2.35,-1.56,2.06}, {1,6,2,155.6,2.4,-0.73,0.23,-0.19,0.33}, {1,6,3,402.1,10.9,0.02,-0.05,0.42,0.35}, {1,6,4,562.9,8.5,-1.87,-0.65,-0.33,-0.29}, {1,6,5,122.3,1.2,3.09,-3.26,0.12,2.49}, {1,6,6,161.9,1.2,-1.23,0.27,-0.12,0.77}, {1,6,7,136.2,1.2,-0.58,-3.86,1.91,-0.55}, {1,7,0,402.5,10.9,-0,-10.69,0,0}, {1,7,1,396.4,4.9,0.07,-0.46,0.16,0.14}, {1,7,2,534.7,12.2,0.64,0.67,0.02,-0.31}, {1,7,3,188.2,2.4,-4.2,4.86,0.04,1.55}, {1,7,4,173.4,1.2,-0.85,1.92,1.66,3.43}, {1,7,5,325.6,3.6,-2.92,-2.44,-0.79,-2.31}, {1,7,6,324.9,2.4,-8.48,-8.39,-0.01,-3.9}, {1,8,0,238.2,3.6,-0,-0.13,0,0}, {1,8,1,132.4,1.2,-0.13,-1.96,1.44,-0.27}, {1,8,2,365.5,4.9,5.76,14.55,3.92,-3.57}, {1,8,3,293.6,3.6,0.4,-0.92,0.43,0.29}, {1,8,4,77.5,1.2,0.34,0.44,0.08,-0.3}, {1,8,5,250.3,2.4,-0.33,-0.28,-0.01,-0.03}, {1,8,6,179.8,2.4,-1.45,-1.34,0.16,-0.6}, {1,9,0,78.9,1.2,-0,-3.32,0,0}, {1,9,1,103.2,1.2,0.08,0.17,-1.18,-0.57}, {1,9,2,252.4,2.4,0.22,-1.06,1.49,0.27}, {1,9,3,217,2.4,-20.15,2.6,-0.93,0.24}, {1,9,4,204.6,2.4,-3.65,-13.99,1.69,-1.03}, {1,9,5,761.3,10.9,-5.49,-2.47,-0.56,-0.84}, {1,9,6,109.7,1.2,0.29,0.96,0.02,-0.02}, {1,10,0,230.5,3.6,0,3.19,0,0}, {1,10,1,361.5,4.9,-2.24,14.11,2.49,0.22}, {1,10,2,337,3.6,-4.77,15.35,1.86,1.17}, {1,10,3,254.3,2.4,2.32,4.47,1.25,-1.53}, {1,10,4,327.8,3.6,-0.28,0.15,0.35,0.78}, {1,10,5,431,4.8,0.66,-2.6,1.05,0.33}, {1,11,0,37.6,2.4,-0,-0.68,0,0}, {1,11,1,315.1,3.6,-4.61,0.39,-1.27,0.12}, {1,11,2,444.5,4.8,0.68,-2.26,0.45,0.3}, {1,11,3,113.7,1.2,0.85,-1.34,0.02,0.09}, {1,11,4,211.4,2.4,4.86,6.04,0.49,-2.82}, {1,11,5,405.3,4.8,1.2,-0.64,0.41,1.54}, {1,12,0,323.2,4.8,0,42.78,0,0}, {1,12,1,256.6,2.4,6.63,1.87,-1.41,-1.3}, {1,12,2,414.9,4.8,1.6,0.38,-0.18,-0.1}, {1,12,3,461.7,4.8,-0.06,-0.31,-0.35,-0.52}, {1,12,4,143.6,1.2,-0.74,-3.67,0.42,-0.64}, {1,13,0,786,10.9,-0,-6.73,0,0}, {1,13,1,993.8,14.5,0.17,-0.33,0.01,0.01}, {1,13,4,442.4,4.8,-0.05,0.93,0.95,-1.03}, {1,14,0,22.9,3.6,0,0.38,0,0}, {1,14,1,601.3,7.2,-3.48,-0.29,-1.94,0.96}, {1,14,3,490.7,6,-1.95,1.03,-0.35,0.54}, {1,15,0,341.3,6,-0,-1.93,0,0}, {1,15,1,869.4,14.5,0.44,0.23,-0.42,-0.76}, {1,15,2,284.4,3.6,-0.46,-6.92,1.85,-0.32}, {2,0,0,615.4,6.1,-0.26,-0,0,0}, {2,0,1,350.9,6.1,-0,-10.85,0,0}, {2,0,2,93.8,14.6,-0.2,-0,0,0}, {2,0,3,305.3,4.9,-0,-20.16,0,0}, {2,0,4,82.6,1.2,-0.32,-0,0,0}, {2,0,5,282.6,3.6,-0,-24.07,0,0}, {2,0,6,107.7,1.2,12.98,-0,0,0}, {2,0,7,453.9,9.7,0,4.35,0,0}, {2,1,0,782.3,6.1,0.16,-0,0,0}, {2,1,1,166.9,8.5,-0.35,0.35,0.49,0}, {2,1,2,485.8,9.7,-0.14,-0.18,0.01,-0.05}, {2,1,3,172.7,1.2,-0.71,1.98,1.65,-0.03}, {2,1,4,302.5,3.6,-5.88,-5.46,-0.34,-0.9}, {2,1,5,160.1,2.4,11.63,-4.93,-3.56,3.8}, {2,1,6,367.9,4.8,3.85,2.07,-0.53,-0.98}, {2,2,0,64.6,20.7,-0.39,-0,0,0}, {2,2,1,269.2,6.1,0.09,0.38,-0.08,-0.27}, {2,2,2,411.5,6.1,-0.11,-0.18,0.27,0.02}, {2,2,3,467.1,9.7,-0.99,-0.91,-0.02,-0.38}, {2,2,4,253.9,2.4,-18.53,7.1,-6.63,5.64}, {2,2,5,403.8,4.9,0.57,0.03,-0.16,-0.56}, {2,2,6,210.5,2.4,4.5,14.42,4.52,-3.19}, {2,2,7,111,1.2,-0.35,0.48,0.03,0.05}, {2,3,0,248.5,6.1,0.59,-0,0,0}, {2,3,1,649.1,6.1,0.15,-0.06,-0.57,0.42}, {2,3,2,438.2,6.1,6.73,-1.03,-3.25,-0.35}, {2,3,3,520.5,6.1,-0.54,-0.17,-0.11,-0.15}, {2,3,4,188.2,2.4,4.63,2.45,-0.21,-0.48}, {2,3,5,66.7,1.2,3.55,-0.14,-0.77,0.13}, {2,3,6,398,4.8,0.06,0.59,0.05,-0.01}, {2,4,0,256.9,8.5,-6.68,-0,0,0}, {2,4,1,375,6.1,0.12,-0.02,-0.07,-0.11}, {2,4,2,856.6,8.5,-9.29,-9.01,-0.04,-1.4}, {2,4,3,367.1,3.6,-0.24,-0.33,0.04,-0.29}, {2,4,4,161.5,1.2,0.48,-0.06,-2.28,-1.77}, {2,4,5,391.4,3.6,7.89,0.56,-2.19,-0.77}, {2,4,6,240.7,2.4,3.24,4.64,0.84,-2.23}, 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{9,7,2,168,2.4,-1.71,-3.44,0.24,-0.98}, {9,7,3,282.5,3.6,0.09,-0.19,0.05,0.06}, {9,7,4,303.8,3.6,-0.1,0.08,-0.06,0.24}, {9,8,0,49.6,4.8,-0,-0.07,0,0}, {9,8,1,180,2.4,1.39,-0.6,-0.4,0.58}, {9,8,2,301.9,4.8,0.15,-1.13,0.67,0.37}, {9,8,3,518.8,8.4,3,1.15,-0.64,-0.67}, {9,9,0,213.7,4.8,0,4.26,0,0}, {9,9,1,575.9,8.5,-14.09,-1.71,-6.77,-0.83}, {9,9,2,623.9,8.4,-0.15,0.04,0.5,0.1}, {9,9,3,699.2,9.6,-2.1,-0.04,-1.17,0.08}, {9,10,0,63.9,3.6,0,0.61,0,0}, {9,10,1,265.4,3.6,3.63,-1.92,-0.41,0.29}, {9,10,2,689.6,9.6,-0.01,-0.13,0.34,-0.06}, {9,11,0,49.4,3.6,0,0.19,0,0}, {9,11,1,174.7,2.4,-0.05,-0.22,0.08,-0.02}, {10,0,0,38.7,6.1,0.38,-0,0,0}, {10,0,1,121,2.4,-0,-2.3,0,0}, {10,0,2,225,3.6,-15.35,-0,0,0}, {10,0,3,350.5,4.8,-0,-11.28,0,0}, {10,0,4,135.2,2.4,1.4,-0,0,0}, {10,1,0,393.4,7.3,-1.63,-0,0,0}, {10,1,1,142.8,1.2,-3.74,0.6,-1.67,0.52}, {10,1,2,323,3.6,7.9,-7.23,0.11,0.61}, {10,1,3,336,3.6,0.44,1.24,0.29,-0.98}, {10,1,4,630,8.4,-2.32,-1.62,-0.31,-0.81}, {10,2,0,447.9,8.5,-7.57,-0,0,0}, {10,2,1,544.6,8.5,-0.28,0.47,0.11,0.29}, {10,2,2,344.7,4.8,-4.45,-0.11,-3.85,-1.14}, {10,2,3,234.4,2.4,0.3,-0.07,-0.09,0.05}, {10,2,4,342.7,4.8,4.64,-3.87,-0.24,1.67}, {10,3,0,265,4.8,-2.94,-0,0,0}, {10,3,1,359.3,4.8,1.74,3.13,1.35,-3.08}, {10,3,2,443.8,6,0.95,1.11,0.1,-0.5}, {10,3,3,212.6,2.4,-0.08,0.28,0.02,0.01}, {10,3,4,242.5,2.4,1.03,0.78,-0.1,-0.55}, {10,4,0,428.2,8.5,-9.69,-0,0,0}, {10,4,1,506.8,7.3,3,1.22,-1.09,-0.99}, {10,4,3,253.6,2.4,-6.01,1.3,-1.72,0.73}, {10,4,4,422.1,4.8,-7.34,0.26,-0.99,0.15}, {10,5,0,91.9,3.6,0.84,-0,0,0}, {10,5,1,50.8,4.8,0.16,0.57,0.05,-0.03}, {10,5,2,238,2.4,3.84,-1.35,-1.93,0.89}, {10,5,3,503.4,7.2,3.2,-3.87,0.12,1.95}, {10,5,4,184.4,2.4,4.83,-1.26,-1.87,1.12}, {10,6,1,122,2.4,-1.68,1.59,0.11,0.53}, {10,6,2,26.6,6,-0.03,-0.05,-0.01,-0.04}, {10,6,3,346.3,3.6,-3.76,-2.93,-0.79,-2.33}, {10,7,0,273,6,-0.06,-0,0,0}, {10,7,1,233.1,3.6,-0.58,-0.12,-0.2,-0.13}, {10,7,2,211.2,3.6,1.86,1.39,-0.54,-0.67}, {10,7,3,406.3,4.8,-1.18,-0.82,-0.41,-0.91}, {10,8,0,251.1,4.8,-5.96,-0,0,0}, {10,8,1,644.4,9.7,-0.27,-1.71,1.44,0.82}, {10,8,2,221.9,3.6,-5.17,1.27,-0.48,0.1}, {10,9,0,37.4,4.8,-0.14,-0,0,0}, {10,9,1,393.1,6,-0.27,-0.13,-0.14,-0.18}, {10,9,2,139.8,2.4,0.28,0.13,0.45,0.3}, {11,0,1,375.9,7.3,-0,-3.57,0,0}, {11,0,2,152.2,2.4,-1.14,-0,0,0}, {11,0,4,662.9,13.3,-1.78,-0,0,0}, {11,1,0,265.9,4.8,-0,-13.97,0,0}, {11,1,1,72.5,2.4,0.05,0.01,-0.04,-0.22}, {11,1,2,163.1,2.4,0.12,0.28,0.46,-0.47}, {11,1,3,359.6,3.6,0.9,-1.28,0.25,0.23}, {11,1,4,184.4,2.4,0.69,-6.04,0.95,0.52}, {11,2,0,117.2,3.6,0,0.02,0,0}, {11,2,1,357.7,4.8,0.31,-0.35,-0.14,0.47}, {11,2,2,159.4,2.4,-0.11,0.22,0.12,0.12}, {11,2,3,503.2,9.7,-0.02,0.1,0.22,-0.02}, {11,3,0,870,25.4,0,0.27,0,0}, {11,3,1,196.9,2.4,-0.24,1.42,0.54,0.26}, {11,3,2,285,3.6,2.54,-11.95,4.22,1.97}, {11,3,3,19.3,3.6,0.1,0.42,0.08,-0.03}, {11,4,0,126.8,4.8,0,0.64,0,0}, {11,4,1,144.9,2.4,-0.36,0.54,-1.55,-0.45}, {11,4,2,317.5,3.6,0.18,1.05,0.77,-0.2}, {11,4,3,125.4,1.2,0.33,0.23,-1.07,0.42}, {11,5,0,206.5,4.8,0,5.32,0,0}, {11,5,1,280.1,3.6,0.09,-2.61,0.41,-0.02}, {11,5,2,290.8,4.8,0.18,0.18,-0,-0.07}, {11,5,3,512.3,7.2,-0.3,0.1,-0.08,0.06}, {11,6,0,414,8.4,-0,-0.32,0,0}, {11,6,1,433.2,6,-2.74,-9.78,3.07,-2.06}, {11,6,2,305.1,3.6,0.06,0.04,0.05,0.3}, {11,7,0,208.7,4.8,0,1.77,0,0}, {11,7,1,432.9,6,0.83,-2.2,0.27,0.14}, {11,7,2,499,7.2,-1.09,1.91,0.26,0.28}, {11,8,0,165.1,3.6,0,4.09,0,0}, {11,8,1,343.4,4.8,1.93,-4.61,1.8,1.9}, {12,0,0,457.5,12.1,-1.25,-0,0,0}, {12,0,1,505.6,9.7,0,3.34,0,0}, {12,0,2,253.3,3.6,-8.27,-0,0,0}, {12,1,0,755.6,14.5,0.33,-0,0,0}, {12,1,1,260.7,3.6,-0.74,0.15,-0.19,0.08}, {12,1,2,513.8,7.2,-1.17,-0.08,-0.65,-0.28}, {12,2,0,47.1,12.1,1.32,-0,0,0}, {12,2,1,451.3,6,-0.46,0.51,0.03,0.19}, {12,2,2,162.8,2.4,-0.11,0.18,-0.18,-0.03}, {12,3,0,774.6,15.7,7.24,-0,0,0}, {12,3,1,308.8,3.6,-1.33,-3.83,0.28,-0.19}, {12,3,2,531.7,8.4,0.21,-0.31,-0.02,0.31}, {12,4,0,518.6,10.9,-0.12,-0,0,0}, {12,4,1,259.3,3.6,-0.64,-0.22,-0.1,-0.24}, {12,4,2,653.2,10.8,-0.37,1.13,0.18,0.13}, {12,5,0,350.8,7.2,-16.35,-0,0,0}, {12,5,1,242.3,3.6,-6.99,-5.89,-0.02,-0.96}}; int rnasehkldata_size = sizeof( rnasehkldata ) / sizeof( rnasehkldata[0] ); struct TESTxyzdata { const char* element; float x,y,z,u_iso,occ; }; TESTxyzdata rnasexyzdata[] = { {"N",45.187,12.906,9.095,0.381,1}, {"O",42.435,14.184,8.265,0.725,1}, {"O",41.943,12.878,6.527,0.751,1}, {"C",42.812,13.495,7.237,0.716,1}, {"C",44.299,13.384,6.812,0.628,1}, {"C",45.241,12.515,7.674,0.452,1}, {"C",46.685,12.547,7.1,0.394,1}, {"O",47.612,13.255,7.476,0.323,1}, {"N",46.794,11.672,6.084,0.444,1}, {"C",48.093,9.185,6.279,0.39,1}, {"C",49.528,9.785,4.235,0.345,1}, {"C",48.253,10.056,5.021,0.423,1}, {"C",48.103,11.539,5.403,0.324,1}, {"C",48.199,12.621,4.353,0.371,1}, {"O",47.298,12.969,3.578,0.295,1}, {"N",49.407,13.203,4.322,0.314,1}, {"O",50.307,15.798,5.009,0.443,1}, {"C",50.798,15.174,3.823,0.309,1}, {"C",49.686,14.243,3.321,0.376,1}, {"C",50.037,13.673,1.946,0.372,1}, {"O",50.494,14.518,1.133,0.501,1}, {"N",49.876,12.516,1.386,0.289,1}, {"C",50.385,12.329,0.007,0.272,1}, {"C",51.491,11.238,0.211,0.245,1}, {"O",51.73,10.839,1.388,0.254,1}, {"N",51.932,10.774,-0.938,0.238,1}, {"C",53.4,7.466,-2.602,0.287,1}, {"O",51.293,8.136,-1.674,0.358,1}, {"C",52.564,8.674,-2.263,0.272,1}, {"C",52.967,9.734,-1.184,0.234,1}, {"C",54.232,10.484,-1.596,0.252,1}, {"O",54.092,11.564,-2.247,0.28,1}, {"N",55.4,10.028,-1.188,0.181,1}, {"C",58.59,12.293,-1.009,0.178,1}, {"C",57.502,10.963,0.829,0.174,1}, {"C",57.258,11.659,-0.505,0.178,1}, {"C",56.661,10.729,-1.577,0.143,1}, {"C",57.59,9.542,-1.997,0.126,1}, {"O",57.577,8.495,-1.285,0.134,1}, {"N",58.281,9.749,-3.068,0.119,1}, {"S",58.644,8.782,-6.092,0.165,1}, {"C",59.837,9.043,-4.746,0.142,1}, {"C",59.21,8.649,-3.442,0.103,1}, {"C",60.312,8.596,-2.377,0.112,1}, {"O",60.651,9.647,-1.84,0.16,1}, {"N",60.815,7.431,-2.09,0.132,1}, {"C",63.607,3.83,-0.269,0.105,1}, {"C",63.176,5.877,1.191,0.169,1}, {"C",63.43,5.308,-0.221,0.135,1}, {"C",62.261,5.661,-1.211,0.08,1}, {"C",61.937,7.18,-1.195,0.111,1}, {"C",63.176,8.04,-1.631,0.155,1}, {"O",63.948,8.686,-0.861,0.154,1}, {"N",63.363,8.068,-2.943,0.13,1}, {"O",63.713,9.243,-5.759,0.259,1}, {"C",64.674,8.507,-4.981,0.169,1}, {"C",64.514,8.842,-3.5,0.19,1}, {"C",64.317,10.294,-3.22,0.228,1}, {"O",65.387,10.965,-3.269,0.218,1}, {"N",63.169,10.881,-2.921,0.193,1}, {"C",61.602,12.757,-3.133,0.14,1}, {"C",62.995,12.289,-2.639,0.167,1}, {"C",63.211,12.599,-1.169,0.174,1}, {"O",63.29,13.785,-0.811,0.211,1}, {"N",63.302,11.641,-0.262,0.184,1}, {"C",60.774,11.852,2.374,0.187,1}, {"C",60.818,9.342,2.603,0.211,1}, {"C",61.313,10.545,1.786,0.189,1}, {"C",62.84,10.645,1.861,0.171,1}, {"C",63.485,11.896,1.176,0.195,1}, {"C",64.985,11.912,1.559,0.255,1}, {"O",65.787,11.418,0.738,0.244,1}, {"N",65.377,12.383,2.734,0.253,1}, {"C",65.547,13.634,4.727,0.287,1}, {"C",64.532,12.983,3.787,0.28,1}, {"C",66.753,12.736,4.607,0.245,1}, {"C",66.795,12.343,3.105,0.222,1}, {"C",67.258,10.934,2.971,0.167,1}, {"O",66.54,9.911,3.213,0.179,1}, {"N",68.557,10.718,2.673,0.205,1}, {"C",70.894,11.037,2.558,0.226,1}, {"C",69.548,11.794,2.401,0.245,1}, {"C",70.647,9.595,2.216,0.213,1}, {"C",69.137,9.388,2.567,0.172,1}, {"C",69.04,8.569,3.87,0.101,1}, {"O",69.036,7.364,3.707,0.129,1}, {"N",68.997,9.29,5.003,0.116,1}, {"O",71.736,11.345,6.212,0.266,1}, {"O",69.702,11.868,5.944,0.205,1}, {"C",70.522,11.17,6.519,0.263,1}, {"C",70.384,10.104,7.552,0.193,1}, {"C",69.09,9.366,7.421,0.169,1}, {"C",68.941,8.492,6.225,0.116,1}, {"C",67.573,7.764,6.267,0.132,1}, {"O",67.484,6.777,6.963,0.122,1}, {"N",66.525,8.231,5.537,0.14,1}, {"C",64.198,8.213,4.637,0.173,1}, {"C",65.261,7.483,5.499,0.138,1}, {"C",65.517,6.142,4.891,0.115,1}, {"O",64.95,5.016,5.254,0.131,1}, {"N",66.337,6.042,3.828,0.112,1}, {"C",68.026,3.62,1.336,0.151,1}, {"O",66.803,5.646,1.081,0.2,1}, {"C",67.634,4.924,1.96,0.117,1}, {"C",66.683,4.779,3.206,0.105,1}, 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{"C",25.702,26.348,5.483,0.175,1}, {"O",25.844,27.382,4.856,0.181,1}, {"N",26.087,26.129,6.699,0.177,1}, {"S",24.83,27.111,9.609,0.216,1}, {"C",25.787,28.063,8.333,0.181,1}, {"C",26.73,27.242,7.436,0.154,1}, {"C",27.914,26.73,8.276,0.182,1}, {"O",28.065,25.496,8.349,0.197,1}, {"O",28.487,27.688,8.839,0.213,1}, {"O",38.115,8.296,25.493,0.545,1}, {"O",40.251,8.969,26.756,0.589,1}, {"O",38.054,8.459,27.913,0.634,1}, {"O",38.578,10.575,26.544,0.637,1}, {"S",38.722,9.032,26.659,0.619,1}}; int rnasexyzdata_size = sizeof( rnasexyzdata ) / sizeof( rnasexyzdata[0] ); Test_data::Test_data() { Spacegroup spgr = Spacegroup( Spgr_descr( rnasespgr ) ); Cell cell = Cell( Cell_descr( rnasecell[0], rnasecell[1], rnasecell[2], rnasecell[3], rnasecell[4], rnasecell[5] ) ); Resolution reso( rnasereso - 1.0e-3 ); std::vector hkl; hklinfo.init( spgr, cell, reso, true ); fsig.init( hklinfo, hklinfo.cell() ); abcd.init( hklinfo, hklinfo.cell() ); datatypes::F_sigF fs; datatypes::ABCD hl; bool flag = true; for ( int i = 0; i < rnasehkldata_size; i++ ) { HKL hkl( rnasehkldata[i].h, rnasehkldata[i].k, rnasehkldata[i].l ); fs.f() = rnasehkldata[i].f; fs.sigf() = rnasehkldata[i].s; hl.a() = rnasehkldata[i].a; hl.b() = rnasehkldata[i].b; hl.c() = rnasehkldata[i].c; hl.d() = rnasehkldata[i].d; flag = flag && fsig.set_data( hkl, fs ); flag = flag && abcd.set_data( hkl, hl ); } std::vector v; for ( int i = 0; i < rnasexyzdata_size; i++ ) { Atom a = Atom::null(); a.set_element( rnasexyzdata[i].element ); a.set_coord_orth( Coord_orth( rnasexyzdata[i].x, rnasexyzdata[i].y, rnasexyzdata[i].z ) ); a.set_u_iso( rnasexyzdata[i].u_iso ); a.set_occupancy( rnasexyzdata[i].occ ); v.push_back(a); } atoms = Atom_list( v ); if ( flag == false ) Message::message( Message_warn( "Self test: error filling data." ) ); } } // namespace data } // namespace clipper clipper/clipper/core/test_data.h000644 000765 000000 00000006016 11766652736 017136 0ustar00ccbwheel000000 000000 /*! \file lib/test_data.h Header file for clipper test data functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_TEST_DATA #define CLIPPER_TEST_DATA #include "hkl_datatypes.h" namespace clipper { // data namespace namespace data { //! Class to return test data class Test_data { public: //! Null constructor: fills the arrays Test_data(); //! Return HKL_data class const HKL_data >& hkl_data_f_sigf() const { return fsig; } //! Return HKL_data class const HKL_data >& hkl_data_abcd() const { return abcd; } //! Return atom list const Atom_list& atom_list() const { return atoms; } private: HKL_info hklinfo; HKL_data > fsig; HKL_data > abcd; Atom_list atoms; }; } // namespace data } // namespace clipper #endif clipper/clipper/core/xmap.cpp000644 000765 000000 00000021043 11766652736 016463 0ustar00ccbwheel000000 000000 /* xmap.cpp: implementation file for crystal maps */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "xmap.h" #include "clipper_instance.h" namespace clipper { Message_ctor message_ctor_xmap( " [Xmap: constructed]" ); Mutex Xmap_cacheobj::mutex = Mutex(); Xmap_cacheobj::Xmap_cacheobj( const Key& xmap_cachekey ) : key( xmap_cachekey ) { Spacegroup spacegroup_( xmap_cachekey.spgr_descr() ); xtl_grid = xmap_cachekey.grid_sampling(); // Get the map grid - must contain ASU map_grid = asu_grid = Grid_range( xtl_grid, spacegroup_.asu_min(), spacegroup_.asu_max() ); map_grid.add_border(1); // Create the intergised symops (assumes legal grid) & // Precalculate shifts to index due to symmetry transformed grid steps int sym; nsym = spacegroup_.num_symops(); isymop.resize( nsym ); du.resize( nsym ); dv.resize( nsym ); dw.resize( nsym ); for ( sym = 0; sym < nsym; sym++ ) { Isymop op = Isymop( spacegroup_.symop(sym), xtl_grid ); isymop[sym] = op; du[sym] = map_grid.Grid::index( Coord_grid( op.rot()*Coord_grid(1,0,0) ) ); dv[sym] = map_grid.Grid::index( Coord_grid( op.rot()*Coord_grid(0,1,0) ) ); dw[sym] = map_grid.Grid::index( Coord_grid( op.rot()*Coord_grid(0,0,1) ) ); } // now store the symmetry permutations symperm.resize( nsym, nsym ); for ( int s1 = 0; s1 < nsym; s1++ ) for ( int s2 = 0; s2 < nsym; s2++ ) symperm( s1, s2 ) = spacegroup_.product_op( s1, s2 ); // Flag all non-ASU points in the grid with sym number + 1 Coord_grid base, rot; asu.clear(); asu.resize( map_grid.size(), 255 ); // set all non-asu flags to 255 for ( base = asu_grid.min(); !base.last(asu_grid); base.next(asu_grid) ) { for ( sym = 1; sym < nsym; sym++ ) { rot = base.transform(isymop[sym]).unit(xtl_grid); if ( asu_grid.in_grid( rot ) ) if ( asu[ map_grid.index( rot ) ] == 0 ) break; } if ( sym == nsym ) asu[ map_grid.index( base ) ] = 0; } for ( base = map_grid.min(); !base.last(map_grid); base.next(map_grid) ) if ( asu[ map_grid.index( base ) ] == 255 ) { for ( sym = 0; sym < nsym; sym++ ) { rot = base.transform(isymop[sym]).unit(xtl_grid); if ( asu_grid.in_grid( rot ) ) if ( asu[ map_grid.index( rot ) ] == 0 ) break; } asu[ map_grid.index( base ) ] = sym + 1; } } bool Xmap_cacheobj::matches( const Key& xmap_cachekey ) const { return key.spgr_descr().hash() == xmap_cachekey.spgr_descr().hash() && key.grid_sampling().nu() == xmap_cachekey.grid_sampling().nu() && key.grid_sampling().nv() == xmap_cachekey.grid_sampling().nv() && key.grid_sampling().nw() == xmap_cachekey.grid_sampling().nw(); } String Xmap_cacheobj::format() const { return key.spgr_descr().symbol_hall() + " " + key.grid_sampling().format(); } Xmap_base::FFTtype Xmap_base::default_type_ = Xmap_base::Sparse; /*! For later initialisation: see init() */ Xmap_base::Xmap_base() { Message::message( message_ctor_xmap ); } Xmap_base::Map_reference_coord& Xmap_base::Map_reference_coord::set_coord( const Coord_grid& pos ) { // use pos_ as a temporary variable to try out the current symop pos_ = map_->to_map_unit( pos.transform(map_->isymop[sym_]) ); if ( map_->asu_grid.in_grid( pos_ ) ) { index_ = map_->map_grid.index( pos_ ); if ( map_->asu[ index_ ] == 0 ) { pos_ = pos; return *this; } } map_->find_sym( pos, index_, sym_ ); // general case pos_ = pos; // store the unmodified coord return *this; } void Xmap_base::Map_reference_coord::edge() { int newsym = map_->asu[index_]-1; index_ = map_->map_grid.index( map_->to_map_unit( map_->map_grid.deindex(index_).transform( map_->isymop[newsym] ) ) ); sym_ = map_->cacheref.data().symperm( newsym, sym_ ); } /*! The Xmap is initialised with a given cell, spacegroup, and grid sampling. A unique assymetric unit (ASU) of grid cells is selected and will be used to store a unique set of data. If any of the parameters have null values, the existing values will be unchanged. The object will only be fully initialised once all parameters are available. \param spacegroup The spacegroup for the map \param cell The cell for the map \param grid_sam The grid sampling for the map, i.e. the sampling along each axis for one whole cell */ void Xmap_base::init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sam ) { // set parameters spacegroup_ = spacegroup; cell_ = cell; grid_sam_ = grid_sam; // check parameters if ( is_null() ) return; // get cache ref and fast access copies Xmap_cacheobj::Key key( spacegroup, grid_sam ); cacheref = ClipperInstantiator::instance().xmap_cache().cache( key ); asu = &(cacheref.data().asu[0]); isymop = &(cacheref.data().isymop[0]); du = &(cacheref.data().du[0]); dv = &(cacheref.data().dv[0]); dw = &(cacheref.data().dw[0]); asu_grid = cacheref.data().asu_grid; map_grid = cacheref.data().map_grid; nsym = cacheref.data().nsym; // store orthogonal conversions rt_grid_orth = RTop<>( cell_.matrix_orth()*grid_sam_.matrix_grid_frac() ); rt_orth_grid = rt_grid_orth.inverse(); } /*! \return true if the object has not been initalised. */ bool Xmap_base::is_null() const { return ( spacegroup_.is_null() || cell_.is_null() || grid_sam_.is_null() ); } /*! The multiplicity is the number of times the spacegroup operators map a particular grid point onto itself. This is required in order to properly weight map statistics so as to get the same result from just an ASU as using the whole cell. \param pos The coordinate of the grid point. \return The multiplicty of the point. */ int Xmap_base::multiplicity( const Coord_grid& pos ) const { int mult = 1; Coord_grid base = pos.unit(grid_sam_); for ( int sym = 1; sym < cacheref.data().nsym; sym++ ) if ( base.transform(isymop[sym]).unit(grid_sam_) == base ) mult++; return mult; } void Xmap_base::asu_error( const Coord_grid& pos ) const { std::cerr << "Failure to find grid coordinate " << pos.format() << std::endl; std::cerr << "Possible integer overflow or conversion from NaN" << std::endl; Message::message( Message_fatal( "Xmap: Internal map ASU error - " + cacheref.data().format() ) ); } // compile templates template class Xmap; template class Xmap; template class Xmap; template class Xmap; template class Xmap; template class Xmap; template class Xmap; template class Xmap; } // namespace clipper clipper/clipper/core/xmap.h000644 000765 000000 00000076111 11766652736 016136 0ustar00ccbwheel000000 000000 /*! \file lib/xmap.h Header file for crystal maps */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_XMAP #define CLIPPER_XMAP #include "fftmap.h" #include "fftmap_sparse.h" #include "derivs.h" namespace clipper { class Xmap_cacheobj { public: class Key { public: Key( const Spgr_descr& spgr_descr, const Grid_sampling& grid ) : spgr_descr_(spgr_descr), grid_sampling_(grid) {} const Spgr_descr& spgr_descr() const { return spgr_descr_; } const Grid_sampling& grid_sampling() const { return grid_sampling_; } private: Spgr_descr spgr_descr_; Grid_sampling grid_sampling_; }; Xmap_cacheobj( const Key& xmap_cachekey ); //!< construct entry bool matches( const Key& xmap_cachekey ) const; //!< compare entry String format() const; //!< string description // data Key key; //!< key Grid_sampling xtl_grid; //!< grid for the cell Grid_range asu_grid; //!< grid for the ASU Grid_range map_grid; //!< grid for the ASU, plus border int nsym; // number of symops std::vector asu; //!< ASU flag array std::vector isymop; //!< Integerised symops std::vector du, dv, dw; //!< symmetry grid shifts to index Array2d symperm; //!< Perumtation matrix of symops Mat33<> mat_grid_orth; //!< for backward compatibility static Mutex mutex; //!< thread safety }; //! Xmap_base: base for crystallographic map class /*! The crystallographic map class stores a map of arbitrary data type. Its main difference from a 3-d array is that the data extent appears to be infinite, and yet internally only a unique ASU is stored. Iterators provide efficient access to data. This base contains everything except the data, which is templated in the derived type Xmap */ class Xmap_base { public: enum FFTtype { Default, Normal, Sparse }; //!< FFT backend selection //! test if object has been initialised bool is_null() const; //! get the cell const Cell& cell() const { return cell_; } //! get the spacegroup const Spacegroup& spacegroup() const { return spacegroup_; } //! get the cell grid const Grid_sampling& grid_sampling() const { return grid_sam_; } //! get the ASU grid const Grid_range& grid_asu() const { return cacheref.data().asu_grid; } //! map coordinate from index /*! \param index The index. \return The corresponding grid coordinate. */ inline Coord_grid coord_of( const int& index ) const { return cacheref.data().map_grid.deindex( index ); } //! map index from coordinate /*! This does not check symmetry equivalents. \param coord The coordinate. \return The index, or -1 if it does not exist. */ inline int index_of( const Coord_grid& coord ) const { if ( cacheref.data().asu_grid.in_grid( coord ) ) { const int i = cacheref.data().map_grid.index( coord ); if ( asu[ i ] == 0 ) return i; } return -1; } //! function to pick right cell repeat for any grid coord Coord_grid to_map_unit( const Coord_grid& pos ) const { return pos.unit( grid_sam_ ); } //! return the orthogonal-to-grid coordinate operator (translation is zero) const RTop<>& operator_orth_grid() const { return rt_orth_grid; } //! return the grid-to-orthogonal coordinate operator (translation is zero) const RTop<>& operator_grid_orth() const { return rt_grid_orth; } //! convert map coordinate to orthogonal /*! \param cm The grid coordinate to be converted. \return The equivalent orthogonal coordinate. */ inline Coord_orth coord_orth( const Coord_map& cm ) const { return Coord_orth( rt_grid_orth.rot()*cm ); } //! convert orthogonal coordinate to map /*! \param co The orthogonal coordinate to be converted. \return The equivalent grid coordinate. */ inline Coord_map coord_map( const Coord_orth& co ) const { return Coord_map ( rt_orth_grid.rot()*co ); } //! (This method is for compatibility with NXmap - it always returns true) bool in_map( const Coord_grid& ) const { return true; } //! (This method is for compatibility with NXmap - it always returns true) template bool in_map( const Coord_map& cm ) const { return true; } //! get multiplicity of a map grid point int multiplicity( const Coord_grid& pos ) const; //! Map reference base class /*! This is a reference to an Map. It forms a base class for index-like and coordinate-like Map references. If you write a method which will work with either, then specify this instead of either of the derived classed. \internal */ class Map_reference_base { public: //! return the parent Xmap inline const Xmap_base& base_xmap() const { return *map_; } //! Get the index into the map data array inline const int& index() const { return index_; } //! Check for end of map bool last() const { return ( index_ >= map_->map_grid.size() ); } protected: //! pointer to map for which this Map_reference_index is defined const Xmap_base* map_; //! integer index_ into map data array int index_; }; //! Map reference with index-like behaviour /*! This is a reference to a map coordinate. It behaves like a simple index into the map, but can be easily converted into a coordinate as and when required. It also implements methods for iterating through the unique portion of a map. It is very compact, but coord() involves some overhead and loses any information concerning symmetry equivelents. \note The following methods are inherited from Map_reference_base but are documented here for convenience: base_xmap(), index(), last(). */ class Map_reference_index : public Map_reference_base { public: //! Null constructor Map_reference_index() {} //! Constructor: takes parent map explicit Map_reference_index( const Xmap_base& map ) { map_ = ↦ index_=0; next(); } //! Constructor: takes parent map and coord Map_reference_index( const Xmap_base& map, const Coord_grid& pos ) { map_ = ↦ int sym; map_->find_sym( pos, index_, sym ); } //! Get current grid coordinate inline Coord_grid coord() const { return map_->map_grid.deindex(index_); } //! Get current value of orthogonal coordinate inline const Coord_orth coord_orth() const { return Coord_orth( map_->rt_grid_orth.rot() * coord().coord_map() ); } //! Set current value of coordinate - optimised for nearby coords inline Map_reference_index& set_coord( const Coord_grid& pos ) { int sym; map_->find_sym( pos, index_, sym ); return *this; } //! Simple increment inline Map_reference_index& next() { do { index_++; if ( last() ) break; } while ( map_->asu[index_] != 0 ); return *this; } //! Index of neighbouring point /* Use for e.g. peak search. Valid for -1 <= du/dv/dw <= 1 only. \param du/dv/dw Coordinate offset. \return Map index. */ inline int index_offset(const int& du,const int& dv,const int& dw) const { int i = index_ + du*map_->du[0] + dv*map_->dv[0] + dw*map_->dw[0]; if ( map_->asu[i] != 0 ) { i = map_->map_grid.index( map_->to_map_unit( map_->map_grid.deindex(i).transform( map_->isymop[map_->asu[i]-1] ) ) ); } return i; } // inherited functions listed for documentation purposes //-- const Xmap_base& base_xmap() const; //-- const int& index() const; //-- bool last() const; }; //! Map reference with coordinate-like behaviour /*! This is a reference to a map coordinate. It behaves like a coordinate, but also stores the index of the corresponding point in the map, and the symmetry operator required to get there. It also implements methods for iterating through the a map. Since the current coordinate and symmetry are stored, coord() is fast. However, it requires 1 pointer and 5 words of storage. \note The following methods are inherited from Map_reference_base but are documented here for convenience: base_xmap(), index(), last(). */ class Map_reference_coord : public Map_reference_base { public: //! Null constructor Map_reference_coord() {} //! Constructor: takes parent map explicit Map_reference_coord( const Xmap_base& map ) { map_ = ↦ index_ = 0; next(); } //! Constructor: takes parent map and coord Map_reference_coord( const Xmap_base& map, const Coord_grid& pos ) { map_ = ↦ pos_ = pos; map_->find_sym( pos_, index_, sym_ ); } //! Get current value of coordinate inline const Coord_grid& coord() const { return pos_; } //! Get current value of orthogonal coordinate inline const Coord_orth coord_orth() const { return Coord_orth( map_->rt_grid_orth.rot() * coord().coord_map() ); } //! Get current symmetry operator inline const int& sym() const { return sym_; } //! Set current value of coordinate - optimised for nearby coords Map_reference_coord& set_coord( const Coord_grid& pos ); //! Simple increment /*! Use of this function resets the stored coordinate and sym */ inline Map_reference_coord& next() { sym_ = 0; do { index_++; if ( last() ) break; } while ( map_->asu[index_] != 0 ); pos_ = map_->map_grid.deindex(index_); return *this; } // Increment u,v,w inline Map_reference_coord& next_u() { pos_.u()++; index_ += map_->du[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< increment u inline Map_reference_coord& next_v() { pos_.v()++; index_ += map_->dv[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< increment v inline Map_reference_coord& next_w() { pos_.w()++; index_ += map_->dw[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< increment w inline Map_reference_coord& prev_u() { pos_.u()--; index_ -= map_->du[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< increment u inline Map_reference_coord& prev_v() { pos_.v()--; index_ -= map_->dv[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< decrement v inline Map_reference_coord& prev_w() { pos_.w()--; index_ -= map_->dw[sym_]; if (map_->asu[index_] != 0) edge(); return *this; } //!< decrement w //! Assignment operator from a coord inline Map_reference_coord& operator =( const Coord_grid& pos ) { return set_coord( pos ); } // inherited functions listed for documentation purposes //-- const Xmap_base& base_xmap() const; //-- const int& index() const; //-- bool last() const; protected: //! Current symop int sym_; //! Current coord Coord_grid pos_; //! Reset index for a different symop when we hit the map border void edge(); }; //! return a Map_reference_index for this map Map_reference_index first() const { return Map_reference_index( *this ); } //! return a Map_reference_coord for this map Map_reference_coord first_coord() const { return Map_reference_coord( *this ); } //! set/get default backend type static FFTtype& default_type() { return default_type_; } protected: ObjectCache::Reference cacheref; //!< object cache reference const unsigned char* asu; //!< fast access ptr const Isymop* isymop; //!< fast access ptr const int* du; //!< fast access ptr const int* dv; //!< fast access ptr const int* dw; //!< fast access ptr Grid_range asu_grid; //!< fast access copy Grid_range map_grid; //!< fast access copy int nsym; //!< fast access copy Cell cell_; //!< unit cell Spacegroup spacegroup_; //!< spacegroup Grid_sampling grid_sam_; //!< grid for the whole cell RTop<> rt_orth_grid; //!< orth->grid operator RTop<> rt_grid_orth; //!< grid->orth operator //! Null constructor, for later initialisation Xmap_base(); //! initialiser void init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sam ); inline void find_sym( const Coord_grid& base, int& index, int& sym ) const; void asu_error( const Coord_grid& pos ) const; static FFTtype default_type_; //!< default backend type friend class Xmap_base::Map_reference_base; friend class Xmap_base::Map_reference_index; friend class Xmap_base::Map_reference_coord; }; //! Xmap: actual crystallographic map class /*! The crystallographic map class stores a map of arbitrary data type. Its main difference from a 3-d array is that the data extent appears to be infinite, and yet internally only a unique ASU is stored. Iterators provide efficient access to data. This is derived from Xmap_base, and adds the templatised data itself and the methods which deal with it. \note The following methods are inherited from Xmap_base but are documented here for convenience: cell(), spacegroup(), grid_sampling(), grid_asu(), in_asu(), multiplicity(), to_map_unit(), first(), first_coord(). */ template class Xmap : public Xmap_base { public: //! Null constructor, for later initialisation Xmap() {} //! constructor: from spacegroup, cell, and grid Xmap( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sam ) { init( spacegroup, cell, grid_sam ); } //! initialiser: from spacegroup, cell, and grid void init( const Spacegroup& spacegroup, const Cell& cell, const Grid_sampling& grid_sam ) { Xmap_base::init( spacegroup, cell, grid_sam ); list.resize( cacheref.data().asu.size() ); } //! get data by Map_reference_index inline const T& operator[] (const Xmap_base::Map_reference_index& ix) const { return list[ix.index()]; } //! set data by Map_reference_index inline T& operator[] (const Xmap_base::Map_reference_index& ix) { return list[ix.index()]; } //! get data by Map_reference_coord inline const T& operator[] (const Xmap_base::Map_reference_coord& ix) const { return list[ix.index()]; } //! set data by Map_reference_coord inline T& operator[] (const Xmap_base::Map_reference_coord& ix) { return list[ix.index()]; } //! get a density value for an arbitrary position const T& get_data( const Coord_grid& pos ) const; //! set a density value for an arbitrary position void set_data( const Coord_grid& pos, const T& val ); //! get data by index (not recommended) inline const T& get_data( const int& index ) const; //! set data by index (not recommended) bool set_data( const int& index, const T& val ); //! get map value for fractional coord using supplied interpolator template T interp( const Coord_frac& pos ) const; //! get map value and grad for fractional coord using supplied interpolator template void interp_grad( const Coord_frac& pos, T& val, Grad_frac& grad ) const; //! get map value and curv for fractional coord using supplied interpolator template void interp_curv( const Coord_frac& pos, T& val, Grad_frac& grad, Curv_frac& curv ) const; //! get map value for map coord using supplied interpolator template T interp( const Coord_map& pos ) const; //! get map value and grad for map coord using supplied interpolator template void interp_grad( const Coord_map& pos, T& val, Grad_map& grad ) const; //! get map value and curv for map coord using supplied interpolator template void interp_curv( const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ) const; //! FFT from reflection list to map template void fft_from( const H& fphidata, const FFTtype type = Default ); //! FFT from map to reflection list template void fft_to ( H& fphidata, const FFTtype type = Default ) const; // inherited functions listed for documentation purposes //-- const Cell& cell() const; //-- const Spacegroup& spacegroup() const; //-- const Grid_sampling& grid_sampling() const; //-- const Grid_range& grid_asu() const; //-- inline Coord_grid coord_of( const int& index ) const; //-- inline int index_of( const Coord_grid& coord ) const; //-- const int multiplicity( const Coord_grid& pos ) const; //-- const Coord_grid to_map_unit( const Coord_grid& pos ) const; //-- const Map_reference_index first() const; //-- const Map_reference_coord first_coord() const; //! assignment operator: assigns a single value to the whole map const T& operator =( const T& value ); //! add another map to this one const Xmap& operator +=( const Xmap& other ); //! subtract another map from this one const Xmap& operator -=( const Xmap& other ); private: std::vector list; }; // implementations void Xmap_base::find_sym( const Coord_grid& base, int& index, int& sym ) const { // first deal with first symop, and cache for highest performance Coord_grid rot = to_map_unit( base ); if ( asu_grid.in_grid( rot ) ) { index = map_grid.index( rot ); if ( asu[ index ] == 0 ) { sym = 0; } else { sym = asu[ index ] - 1; index = map_grid.index( to_map_unit( base.transform(isymop[sym]) ) ); } } else { // now deal with other symops for ( sym = 1; sym < nsym; sym++ ) { rot = to_map_unit( base.transform( isymop[sym] ) ); if ( asu_grid.in_grid( rot ) ) { index = map_grid.index( rot ); if ( asu[ index ] == 0 ) return; } } index = 0; // redundent, to avoid compiler warnings asu_error( base ); } return; } /*! Accessing the data by coordinate, rather than by Map_reference_index or Map_reference_coord, involves a symmetry lookup and is therefore slow. Avoid using these methods when you can. */ template const T& Xmap::get_data( const Coord_grid& pos ) const { int index, sym; find_sym( pos, index, sym ); return list[ index ]; } /*! Accessing the data by coordinate, rather than by Map_reference_index or Map_reference_coord, involves a symmetry lookup and is therefore slow. Avoid using these methods when you can. */ template void Xmap::set_data( const Coord_grid& pos, const T& val ) { int index, sym; find_sym( pos, index, sym ); list[ index ] = val; } /*! Accessing the data by index, rather than by Map_reference_index or Map_reference_coord, is generally to be avoided since the indices do not start at zero and do not increase contiguously. These methods are only useful when a large number of references into a map must be stored, e.g. for sorting into density order. */ template const T& Xmap::get_data( const int& index ) const { return list[index]; } /*! Accessing the data by index, rather than by Map_reference_index or Map_reference_coord, is generally to be avoided since the indices do not start at zero and do not increase contiguously. These methods are only useful when a large number of references into a map must be stored, e.g. for sorting into density order. \return true if data was set, i.e. index is valid. */ template bool Xmap::set_data( const int& index, const T& val ) { if ( index >= 0 && index < list.size() ) if ( asu[index] == 0 ) { list[index] = val; return true; } return false; } /*! The value of the map at the desired non-grid fractional coordinate are calculated using the supplied interpolator template. \code Coord_frac f( u, v, w ); y = xmap.interp( f ); \endcode \param pos The fractional coord at which the density is to be calcuated. \return The value of the density at that point. */ template template T Xmap::interp( const Coord_frac& pos ) const { T val; I::interp( *this, pos.coord_map( grid_sam_ ), val ); return val; } /*! The value of the map at the desired non-grid fractional coordinate and its gradient are calculated using the supplied interpolator template. \param pos The fractional coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the fractional coordinates (see Cell::coord_orth). */ template template void Xmap::interp_grad( const Coord_frac& pos, T& val, Grad_frac& grad ) const { Grad_map g; I::interp_grad( *this, pos.coord_map( grid_sam_ ), val, g ); grad = g.grad_frac( grid_sam_ ); } /*! The value of the map at the desired non-grid fractional coordinate and its gradient and curvature are calculated using the supplied interpolator template. e.g. \param pos The fractional coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the fractional coordinates (see Cell::coord_orth). \param curv The interpolated curvature matrix with respect to the fractional coordinates (see Cell::coord_orth). */ template template void Xmap::interp_curv( const Coord_frac& pos, T& val, Grad_frac& grad, Curv_frac& curv ) const { Grad_map g; Curv_map c; I::interp_curv( *this, pos.coord_map( grid_sam_ ), val, g, c ); grad = g.grad_frac( grid_sam_ ); curv = c.curv_frac( grid_sam_ ); } /*! The value of the map at the desired non-grid map coordinate are calculated using the supplied interpolator template. \code Coord_map m( u, v, w ); y = xmap.interp( m ); \endcode \param pos The map coord at which the density is to be calcuated. \return The value of the density at that point. */ template template T Xmap::interp( const Coord_map& pos ) const { T val; I::interp( *this, pos, val ); return val; } /*! The value of the map at the desired non-grid map coordinate and its gradient are calculated using the supplied interpolator template. \param pos The map coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the map coordinates (see Cell::coord_orth). */ template template void Xmap::interp_grad( const Coord_map& pos, T& val, Grad_map& grad ) const { I::interp_grad( *this, pos, val, grad ); } /*! The value of the map at the desired non-grid map coordinate and its gradient and curvature are calculated using the supplied interpolator template. e.g. \param pos The map coord at which the density is to be calcuated. \param val The value of the density at that point. \param grad The interpolated gradient vector with respect to the map coordinates (see Cell::coord_orth). \param curv The interpolated curvature matrix with respect to the map coordinates (see Cell::coord_orth). */ template template void Xmap::interp_curv( const Coord_map& pos, T& val, Grad_map& grad, Curv_map& curv ) const { I::interp_curv( *this, pos, val, grad, curv ); } /*! An FFT is calculated using the provided reflection list of F_phi, and used to fill this map. The reflection list is unchanged. \param fphidata The reflection data list to use */ template template void Xmap::fft_from( const H& fphidata, const FFTtype type ) { if ( type == Sparse || ( type == Default && default_type() == Sparse ) ) { // make a sparse fftmap FFTmap_sparse_p1_hx fftmap( grid_sampling() ); // copy from reflection data typename H::HKL_reference_index ih; ffttype f, phi0, phi1; int sym; for ( ih = fphidata.first_data(); !ih.last(); fphidata.next_data( ih ) ) { f = fphidata[ih].f(); if ( f != 0.0 ) { phi0 = fphidata[ih].phi(); const HKL& hkl = ih.hkl(); fftmap.set_hkl( hkl, std::complex( f*cos(phi0), f*sin(phi0) ) ); for ( sym = 1; sym < spacegroup_.num_primops(); sym++ ) { phi1 = phi0 + hkl.sym_phase_shift( spacegroup_.symop(sym) ); fftmap.set_hkl( hkl.transform( isymop[sym] ), std::complex( f*cos(phi1), f*sin(phi1) ) ); } } } // require output ASU coords for ( Map_reference_index ix = first(); !ix.last(); ix.next() ) fftmap.require_real_data( ix.coord() ); // do fft fftmap.fft_h_to_x(1.0/cell().volume()); // fill map ASU for ( Map_reference_index ix = first(); !ix.last(); ix.next() ) (*this)[ix] = fftmap.real_data( ix.coord() ); } else { // make a normal fftmap FFTmap_p1 fftmap( grid_sampling() ); // copy from reflection data typename H::HKL_reference_index ih; ffttype f, phi0, phi1; int sym; for ( ih = fphidata.first_data(); !ih.last(); fphidata.next_data( ih ) ) { f = fphidata[ih].f(); if ( f != 0.0 ) { phi0 = fphidata[ih].phi(); const HKL& hkl = ih.hkl(); fftmap.set_hkl( hkl, std::complex( f*cos(phi0), f*sin(phi0) ) ); for ( sym = 1; sym < spacegroup_.num_primops(); sym++ ) { phi1 = phi0 + hkl.sym_phase_shift( spacegroup_.symop(sym) ); fftmap.set_hkl( hkl.transform( isymop[sym] ), std::complex( f*cos(phi1), f*sin(phi1) ) ); } } } // do fft fftmap.fft_h_to_x(1.0/cell().volume()); // fill map ASU for ( Map_reference_index ix = first(); !ix.last(); ix.next() ) (*this)[ix] = fftmap.real_data( ix.coord() ); } } /*! The Fourier transform of this map is calculated and used to fill a reflection list of F_phi. The map is unchanged. Arguably this should be part of hkl_data>. But that requires writing a specialisation of hkl_data for F_phi. This is simpler and imposes less demands on the compiler. \param fphidata The reflection data list to set. */ template template void Xmap::fft_to ( H& fphidata, const FFTtype type ) const { if ( type == Sparse || ( type == Default && default_type() == Sparse ) ) { // make a sparse fftmap FFTmap_sparse_p1_xh fftmap( grid_sampling() ); // copy from map data ffttype f; int sym; for ( Map_reference_index ix = first(); !ix.last(); ix.next() ) { f = (*this)[ix]; if ( f != 0.0 ) { fftmap.real_data( ix.coord() ) = f; for ( sym = 1; sym < cacheref.data().nsym; sym++ ) fftmap.real_data( ix.coord().transform( isymop[sym] ).unit( grid_sam_ ) ) = f; } } // require output ASU coords typename H::HKL_reference_index ih; for ( ih = fphidata.first(); !ih.last(); ih.next() ) fftmap.require_hkl( ih.hkl() ); // do fft fftmap.fft_x_to_h(cell().volume()); // fill data ASU for ( ih = fphidata.first(); !ih.last(); ih.next() ) { std::complex c = fftmap.get_hkl( ih.hkl() ); fphidata[ih].f() = std::abs(c); fphidata[ih].phi() = std::arg(c); } } else { // make a normal fftmap FFTmap_p1 fftmap( grid_sampling() ); // copy from map data ffttype f; int sym; for ( Map_reference_index ix = first(); !ix.last(); ix.next() ) { f = (*this)[ix]; if ( f != 0.0 ) { fftmap.real_data( ix.coord() ) = f; for ( sym = 1; sym < cacheref.data().nsym; sym++ ) fftmap.real_data( ix.coord().transform( isymop[sym] ).unit( grid_sam_ ) ) = f; } } // do fft fftmap.fft_x_to_h(cell().volume()); // fill data ASU typename H::HKL_reference_index ih; for ( ih = fphidata.first(); !ih.last(); ih.next() ) { std::complex c = fftmap.get_hkl( ih.hkl() ); fphidata[ih].f() = std::abs(c); fphidata[ih].phi() = std::arg(c); } } } /*! All values, including missing values, are overwritten by the value. \param value The value to which the map is to be set. */ template const T& Xmap::operator =( const T& value ) { // copy value into map for ( Map_reference_index im = first(); !im.last(); im.next() ) list[im.index()] = value; return value; } /*! The map grids and spacegroups must match. */ template const Xmap& Xmap::operator +=( const Xmap& other ) { if ( spacegroup().hash() != other.spacegroup().hash() || grid_sampling() != other.grid_sampling() ) Message::message( Message_fatal( "Xmap: map mismatch in +=" ) ); for ( Map_reference_index im = first(); !im.last(); im.next() ) list[im.index()] += other[im]; return (*this); } /*! The map grids and spacegroups must match. */ template const Xmap& Xmap::operator -=( const Xmap& other ) { if ( spacegroup().hash() != other.spacegroup().hash() || grid_sampling() != other.grid_sampling() ) Message::message( Message_fatal( "Xmap: map mismatch in -=" ) ); for ( Map_reference_index im = first(); !im.last(); im.next() ) list[im.index()] -= other[im]; return (*this); } } // namespace clipper #endif clipper/clipper/contrib/convolution_search.cpp000644 000765 000000 00000016665 11766652736 022150 0ustar00ccbwheel000000 000000 /* convolution_search.cpp: convolution search implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "convolution_search.h" #include "../core/map_interp.h" namespace clipper { // general forms // slow Convolution_search template bool Convolution_search_slow::operator() ( Xmap& result, const NXmap& srchval ) const { NX_operator nxop( result, srchval, RTop_orth::identity() ); return (*this)( result, srchval, nxop ); } template bool Convolution_search_slow::operator() ( Xmap& result, const NXmap& srchval, const NX_operator& nxop ) const { const Grid_sampling& g = result.grid_sampling(); // calculate extent of mask function in Xmap space Coord_frac cf; Range urange, vrange, wrange; typename NXmap::Map_reference_index inx; for ( inx = srchval.first(); !inx.last(); inx.next() ) if ( srchval[inx] != 0.0 ) { cf = nxop.coord_frac( inx.coord().coord_map() ); urange.include( cf.u() ); vrange.include( cf.v() ); wrange.include( cf.w() ); } cf = Coord_frac( urange.min(), vrange.min(), wrange.min() ); Coord_grid g0 = cf.coord_map( g ).coord_grid() - Coord_grid(1,1,1); cf = Coord_frac( urange.max(), vrange.max(), wrange.max() ); Coord_grid g1 = cf.coord_map( g ).coord_grid() + Coord_grid(1,1,1); Grid_range gm( g0, g1 ); // copy provided NXmap in new NXmap shadowing the xtal grid NXmap target( result.cell(), g, gm ); target = 0.0; typename NXmap::Map_reference_index in; Coord_map cm; for ( in = target.first(); !in.last(); in.next() ) { cm = nxop.coord_map( in.coord_orth().coord_frac( result.cell() ) ); if ( Interp_linear::can_interp( srchval, cm ) ) { Interp_linear::interp( srchval, cm, target[in] ); } } // now calculate the search function const Xmap& xmap = *xmp; typename Xmap::Map_reference_index pos; typename Xmap::Map_reference_coord i0, iu, iv, iw; T s; for ( pos = result.first(); !pos.last(); pos.next() ) { g0 = pos.coord() + gm.min(); g1 = pos.coord() + gm.max(); i0 = Xmap_base::Map_reference_coord( xmap, g0 ); s = 0.0; for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) { in.set_coord( iw.coord() - g0 ); s += xmap[iw] * target[in]; } result[pos] = s; } return true; } // fast Convolution_search template void Convolution_search_fft::init( const Xmap& xmap ) { vol = xmap.cell().volume(); rho1.init( xmap.grid_sampling() ); const Grid_sampling& g = xmap.grid_sampling(); T r; typename Xmap::Map_reference_coord i0( xmap, Coord_grid(0,0,0) ); typename Xmap::Map_reference_coord iu, iv, iw; for ( iu = i0; iu.coord().u() < g.nu(); iu.next_u() ) for ( iv = iu; iv.coord().v() < g.nv(); iv.next_v() ) for ( iw = iv; iw.coord().w() < g.nw(); iw.next_w() ) { r = xmap[iw]; rho1.real_data( iw.coord() ) = r; } rho1.fft_x_to_h( vol ); } template bool Convolution_search_fft::operator() ( Xmap& result, const NXmap& srchval ) const { NX_operator nxop( result, srchval, RTop_orth::identity() ); return (*this)( result, srchval, nxop ); } template bool Convolution_search_fft::operator() ( Xmap& result, const NXmap& srchval, const NX_operator& nxop ) const { const Grid_sampling& g = rho1.grid_real(); FFTmap_p1 map1( g ); // calculate extent of mask function in Xmap space Coord_frac cf; Range urange, vrange, wrange; typename NXmap::Map_reference_index inx; for ( inx = srchval.first(); !inx.last(); inx.next() ) if ( srchval[inx] != 0.0 ) { cf = nxop.coord_frac( inx.coord().coord_map() ); urange.include( cf.u() ); vrange.include( cf.v() ); wrange.include( cf.w() ); } cf = Coord_frac( urange.min(), vrange.min(), wrange.min() ); Coord_grid g0 = cf.coord_map( g ).coord_grid() - Coord_grid(1,1,1); cf = Coord_frac( urange.max(), vrange.max(), wrange.max() ); Coord_grid g1 = cf.coord_map( g ).coord_grid() + Coord_grid(1,1,1); // copy mask into grid, with offset Coord_grid c, cu; Coord_map cm; T f; for ( c.u() = g0.u(); c.u() <= g1.u(); c.u()++ ) for ( c.v() = g0.v(); c.v() <= g1.v(); c.v()++ ) for ( c.w() = g0.w(); c.w() <= g1.w(); c.w()++ ) { cm = nxop.coord_map( c.coord_frac( g ) ); if ( Interp_linear::can_interp( srchval, cm ) ) { Interp_linear::interp( srchval, cm, f ); cu = c.unit(g); map1.real_data( cu ) = f; } } // fft map1.fft_x_to_h( vol ); // calculate const Grid& gh = map1.grid_reci(); std::complex r1, f1; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { r1 = rho1.cplx_data( c ); f1 = map1.cplx_data( c ); map1.cplx_data( c ) = std::conj(f1)*r1; } // invert map1.fft_h_to_x( map1.grid_real().size() / pow( vol, 2 ) ); // store for ( typename Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = map1.real_data( ix.coord() ); return true; } // compile templates template class Convolution_search_slow; template class Convolution_search_slow; template class Convolution_search_fft; template class Convolution_search_fft; } // namespace clipper clipper/clipper/contrib/convolution_search.h000644 000765 000000 00000010403 11766652736 021575 0ustar00ccbwheel000000 000000 /*! \file convolution_search.h Header file for sample Convolution_search impelementation \ingroup g_convolution_search */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CONVOLUTION_SEARCH #define CLIPPER_CONVOLUTION_SEARCH #include "function_object_bases.h" namespace clipper { //! FFT-based Convolution_search implementation /*! \ingroup g_convolution_search This implementation is currently unoptimised, but much faster then the simple implementation. */ template class Convolution_search_slow : public Convolution_search_base { public: //! constructor Convolution_search_slow( const Xmap& xmap ) { init( xmap ); } //! constructor: shorthand for constructor+operator Convolution_search_slow( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ) { init( xmap ); (*this)( result, srchval, nxop ); } //! initialiser: initialise with the given target Xmap void init( const Xmap& xmap ) { xmp = ⟼ } bool operator() ( Xmap& result, const NXmap& srchval, const NX_operator& nxop ) const; bool operator() ( Xmap& result, const NXmap& srchval ) const; //!< \deprecated private: const Xmap* xmp; }; //! FFT-based Convolution_search implementation /*! \ingroup g_convolution_search This implementation is currently unoptimised, but much faster then the simple implementation. */ template class Convolution_search_fft : public Convolution_search_base { public: //! constructor Convolution_search_fft( const Xmap& xmap ) { init( xmap ); } //! constructor: shorthand for constructor+operator Convolution_search_fft( Xmap& result, const NXmap& srchval, const Xmap& xmap, const NX_operator& nxop ) { init( xmap ); (*this)( result, srchval, nxop ); } //! initialiser: initialise with the given target Xmap void init( const Xmap& xmap ); bool operator() ( Xmap& result, const NXmap& srchval, const NX_operator& nxop ) const; bool operator() ( Xmap& result, const NXmap& srchval ) const; //!< \deprecated private: ftype vol; FFTmap_p1 rho1; }; } // namespace clipper #endif clipper/clipper/contrib/edcalc.cpp000644 000765 000000 00000021714 11766652736 017446 0ustar00ccbwheel000000 000000 /* edcalc.cpp: Electron density calculation implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "edcalc.h" #include "../core/atomsf.h" namespace clipper { template bool EDcalc_mask::operator() ( Xmap& xmap, const Atom_list& atoms ) const { xmap = 0.0; const Cell& cell = xmap.cell(); const Grid_sampling& grid = xmap.grid_sampling(); Coord_orth xyz; Coord_grid g0, g1; Grid_range gd( cell, grid, radius_ ); typename Xmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { xyz = atoms[i].coord_orth(); g0 = xmap.coord_map( xyz ).coord_grid() + gd.min(); g1 = xmap.coord_map( xyz ).coord_grid() + gd.max(); i0 = typename Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( ( xyz - iw.coord_orth() ).lengthsq() < radius_*radius_ ) xmap[iw] = 1.0; } return true; } template bool EDcalc_mask::operator() ( NXmap& nxmap, const Atom_list& atoms ) const { nxmap = 0.0; Coord_orth xyz; Coord_grid g0, g1; g0 = Coord_map( nxmap.operator_orth_grid().rot() * Vec3<>(radius_,radius_,radius_) ).coord_grid(); Grid_range gd( -g0, g0 ); Grid_range box( Coord_grid(0,0,0), Coord_grid(nxmap.grid())-Coord_grid(1,1,1) ); typename NXmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { xyz = atoms[i].coord_orth(); g0 = nxmap.coord_map( xyz ).coord_grid() + gd.min(); g1 = nxmap.coord_map( xyz ).coord_grid() + gd.max(); i0 = typename NXmap::Map_reference_coord( nxmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( box.in_grid( iw.coord() ) ) if ( ( xyz - iw.coord_orth() ).lengthsq() < radius_*radius_ ) nxmap[iw] = 1.0; } return true; } template bool EDcalc_iso::operator() ( Xmap& xmap, const Atom_list& atoms ) const { xmap = 0.0; const Cell& cell = xmap.cell(); const Grid_sampling& grid = xmap.grid_sampling(); Coord_orth xyz; Coord_grid g0, g1; Grid_range gd( cell, grid, radius_ ); typename Xmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), atoms[i].u_iso(), atoms[i].occupancy() ); g0 = xmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.min(); g1 = xmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.max(); i0 = typename Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) xmap[iw] += sf.rho( iw.coord_orth() ); } for ( typename Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] *= xmap.multiplicity( ix.coord() ); return true; } template bool EDcalc_iso::operator() ( NXmap& nxmap, const Atom_list& atoms ) const { nxmap = 0.0; Coord_orth xyz; Coord_grid g0, g1; g0 = Coord_map( nxmap.operator_orth_grid().rot() * Vec3<>(radius_,radius_,radius_) ).coord_grid(); Grid_range gd( -g0, g0 ); Grid_range box( Coord_grid(0,0,0), Coord_grid(nxmap.grid())-Coord_grid(1,1,1) ); typename NXmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), atoms[i].u_iso(), atoms[i].occupancy() ); g0 = nxmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.min(); g1 = nxmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.max(); i0 = typename NXmap::Map_reference_coord( nxmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( box.in_grid( iw.coord() ) ) nxmap[iw] += sf.rho( iw.coord_orth() ); } return true; } template bool EDcalc_aniso::operator() ( Xmap& xmap, const Atom_list& atoms ) const { xmap = 0.0; const Cell& cell = xmap.cell(); const Grid_sampling& grid = xmap.grid_sampling(); Coord_orth xyz; Coord_grid g0, g1; Grid_range gd( cell, grid, radius_ ); typename Xmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { U_aniso_orth u( atoms[i].u_aniso_orth() ); if ( u.is_null() ) u = U_aniso_orth( atoms[i].u_iso() ); AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), u, atoms[i].occupancy() ); g0 = xmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.min(); g1 = xmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.max(); i0 = typename Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) xmap[iw] += sf.rho( iw.coord_orth() ); } for ( typename Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] *= xmap.multiplicity( ix.coord() ); return true; } template bool EDcalc_aniso::operator() ( NXmap& nxmap, const Atom_list& atoms ) const { nxmap = 0.0; Coord_orth xyz; Coord_grid g0, g1; g0 = Coord_map( nxmap.operator_orth_grid().rot() * Vec3<>(radius_,radius_,radius_) ).coord_grid(); Grid_range gd( -g0, g0 ); Grid_range box( Coord_grid(0,0,0), Coord_grid(nxmap.grid())-Coord_grid(1,1,1) ); typename NXmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { U_aniso_orth u( atoms[i].u_aniso_orth() ); if ( u.is_null() ) u = U_aniso_orth( atoms[i].u_iso() ); AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), u, atoms[i].occupancy() ); g0 = nxmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.min(); g1 = nxmap.coord_map( atoms[i].coord_orth() ).coord_grid() + gd.max(); i0 = typename NXmap::Map_reference_coord( nxmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( box.in_grid( iw.coord() ) ) nxmap[iw] += sf.rho( iw.coord_orth() ); } return true; } // compile templates template class EDcalc_mask; template class EDcalc_mask; template class EDcalc_iso; template class EDcalc_iso; template class EDcalc_aniso; template class EDcalc_aniso; } // namespace clipper clipper/clipper/contrib/edcalc.h000644 000765 000000 00000007175 11766652736 017120 0ustar00ccbwheel000000 000000 /*! \file edcalc.h Header file for sample Electron density calculation impelementation \ingroup g_edcalc */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_EDCALC #define CLIPPER_EDCALC #include "function_object_bases.h" namespace clipper { //! Atom mask calculation /*! \ingroup g_edcalc All points within the specified radius of an atom will be set to 1.0, all others will be set to 0.0. */ template class EDcalc_mask : public EDcalc_base { public: EDcalc_mask( const ftype radius = 2.5 ) : radius_(radius) {} bool operator() ( Xmap& xmap, const Atom_list& atoms ) const; bool operator() ( NXmap& nxmap, const Atom_list& atoms ) const; private: const ftype radius_; }; //! Isotropic electron density calculation /*! \ingroup g_edcalc */ template class EDcalc_iso : public EDcalc_base { public: EDcalc_iso( const ftype radius = 2.5 ) : radius_(radius) {} bool operator() ( Xmap& xmap, const Atom_list& atoms ) const; bool operator() ( NXmap& nxmap, const Atom_list& atoms ) const; private: const ftype radius_; }; //! Anisotropic electron density calculation /*! \ingroup g_edcalc */ template class EDcalc_aniso : public EDcalc_base { public: EDcalc_aniso( const ftype radius = 2.5 ) : radius_(radius) {} bool operator() ( Xmap& xmap, const Atom_list& atoms ) const; bool operator() ( NXmap& nxmap, const Atom_list& atoms ) const; private: const ftype radius_; }; } // namespace clipper #endif clipper/clipper/contrib/fffear.cpp000644 000765 000000 00000046632 11766652736 017472 0ustar00ccbwheel000000 000000 /* fffear.cpp: FFFear implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "fffear.h" #include "../core/map_interp.h" namespace clipper { // deprecated forms bool FFFear_slow_basic::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const { const Xmap& xmap = *xmp; Xmap::Map_reference_index pos; Xmap::Map_reference_coord i0, iu, iv, iw; NXmap::Map_reference_index in( srchval ); Coord_grid g0, g1, off0, off1, nx; float s; off0 = Coord_grid( srchval.grid().nu()/2, srchval.grid().nv()/2, srchval.grid().nw()/2 ); off1 = Coord_grid( srchval.grid().nu() - off0.u() - 1, srchval.grid().nv() - off0.w() - 1, srchval.grid().nw() - off0.w() - 1 ); for ( pos = result.first(); !pos.last(); pos.next() ) { g0 = pos.coord() - off0; g1 = pos.coord() + off1; i0 = Xmap_base::Map_reference_coord( *xmp, g0 ); s = 0.0; for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) { in.set_coord( iw.coord() - g0 ); s += srchwgt[in] * pow( xmap[iw] - srchval[in], 2 ); } result[pos] = s; } return true; } void FFFear_fft_basic::init( const Xmap& xmap ) { vol = xmap.cell().volume(); rho1.init( xmap.grid_sampling() ); rho2.init( xmap.grid_sampling() ); const Grid_sampling& g = xmap.grid_sampling(); float r; Xmap::Map_reference_coord i0( xmap, Coord_grid(0,0,0) ); Xmap::Map_reference_coord iu, iv, iw; for ( iu = i0; iu.coord().u() < g.nu(); iu.next_u() ) for ( iv = iu; iv.coord().v() < g.nv(); iv.next_v() ) for ( iw = iv; iw.coord().w() < g.nw(); iw.next_w() ) { r = xmap[iw]; rho1.real_data( iw.coord() ) = r; rho2.real_data( iw.coord() ) = r*r; } rho1.fft_x_to_h( vol ); rho2.fft_x_to_h( vol ); } bool FFFear_fft_basic::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const { const Grid_sampling& g = rho1.grid_real(); FFTmap_p1 map1( g ); FFTmap_p1 map2( g ); // copy mask into grid, with offset Coord_grid c0, c1, c; c0 = Coord_grid( srchval.grid().nu()/2, srchval.grid().nv()/2, srchval.grid().nw()/2 ); ftype f, w; ftype swff = 0.0; const Grid& gx = srchval.grid(); for ( c.u() = 0; c.u() < gx.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gx.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gx.nw(); c.w()++ ) { c1 = (c - c0).unit(g); f = srchval.get_data(c); w = srchwgt.get_data(c); map1.real_data( c1 ) = w; map2.real_data( c1 ) = w*f; swff += w*f*f; } // fft map1.fft_x_to_h( vol ); map2.fft_x_to_h( vol ); // calculate const Grid& gh = map1.grid_reci(); const ftype32 two = 2.0; std::complex ww, wf, r1, r2; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { r1 = rho1.cplx_data( c ); r2 = rho2.cplx_data( c ); ww = map1.cplx_data( c ); wf = map2.cplx_data( c ); map1.cplx_data( c ) = std::conj(ww)*r2 - two*std::conj(wf)*r1; } // invert map1.fft_h_to_x( 1.0 / vol ); // store ftype s = map1.grid_real().size() / vol; for ( Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = swff + s * map1.real_data( ix.coord() ); return true; } // general forms // slow fffear template bool FFFear_slow::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const { NX_operator nxop( result, srchval, RTop_orth::identity() ); return (*this)( result, srchval, srchwgt, nxop ); } template bool FFFear_slow::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const NX_operator& nxop ) const { const Grid_sampling& g = result.grid_sampling(); // calculate extent of mask function in Xmap space Coord_frac cf; Range urange, vrange, wrange; typename NXmap::Map_reference_index inx; for ( inx = srchwgt.first(); !inx.last(); inx.next() ) if ( srchwgt[inx] > 0.0 ) { cf = nxop.coord_frac( inx.coord().coord_map() ); urange.include( cf.u() ); vrange.include( cf.v() ); wrange.include( cf.w() ); } cf = Coord_frac( urange.min(), vrange.min(), wrange.min() ); Coord_grid g0 = cf.coord_map( g ).coord_grid() - Coord_grid(1,1,1); cf = Coord_frac( urange.max(), vrange.max(), wrange.max() ); Coord_grid g1 = cf.coord_map( g ).coord_grid() + Coord_grid(1,1,1); Grid_range gm( g0, g1 ); // copy provided NXmap in new NXmap shadowing the xtal grid NXmap target( result.cell(), g, gm ); NXmap weight( result.cell(), g, gm ); target = weight = 0.0; typename NXmap::Map_reference_index in; Coord_map cm; for ( in = target.first(); !in.last(); in.next() ) { cm = nxop.coord_map( in.coord_orth().coord_frac( result.cell() ) ); if ( Interp_linear::can_interp( srchval, cm ) && Interp_linear::can_interp( srchwgt, cm ) ) { Interp_linear::interp( srchval, cm, target[in] ); Interp_linear::interp( srchwgt, cm, weight[in] ); } } // now calculate the search function const Xmap& xmap = *xmp; typename Xmap::Map_reference_index pos; typename Xmap::Map_reference_coord i0, iu, iv, iw; T s; for ( pos = result.first(); !pos.last(); pos.next() ) { g0 = pos.coord() + gm.min(); g1 = pos.coord() + gm.max(); i0 = Xmap_base::Map_reference_coord( xmap, g0 ); s = 0.0; for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) { in.set_coord( iw.coord() - g0 ); s += weight[in] * pow( xmap[iw] - target[in], 2 ); } result[pos] = s; } return true; } // fast fffear template void FFFear_fft::init( const Xmap& xmap ) { cell = xmap.cell(); rho1.init( xmap.grid_sampling() ); rho2.init( xmap.grid_sampling() ); const Grid_sampling& g = xmap.grid_sampling(); T r; typename Xmap::Map_reference_coord i0( xmap, Coord_grid(0,0,0) ); typename Xmap::Map_reference_coord iu, iv, iw; for ( iu = i0; iu.coord().u() < g.nu(); iu.next_u() ) for ( iv = iu; iv.coord().v() < g.nv(); iv.next_v() ) for ( iw = iv; iw.coord().w() < g.nw(); iw.next_w() ) { r = xmap[iw]; rho1.real_data( iw.coord() ) = r; rho2.real_data( iw.coord() ) = r*r; } rho1.fft_x_to_h( cell.volume() ); rho2.fft_x_to_h( cell.volume() ); ffttype = Default; } template void FFFear_fft::set_fft_type( FFTtype type ) { ffttype = type; } template void FFFear_fft::set_resolution( Resolution reso ) { const Grid_sampling& g = rho1.grid_real(); const Grid& gr = rho1.grid_reci(); const ftype slim = reso.invresolsq_limit(); std::complex zero( 0.0, 0.0 ); Coord_grid ch( g.nu()/2, g.nv()/2, g.nw()/2 ); Coord_grid c; HKL hkl; for ( c.u() = 0; c.u() < gr.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gr.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gr.nw(); c.w()++ ) { hkl = HKL( ( c + ch ).unit( g ) - ch ); if ( hkl.invresolsq( cell ) > slim ) { rho1.cplx_data(c) = zero; rho2.cplx_data(c) = zero; } } } template bool FFFear_fft::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const { NX_operator nxop( result, srchval, RTop_orth::identity() ); return (*this)( result, srchval, srchwgt, nxop ); } template bool FFFear_fft::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const RTop_orth& rtop ) const { NX_operator nxop( result, srchval, rtop ); return (*this)( result, srchval, srchwgt, nxop ); } template bool FFFear_fft::operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const NX_operator& nxop ) const { if ( cell.is_null() ) Message::message( Message_fatal( "FFFear_fft uninitialised" ) ); const double vol = cell.volume(); // calculate extent of mask function in Xmap space const Grid_sampling& g = rho1.grid_real(); Coord_frac cf; Range urange, vrange, wrange; typename NXmap::Map_reference_index inx; for ( inx = srchwgt.first(); !inx.last(); inx.next() ) if ( srchwgt[inx] > 0.0 ) { cf = nxop.coord_frac( inx.coord().coord_map() ); urange.include( cf.u() ); vrange.include( cf.v() ); wrange.include( cf.w() ); } cf = Coord_frac( urange.min(), vrange.min(), wrange.min() ); Coord_grid g0 = cf.coord_map( g ).coord_grid() - Coord_grid(1,1,1); cf = Coord_frac( urange.max(), vrange.max(), wrange.max() ); Coord_grid g1 = cf.coord_map( g ).coord_grid() + Coord_grid(1,1,1); if ( ffttype == Normal || ffttype == Default ) { // NORMAL MAP CALCULATION FFTmap_p1 map1( g ), map2( g ); // copy mask into grid, with offset Coord_grid c, cu; Coord_map cm; T f, w; ftype64 swff = 0.0; for ( c.u() = g0.u(); c.u() <= g1.u(); c.u()++ ) for ( c.v() = g0.v(); c.v() <= g1.v(); c.v()++ ) for ( c.w() = g0.w(); c.w() <= g1.w(); c.w()++ ) { cm = nxop.coord_map( c.coord_frac( g ) ); if ( Interp_linear::can_interp( srchval, cm ) && Interp_linear::can_interp( srchwgt, cm ) ) { Interp_linear::interp( srchval, cm, f ); Interp_linear::interp( srchwgt, cm, w ); cu = c.unit(g); map1.real_data( cu ) = w; map2.real_data( cu ) = w*f; swff += w*f*f; } } // fft map1.fft_x_to_h( vol ); map2.fft_x_to_h( vol ); // calculate const Grid& gh = map1.grid_reci(); const ftype32 two = 2.0; std::complex ww, wf, r1, r2; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { r1 = rho1.cplx_data( c ); r2 = rho2.cplx_data( c ); ww = map1.cplx_data( c ); wf = map2.cplx_data( c ); map1.cplx_data( c ) = std::conj(ww)*r2 - two*std::conj(wf)*r1; } // invert map1.fft_h_to_x( map1.grid_real().size() / pow( vol, 2 ) ); // store for ( typename Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = swff + map1.real_data( ix.coord() ); } else { // if ffttype // SPARSE MAP CALCULATION FFTmap_sparse_p1_xh smap1( g ), smap2( g ); FFTmap_p1 map1( g ); // copy mask into grid, with offset Coord_grid c, cu; Coord_map cm; T f, w; ftype64 swff = 0.0; for ( c.u() = g0.u(); c.u() <= g1.u(); c.u()++ ) for ( c.v() = g0.v(); c.v() <= g1.v(); c.v()++ ) for ( c.w() = g0.w(); c.w() <= g1.w(); c.w()++ ) { cm = nxop.coord_map( c.coord_frac( g ) ); if ( Interp_linear::can_interp( srchval, cm ) && Interp_linear::can_interp( srchwgt, cm ) ) { Interp_linear::interp( srchval, cm, f ); Interp_linear::interp( srchwgt, cm, w ); if ( w > 0.0 ) { cu = c.unit(g); smap1.real_data( cu ) = w; smap2.real_data( cu ) = w*f; swff += w*f*f; } } } // require hkls const Grid& gh = map1.grid_reci(); Coord_grid ch( g.nu()/2, g.nv()/2, g.nw()/2 ); HKL hkl; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { const std::complex& r1 = rho1.cplx_data(c); const std::complex& r2 = rho2.cplx_data(c); if ( r1.real() != 0.0 || r1.imag() != 0.0 || r2.real() != 0.0 || r2.imag() != 0.0 ) { hkl = HKL( ( c + ch ).unit( g ) - ch ); smap1.require_hkl( hkl ); smap2.require_hkl( hkl ); } } // fft smap1.fft_x_to_h( vol ); smap2.fft_x_to_h( vol ); // calculate const ftype32 two( 2.0 ); std::complex ww, wf; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { const std::complex& r1 = rho1.cplx_data(c); const std::complex& r2 = rho2.cplx_data(c); if ( r1.real() != 0.0 || r1.imag() != 0.0 || r2.real() != 0.0 || r2.imag() != 0.0 ) { ww = smap1.cplx_data( c ); wf = smap2.cplx_data( c ); map1.cplx_data( c ) = std::conj(ww)*r2 - two*std::conj(wf)*r1; } else { map1.cplx_data( c ) = std::complex(0.0,0.0); } } // invert map1.fft_h_to_x( map1.grid_real().size() / pow( vol, 2 ) ); // store for ( typename Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = swff + map1.real_data( ix.coord() ); } // if ffttype return true; } // compile templates template class FFFear_slow; template class FFFear_slow; template class FFFear_fft; template class FFFear_fft; } // namespace clipper /* template void FFFear_fft::init( const Xmap& xmap, const NXmap& srchval, const NXmap& srchwgt ) { // initialise map init( xmap ); // initialise search function int n = 64; int n2 = n / 2; const Grid_sampling gfft(n,n,n); const Grid_sampling grcp(n+1,n+1,n+1); Coord_orth c0 = srchval.coord_orth( Coord_map(0.0,0.0,0.0) ); Coord_orth c1 = srchval.coord_orth( Coord_map(1.0,0.0,0.0) ); Coord_orth c2 = srchval.coord_orth( Coord_map(0.0,1.0,0.0) ); Coord_orth c3 = srchval.coord_orth( Coord_map(0.0,0.0,1.0) ); ftype d1 = c1.x() - c0.x(); ftype d2 = c2.y() - c0.y(); ftype d3 = c3.z() - c0.z(); ftype dr = ( fabs(c1.y()-c0.y())+fabs(c2.z()-c0.z())+fabs(c3.x()-c0.x()) + fabs(c1.z()-c0.z())+fabs(c2.x()-c0.x())+fabs(c3.y()-c0.y()) ); if ( d2 - d1 > 1.0e-6 || d3 - d1 > 1.0e-6 || dr > 1.0e-6 ) clipper::Message::message( clipper::Message_fatal( "FFFear_fft: NXmap noncubic" ) ); ftype d = ( d1 + d2 + d3 ) / 3.0; slim = 0.5 / d; sumwff = 0.0; ftype cx = ftype( n2 ); ftype sx = cx / slim; double volfft = gfft.size() * d * d * d; RTop<> rtnull = RTop<>::identity(); recip1.init( grcp, rtnull ); recip2.init( grcp, rtnull ); FFTmap_p1 wrk1( gfft ), wrk2( gfft ); int ni = srchval.grid().nu(); int ni2 = (ni-1)/2; for ( int u = 0; u < ni; u++ ) for ( int v = 0; v < ni; v++ ) for ( int w = 0; w < ni; w++ ) { Coord_grid ci( u, v, w ); Coord_grid cf( u-ni2, v-ni2, w-ni2 ); cf = cf.unit( gfft ); double f = srchval.get_data( ci ); double w = srchwgt.get_data( ci ); wrk1.real_data( cf ) = w; wrk2.real_data( cf ) = w*f; } wrk1.fft_x_to_h( volfft ); wrk2.fft_x_to_h( volfft ); for ( int h = -n2; h <= n2; h++ ) for ( int k = -n2; k <= n2; k++ ) for ( int l = -n2; l <= n2; l++ ) { HKL hkl( h, k, l ); Coord_grid cg( h+n2, k+n2, l+n2 ); recip1.set_data( cg, wrk1.get_hkl( hkl ) ); recip2.set_data( cg, wrk2.get_hkl( hkl ) ); } } template bool FFFear_fft::operator() ( Xmap& result, const RTop_orth& rtop ) const { if ( cell.is_null() ) Message::message( Message_fatal( "FFFear_fft uninitialised" ) ); const double vol = cell.volume(); const Grid_sampling& g = rho1.grid_real(); FFTmap_p1 map1( g ); // calculate int n = recip1.grid().nu()-1; int n2 = n / 2; ftype cx = ftype( n2 ); ftype sx = cx / slim; int gu0, gv0, gw0, gu1, gv1, gw1; T wu0, wv0, ww0, wu1, wv1, ww1; const Grid& gh = map1.grid_reci(); const Grid& gx = map1.grid_real(); const ftype32 two = 2.0; std::complex ww, wf, r1, r2; Coord_reci_orth cro; Coord_grid c; Coord_map cm; HKL hkl; ftype slim2 = slim*slim; for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) { hkl.h() = Util::mod( c.u() + gx.nu()/2, gx.nu() ) - gx.nu()/2; hkl.k() = Util::mod( c.v() + gx.nv()/2, gx.nv() ) - gx.nv()/2; hkl.l() = Util::mod( c.w() + gx.nw()/2, gx.nw() ) - gx.nw()/2; cro = hkl.coord_reci_orth( cell ); if ( Vec3<>::dot( cro, cro ) < slim2 ) { cm = ( Coord_map( sx * ( rtop.rot() * cro ) ) + Coord_map( cx, cx, cx ) ); gu0 = Util::intf( cm.u() ); gv0 = Util::intf( cm.v() ); gw0 = Util::intf( cm.w() ); gu1 = gu0 + 1; gv1 = gv0 + 1; gw1 = gw0 + 1; wu1 = cm.u() - floor( cm.u() ); wv1 = cm.v() - floor( cm.v() ); ww1 = cm.w() - floor( cm.w() ); wu0 = 1.0 - wu1; wv0 = 1.0 - wv1; ww0 = 1.0 - ww1; ww = (wu0*(wv0*(ww0*recip1.get_data(Coord_grid(gu0,gv0,gw0))+ ww1*recip1.get_data(Coord_grid(gu0,gv0,gw1)))+ wv1*(ww0*recip1.get_data(Coord_grid(gu0,gv1,gw0))+ ww1*recip1.get_data(Coord_grid(gu0,gv1,gw1))))+ wu1*(wv0*(ww0*recip1.get_data(Coord_grid(gu1,gv0,gw0))+ ww1*recip1.get_data(Coord_grid(gu1,gv0,gw1)))+ wv1*(ww0*recip1.get_data(Coord_grid(gu1,gv1,gw0))+ ww1*recip1.get_data(Coord_grid(gu1,gv1,gw1))))); wf = (wu0*(wv0*(ww0*recip2.get_data(Coord_grid(gu0,gv0,gw0))+ ww1*recip2.get_data(Coord_grid(gu0,gv0,gw1)))+ wv1*(ww0*recip2.get_data(Coord_grid(gu0,gv1,gw0))+ ww1*recip2.get_data(Coord_grid(gu0,gv1,gw1))))+ wu1*(wv0*(ww0*recip2.get_data(Coord_grid(gu1,gv0,gw0))+ ww1*recip2.get_data(Coord_grid(gu1,gv0,gw1)))+ wv1*(ww0*recip2.get_data(Coord_grid(gu1,gv1,gw0))+ ww1*recip2.get_data(Coord_grid(gu1,gv1,gw1))))); r1 = rho1.cplx_data( c ); r2 = rho2.cplx_data( c ); map1.cplx_data( c ) = std::conj(ww)*r2 - two*std::conj(wf)*r1; } } // invert map1.fft_h_to_x( map1.grid_real().size() / pow( vol, 2 ) ); // store for ( typename Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = sumwff + map1.real_data( ix.coord() ); return true; } */ clipper/clipper/contrib/fffear.h000644 000765 000000 00000014750 11766652736 017133 0ustar00ccbwheel000000 000000 /*! \file fffear.h Header file for sample fffear impelementation \ingroup g_fffear */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_FFFEAR #define CLIPPER_FFFEAR #include "function_object_bases.h" namespace clipper { //! Simple fffear implementation /*! \deprecated This is for testing purposes only, as it is very slow. The search target and weights are not handled generally in this implementation: The NXmaps are assumed to have a grid matching the map grid with the origin at the centre. */ class FFFear_slow_basic { public: //! constructor FFFear_slow_basic( const Xmap& xmap ) : xmp( &xmap ) {} //! constructor: shorthand for constructor+operator FFFear_slow_basic( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const Xmap& xmap ) : xmp( &xmap ) { (*this)( result, srchval, srchwgt ); } bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const; private: const Xmap* xmp; }; //! FFT-based fffear implementation /*! \deprecated This implementation is currently unoptimised, but much faster then the simple implementation. The search target and weights are not handled generally in this implementation: The NXmaps are assumed to have a grid matching the map grid with the origin at the centre. */ class FFFear_fft_basic { public: //! constructor FFFear_fft_basic( const Xmap& xmap ) { init( xmap ); } //! constructor: shorthand for constructor+operator FFFear_fft_basic( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const Xmap& xmap ) { init( xmap ); (*this)( result, srchval, srchwgt ); } //! initialiser: initialise with the given target Xmap void init( const Xmap& xmap ); bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const; private: ftype vol; FFTmap_p1 rho1; FFTmap_p1 rho2; }; //! FFT-based fffear implementation /*! \ingroup g_fffear This implementation is currently unoptimised, but much faster then the simple implementation. */ template class FFFear_slow : public FFFear_base { public: //! constructor FFFear_slow() {} //! constructor FFFear_slow( const Xmap& xmap ) { init( xmap ); } //! constructor: shorthand for constructor+operator FFFear_slow( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const Xmap& xmap, const NX_operator& nxop ) { init( xmap ); (*this)( result, srchval, srchwgt, nxop ); } //! initialiser: initialise with the given target Xmap void init( const Xmap& xmap ) { xmp = ⟼ } bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const NX_operator& nxop ) const; bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const; //!< \deprecated private: const Xmap* xmp; }; //! FFT-based fffear implementation /*! \ingroup g_fffear This implementation is currently unoptimised, but much faster then the simple implementation. */ template class FFFear_fft : public FFFear_base { public: enum FFTtype { Default, Normal, Sparse }; //!< FFT backend selection //! constructor FFFear_fft() {} //! constructor FFFear_fft( const Xmap& xmap ) { init( xmap ); } //! constructor: shorthand for constructor+operator FFFear_fft( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const Xmap& xmap, const NX_operator& nxop ) { init( xmap ); (*this)( result, srchval, srchwgt, nxop ); } //! initialiser: initialise with the given target Xmap void init( const Xmap& xmap ); void set_fft_type( FFTtype type ); //! option: fft backend void set_resolution( Resolution reso ); //! option: resolution cutoff bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const NX_operator& nxop ) const; //!< search for given target bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const RTop_orth& rtop ) const; //!< search for given target bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt ) const; //!< \deprecated private: Cell cell; FFTmap_p1 rho1, rho2; FFTtype ffttype; }; } // namespace clipper #endif clipper/clipper/contrib/function_object_bases.cpp000644 000765 000000 00000004407 11766652736 022563 0ustar00ccbwheel000000 000000 /* function_object_bases.cpp: implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "function_object_bases.h" namespace clipper { } // namespace clipper clipper/clipper/contrib/function_object_bases.h000644 000765 000000 00000027544 11766652736 022237 0ustar00ccbwheel000000 000000 /*! \file function_object_bases.h Header file for specifying interfaces to function objects \ingroup g_funcobj */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_FUNCTION_OBJECT_BASES #define CLIPPER_FUNCTION_OBJECT_BASES #include "../core/hkl_datatypes.h" #include "../core/xmap.h" #include "../core/nxmap_operator.h" namespace clipper { //! Base class for structure factor calculation methods /*! \ingroup g_funcobj */ template class SFcalc_base { public: //! Structure factor calculation function definition /*! In the implementations, this function will do the actual structure factor calculation. \param fphidata Fourier coefficients to be calculated. On output this holds the Fourier coefficients corresponding to the atomic model. \param atoms The atom selection from which the density is to be calculated. \return true on success. */ virtual bool operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const = 0; virtual ~SFcalc_base() {} //!< destructor }; //! Base class for electron density calculation methods /*! \ingroup g_funcobj */ template class EDcalc_base { public: //! Electron density calculation function definition /*! In the implementations, this function will do the actual electron density calculation. \param xmap Electron density map to be calculated. On output this holds the electron density map corresponding to the atomic model. \param atoms The atom selection from which the density is to be calculated. \return true on success. */ virtual bool operator() ( Xmap& xmap, const Atom_list& atoms ) const = 0; virtual bool operator() ( NXmap& nxmap, const Atom_list& atoms ) const = 0; virtual ~EDcalc_base() {} //!< destructor }; //! Base class for structure factor calculation vs observed methods /*! \ingroup g_funcobj */ template class SFcalc_obs_base { public: //! Structure factor calculation function definition /*! In the implementations, this function will do the actual structure factor calculation. \param fphidata Fourier coefficients to be calculated. On output this holds the Fourier coefficients corresponding to the atomic model. \param fo Observed data against which to reference the Fcalc, e.g. to fit scale and/or bulk solvent. \param atoms The atom selection from which the density is to be calculated. \return true on success. */ virtual bool operator() ( HKL_data >& fphi, const HKL_data >& fsig, const Atom_list& atoms ) = 0; virtual ~SFcalc_obs_base() {} //!< destructor }; //! Base class for structure factor weighting (sigmaa) methods /*! \ingroup g_funcobj */ template class SFweight_base { public: //! Flag values for different reflection purposes enum TYPE { NONE, SIGMAA, SCALE, BOTH }; //! Structure factor weighting (sigmaa) definition /*! In the implementations, this function will do the actual structure factor weighting calculation \param fb Output best map coefficients. \param fd Output difference map coefficients. \param phiw Output phase and figure-of-merit. \param fo Input observed structure factors. \param fc Input calculated map coefficients. \param flag Input flag indicating what to use this reflection for. \return true on success. */ virtual bool operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo, const HKL_data >& fc, const HKL_data& usage ) = 0; virtual ~SFweight_base() {} //!< destructor }; //! Base class for structure factor scaling methods /*! \ingroup g_funcobj */ template class SFscale_base { public: //! Structure factor scaling definition /*! In the implementations, this function will do the actual structure factor scaling calculation. \param fo Observed structure factors to be scaled. \param fc Calculated structure factors to scale against. \return true on success. */ virtual bool operator() ( HKL_data >& fo, const HKL_data >& fc ) = 0; //! Structure factor scaling definition /*! In the implementations, this function will do the actual structure factor scaling calculation. \param fc Calculated structure factors to be scaled. \param fo Observed structure factors to scale against. \return true on success. */ virtual bool operator() ( HKL_data >& fc, const HKL_data >& fo ) = 0; //! Structure factor scaling definition /*! In the implementations, this function will do the actual structure factor scaling calculation. \param fo Observed structure factors to be scaled. \return true on success. */ virtual bool operator() ( HKL_data >& fo ) = 0; virtual ~SFscale_base() {} //!< destructor }; //! Base class for map filtering calculation methods /*! \ingroup g_funcobj */ template class MapFilter_base { public: //! Map filtering function definition /*! In the implementations, this function will do the actual map filtering calculation. \param result On output this holds the filtered electron density. \param xmap Electron density map to be filtered. \return true on success. */ virtual bool operator() ( Xmap& result, const Xmap& xmap ) const = 0; virtual ~MapFilter_base() {} //!< destructor }; //! Base class for convolution search methods /*! \ingroup g_funcobj Note: that target map must be supplied in the constructor or initialiser. This allows precalculation of some of the coefficients required. The () operator performs an actual search in that map for a given target. */ template class Convolution_search_base { public: /*! In the implementations, this function will do the actual convolution search calculation. \param result The convolution search residual map, containing the value of the search function for each offset of the search model. The search function is a least squares residual, or may be a negative log likelihood, therefore it is positive and low values represent better fits. \param srchval Map of the target density for which to search. \param nxop Operator relating the coordinate frames of the search target and the crystallographic map, used to rotate the search target. \return true on success. */ virtual bool operator() ( Xmap& result, const NXmap& srchval, const NX_operator& nxop ) const = 0; virtual ~Convolution_search_base() {} //!< destructor }; //! Base class for Fast Fourier Feature recongition (FFFEAR) methods /*! \ingroup g_funcobj Note: that target map must be supplied in the constructor or initialiser. This allows precalculation of some of the coefficients required. The () operator performs an actual search in that map for a given target. */ template class FFFear_base { public: /*! In the implementations, this function will do the actual fffear calculation. \param result The fffear residual map, containing the value of the search function for each offset of the search model. The search function is a least squares residual, or may be a negative log likelihood, therefore it is positive and low values represent better fits. \param srchval Map of the target density for which to search. \param srchwgt Map of the target weights for each density point. \param nxop Operator relating the coordinate frames of the search target and the crystallographic map, used to rotate the search target. \return true on success. */ virtual bool operator() ( Xmap& result, const NXmap& srchval, const NXmap& srchwgt, const NX_operator& nxop ) const = 0; virtual ~FFFear_base() {} //!< destructor }; //! Base class for skeleton calculation methods /*! \ingroup g_funcobj */ template class Skeleton_base { public: //! Skeletonisation function definition /*! In the implementations, this function will do the actual skeletonisation. \param xskl int/short/char map. On input this may hold 1 for any grid point which is to be considered for skeletonisation, and 0 for any other point (e.g. low density, solvent) [This feaure may not be present in all implementations]. On output this map holds 1 for any grid point which is part of a skeleton ridge, and 0 for any point which is not. \param xmap float/double map. This map holds the actual electron density values for the map. \return true on success. */ virtual bool operator() ( Xmap& xskl, const Xmap& xmap ) const = 0; virtual ~Skeleton_base() {} //!< destructor }; //! Base class for origin matching calculation methods /*! \ingroup g_funcobj */ template class OriginMatch_base { public: //! Origin matching function definition /*! In the implementations, this function will do the actual origin matching. \param invert True if the phases must be inverted. \param shift The coordinate shift required to match the phases. \patam fphi1 The first set of map coefficients. \patam fphi2 The second set of map coefficients. \return true on success. */ virtual bool operator() ( bool& invert, Coord_frac& shift, const HKL_data >& fphi1, const HKL_data >& fphi2 ) const = 0; virtual ~OriginMatch_base() {} //!< destructor }; } // namespace clipper #endif clipper/clipper/contrib/Makefile.am000644 000765 000000 00000001615 12057357010 017536 0ustar00ccbwheel000000 000000 # Copyright 2002 # For licence conditions, see the file COPYING in the distribution. 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(i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "mapfilter.h" namespace clipper { /*! The filter function is constructed with the given filter. Scaling may also be optionally applied. This may be absolute, which just applies a scale factor to the result, or relative, which scales the filter relative to its own integral. Therefore, relative scaling with a scale factor of 1.0 gives an output map on the same scale as the input map. Note that the filter is not stored internally, and so must persist as long as the MapFilter is required. \param fltr The radial filter to apply. \param scale The scale factor to apply (default = 1.0). \param type The type of scaling to apply: NONE, Absolute, Relative. */ template MapFilter_slow::MapFilter_slow( const MapFilterFn_base& fltr, const ftype scale, const TYPE type ) : fltr_( &fltr ), scale_( scale ), type_( type ) {} template MapFilter_slow::MapFilter_slow( clipper::Xmap& result, const clipper::Xmap& xmap, MapFilterFn_base& fltr, const ftype scale, const TYPE type ) : fltr_( &fltr ), scale_( scale ), type_( type ) { (*this)( result, xmap ); } /*! Apply the filter to a given map. \param result The filtered map. \param xmap The map to be filtered. */ template bool MapFilter_slow::operator() ( clipper::Xmap& result, const clipper::Xmap& xmap ) const { const MapFilterFn_base& fltr = *fltr_; const Grid_sampling& g = xmap.grid_sampling(); result.init( xmap.spacegroup(), xmap.cell(), g ); // first determine the effective radius of the radial function const int nrad = 1000; const ftype drad = 0.25; int i; ftype r, sum[nrad]; for ( i = 0; i < nrad; i++ ) { r = drad * ( ftype(i) + 0.5 ); sum[i] = r*r*fabs(fltr(r)); } for ( i = 1; i < nrad; i++ ) sum[i] += sum[i-1]; for ( i = 0; i < nrad; i++ ) if ( sum[i] > 0.99*sum[nrad-1] ) break; ftype rad = drad * ( ftype(i) + 1.0 ); // now prepare a map from the filter Grid_range gm( xmap.cell(), g, rad ); NXmap flt( xmap.cell(), g, gm ); // calculate the filter typename NXmap::Map_reference_index in; ftype64 f000 = 0.0; for ( in = flt.first(); !in.last(); in.next() ) { r = fltr( sqrt( in.coord_orth().lengthsq() ) ); f000 += r; flt[in] = r; } // calc scale factor ftype scale = 1.0; if ( type_ == Absolute ) scale = scale_; if ( type_ == Relative ) scale = scale_ / f000; // now calculate the search function Coord_grid g0, g1; typename Xmap::Map_reference_index pos; typename Xmap::Map_reference_coord i0, iu, iv, iw; ftype s; for ( pos = result.first(); !pos.last(); pos.next() ) { g0 = pos.coord() + gm.min(); g1 = pos.coord() + gm.max(); i0 = Xmap_base::Map_reference_coord( xmap, g0 ); s = 0.0; for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) { in.set_coord( iw.coord() - g0 ); s += flt[in] * xmap[iw]; } result[pos] = scale * s; } return true; } /*! The filter function is constructed with the given filter. Scaling may also be optionally applied. This may be absolute, which just applies a scale factor to the result, or relative, which scales the filter relative to its own integral. Therefore, relative scaling with a scale factor of 1.0 gives an output map on the same scale as the input map. Note that the filter is not stored internally, and so must persist as long as the MapFilter is required. \param fltr The radial filter to apply. \param scale The scale factor to apply (default = 1.0). \param type The type of scaling to apply: NONE, Absolute, Relative. */ template MapFilter_fft::MapFilter_fft( const MapFilterFn_base& fltr, const ftype scale, const TYPE type ) : fltr_( &fltr ), scale_( scale ), type_( type ) {} template MapFilter_fft::MapFilter_fft( clipper::Xmap& result, const clipper::Xmap& xmap, MapFilterFn_base& fltr, const ftype scale, const TYPE type ) : fltr_( &fltr ), scale_( scale ), type_( type ) { (*this)( result, xmap ); } /*! Apply the filter to a given map. \param result The filtered map. \param xmap The map to be filtered. */ template bool MapFilter_fft::operator() ( clipper::Xmap& result, const clipper::Xmap& xmap ) const { const MapFilterFn_base& fltr = *fltr_; const Grid_sampling& g = xmap.grid_sampling(); // first determine the effective radius of the radial function const int nrad = 1000; const ftype drad = 0.25; int i; ftype r, sum[nrad]; for ( i = 0; i < nrad; i++ ) { r = drad * ( ftype(i) + 0.5 ); sum[i] = r*r*fabs(fltr(r)); } for ( i = 1; i < nrad; i++ ) sum[i] += sum[i-1]; for ( i = 0; i < nrad; i++ ) if ( sum[i] > 0.99*sum[nrad-1] ) break; ftype rad = drad * ( ftype(i) + 1.0 ); // make the fft maps FFTmap_p1 map( g ); FFTmap_p1 flt( g ); // fill the fft maps Coord_grid c, half( g.nu()/2, g.nv()/2, g.nw()/2 ); typename Xmap::Map_reference_coord i0( xmap, Coord_grid(0,0,0) ); typename Xmap::Map_reference_coord iu, iv, iw; ftype64 f000 = 0.0; for ( iu = i0; iu.coord().u() < g.nu(); iu.next_u() ) for ( iv = iu; iv.coord().v() < g.nv(); iv.next_v() ) for ( iw = iv; iw.coord().w() < g.nw(); iw.next_w() ) { c = (iw.coord() + half).unit(g) - half; r = sqrt( c.coord_frac(g).lengthsq(xmap.cell()) ); map.real_data( iw.coord() ) = xmap[iw]; if ( r < rad ) { r = fltr(r); f000 += r; flt.real_data( iw.coord() ) = r; } } // calc scale factor ftype32 scale = 1.0; if ( type_ == Absolute ) scale = scale_; if ( type_ == Relative ) scale = scale_ / f000; // fft flt.fft_x_to_h( xmap.cell().volume() ); map.fft_x_to_h( xmap.cell().volume() ); // do filter const Grid& gh = map.grid_reci(); for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) map.cplx_data( c ) = scale * map.cplx_data(c) * flt.cplx_data(c); // invert map.fft_h_to_x( map.grid_real().size() / pow( xmap.cell().volume(), 2 ) ); // store result.init( xmap.spacegroup(), xmap.cell(), g ); for ( typename Xmap::Map_reference_index ix = result.first(); !ix.last(); ix.next() ) result[ix] = map.real_data( ix.coord() ); return true; } /*! Apply the filter to a given map. \param result The filtered map. \param nxmap The map to be filtered. */ template bool MapFilter_fft::operator() ( clipper::NXmap& result, const clipper::NXmap& nxmap ) const { const MapFilterFn_base& fltr = *fltr_; const Grid& gnx = nxmap.grid(); // Now make fft grid compatible with this NXmap grid Grid_sampling nuvw( gnx.nu()+2, gnx.nv()+2, gnx.nw()+2 ); for ( int i = 0; i < 3; i++ ) { // find most efficient sampling int j, l, m, n, nbest = 0; ftype t, tbest = 1.0e12; for ( n = nuvw[i]; n < 2*nuvw[i]; n++ ) { if ( n % 2 == 0 ) { l = 0; // sum of factors (approx. log n) m = n; // what is left in factorisation for ( j = 2; j <= n; j++ ) while ( m%j == 0 ) { m /= j; l += j; } // FFT time O( n * l ) - introduce an extra n^2 for 3D. t = pow( ftype(n), 3 ) * ftype(l); if ( t < tbest ) { nbest = n; tbest = t; } } } nuvw[i] = nbest; } const Grid_sampling& g = nuvw; // Get grid skew matrix nxmap.operator_grid_orth().rot(); Coord_orth::zero(); RTop<> rtop( nxmap.operator_grid_orth().rot(), Coord_orth::zero() ); // make the fft maps FFTmap_p1 map( g ); FFTmap_p1 flt( g ); // fill fft map from nx map Coord_grid l( (g.nu()-gnx.nu())/2,(g.nv()-gnx.nv())/2,(g.nw()-gnx.nw())/2 ); Coord_grid h( l + gnx - Coord_grid(1,1,1) ); typedef NXmap::Map_reference_index MRI; for ( MRI ix = nxmap.first(); !ix.last(); ix.next() ) map.real_data( ix.coord()+l ) = nxmap[ix]; // mirror the remaining points Coord_grid iw, im; for ( iw.u() = 0; iw.u() < g.nu(); iw.u()++ ) for ( iw.v() = 0; iw.v() < g.nv(); iw.v()++ ) for ( iw.w() = 0; iw.w() < g.nw(); iw.w()++ ) { im = iw; if ( im.u() < l.u() ) im.u() = l.u() + ( l.u() - im.u() ); if ( im.v() < l.v() ) im.v() = l.v() + ( l.v() - im.v() ); if ( im.w() < l.w() ) im.w() = l.w() + ( l.w() - im.w() ); if ( im.u() > h.u() ) im.u() = h.u() + ( h.u() - im.u() ); if ( im.v() > h.v() ) im.v() = h.v() + ( h.v() - im.v() ); if ( im.w() > h.w() ) im.w() = h.w() + ( h.w() - im.w() ); map.real_data( iw ) = map.real_data( im ); } // first determine the effective radius of the radial function const int nrad = 1000; const ftype drad = 0.25; int i; ftype r, sum[nrad]; for ( i = 0; i < nrad; i++ ) { r = drad * ( ftype(i) + 0.5 ); sum[i] = r*r*fabs(fltr(r)); } for ( i = 1; i < nrad; i++ ) sum[i] += sum[i-1]; for ( i = 0; i < nrad; i++ ) if ( sum[i] > 0.99*sum[nrad-1] ) break; ftype rad = drad * ( ftype(i) + 1.0 ); // fill the radial function map Coord_grid c, half( g.nu()/2, g.nv()/2, g.nw()/2 ); ftype64 f000 = 0.0; for ( iw.u() = 0; iw.u() < g.nu(); iw.u()++ ) for ( iw.v() = 0; iw.v() < g.nv(); iw.v()++ ) for ( iw.w() = 0; iw.w() < g.nw(); iw.w()++ ) { c = (iw + half).unit(g) - half; r = sqrt( Coord_orth(rtop*c.coord_map()).lengthsq() ); if ( r < rad ) { r = fltr(r); f000 += r; flt.real_data( iw ) = r; } } // calc scale factor ftype32 scale = 1.0; if ( type_ == Absolute ) scale = scale_; if ( type_ == Relative ) scale = scale_ / f000; // fft flt.fft_x_to_h( 1.0 ); map.fft_x_to_h( 1.0 ); // do filter const Grid& gh = map.grid_reci(); for ( c.u() = 0; c.u() < gh.nu(); c.u()++ ) for ( c.v() = 0; c.v() < gh.nv(); c.v()++ ) for ( c.w() = 0; c.w() < gh.nw(); c.w()++ ) map.cplx_data( c ) = scale * map.cplx_data(c) * flt.cplx_data(c); // invert map.fft_h_to_x( map.grid_real().size() ); // store result.init( gnx, nxmap.operator_orth_grid() ); for ( MRI ix = nxmap.first(); !ix.last(); ix.next() ) result[ix] = map.real_data( ix.coord()+l ); return true; } // compile templates template class MapFilter_slow; template class MapFilter_slow; template class MapFilter_fft; template class MapFilter_fft; } // namespace clipper clipper/clipper/contrib/mapfilter.h000644 000765 000000 00000015232 11766652736 017661 0ustar00ccbwheel000000 000000 /*! \file mapfilter.h Header file for sample map filtering impelementation \ingroup g_mapf */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MAPFILTER #define CLIPPER_MAPFILTER #include "function_object_bases.h" namespace clipper { //! Base class for radial map filters class MapFilterFn_base { public: virtual ~MapFilterFn_base() {}; virtual ftype operator() ( const ftype& radius ) const = 0; }; //! Simple slow convolution-based radial mapfiltering implementation /*! This version is of course very slow, and is mainly provided so you can test the repcision of the fft version. \ingroup g_mapf */ template class MapFilter_slow : public MapFilter_base { public: //! Scaling modes enum TYPE { NONE, Absolute, Relative }; //! constructor MapFilter_slow( const MapFilterFn_base& fltr, const ftype scale = 1.0, const TYPE type = NONE ); //! constructor: shorthand for constructor+operator MapFilter_slow( clipper::Xmap& result, const clipper::Xmap& xmap, MapFilterFn_base& fltr, const ftype scale = 1.0, const TYPE type = NONE ); bool operator() ( clipper::Xmap& result, const clipper::Xmap& xmap ) const; private: const MapFilterFn_base* fltr_; ftype scale_; TYPE type_; }; //! Simple fft-based radial mapfiltering implementation /*! The FFT method is fast, and also gives good precision. The following example demonstrates how to use the MapFilter to calculate the local mean and local deviation of an electron density map, in 'xmap': \code // make squared map clipper::Xmap xmap2( xmap ); clipper::Xmap::Map_reference_index ix; for ( ix = xmap2.first(); !ix.last(); ix.next() ) xmap2[ix] = pow( xmap2[ix], 2.0 ); // now calculate local mean, local mean squared clipper::MapFilterFn_step fn( filter_radius ); clipper::MapFilter_fft fltr( fn, 1.0, clipper::MapFilter_fft::Relative ); clipper::Xmap lmean, lsigm; fltr( lmean, xmap ); fltr( lsigm, xmap2 ); // calculate std deviation for ( ix = lmean.first(); !ix.last(); ix.next() ) lsigm[ix] = sqrt( lsigm[ix] - pow( lmean[ix], 2.0 ) ); \endcode This would be a useful step in solvent mask determination, for example. \ingroup g_mapf */ template class MapFilter_fft : public MapFilter_base { public: //! Scaling modes enum TYPE { NONE, Absolute, Relative }; //! constructor MapFilter_fft( const MapFilterFn_base& fltr, const ftype scale = 1.0, const TYPE type = NONE ); //! constructor: shorthand for constructor+operator MapFilter_fft( clipper::Xmap& result, const clipper::Xmap& xmap, MapFilterFn_base& fltr, const ftype scale = 1.0, const TYPE type = NONE ); bool operator() ( clipper::Xmap& result, const clipper::Xmap& xmap ) const; bool operator() ( clipper::NXmap& result, const clipper::NXmap& nxmap ) const; private: const MapFilterFn_base* fltr_; ftype scale_; TYPE type_; }; //! Step-function radial map filter /*! \ingroup g_mapf */ class MapFilterFn_step : public MapFilterFn_base { public: //! constructor: takes radius for step function cutoff MapFilterFn_step( const ftype& radius ) : radius_( radius ) {} //! destructor MapFilterFn_step() {} //! evaluate radial step function: 1.0 if inside or 0.0 outside ftype operator() ( const ftype& radius ) const { return (radius bool OriginMatch::operator() ( bool& invert, clipper::Coord_frac& shift, const HKL_data >& fphi1, const HKL_data >& fphi2 ) const { const Spacegroup& oldspgr = fphi1.base_hkl_info().spacegroup(); const Cell& oldcell = fphi1.base_hkl_info().cell(); const Resolution& oldreso = fphi1.base_hkl_info().resolution(); // calc point group const Spgr_descr spgrdscr( oldspgr.generator_ops().pgrp_ops() ); const Spacegroup newspgr( spgrdscr ); // new cell and resolution const Cell newcell( oldcell ); const Resolution newreso( Util::max( limit, oldreso.limit() ) ); // new reflection list HKL_info hkls( newspgr, newcell, newreso, true ); HKL_data > fphi(hkls), fphiinv(hkls); HKL_info::HKL_reference_index ih; HKL hkl; datatypes::F_phi fp1, fp2; for ( ih = hkls.first(); !ih.last(); ih.next() ) { hkl = ih.hkl(); fp1 = fphi1[hkl]; fp2 = fphi2[hkl]; if ( !fp1.missing() && !fp2.missing() ) { fphi[ih].f() = fphiinv[ih].f() = fp1.f() * fp2.f(); fphi[ih].phi() = fp1.phi() - fp2.phi(); fphiinv[ih].phi() = fp1.phi() + fp2.phi(); } else { fphi[ih].f() = fphiinv[ih].f() = fphi[ih].phi() = fphiinv[ih].phi() = 0.0; } } // new map Grid_sampling oldgrid( newspgr, newcell, newreso ); Grid_sampling newgrid( ((oldgrid.nu()+11)/12)*12, ((oldgrid.nv()+11)/12)*12, ((oldgrid.nw()+11)/12)*12 ); Xmap xmap( newspgr, newcell, newgrid ); Xmap::Map_reference_index ix; // search for highest peak T mapmax = 0.0; invert = false; shift = Coord_frac( 0.0, 0.0, 0.0 ); { xmap.fft_from( fphi ); for ( ix = xmap.first(); !ix.last(); ix.next() ) if ( xmap[ix] > mapmax ) { mapmax = xmap[ix]; shift = ix.coord().coord_frac( newgrid ); invert = false; } } if ( oldspgr.invariant_under_change_of_hand() ) { xmap.fft_from( fphiinv ); for ( ix = xmap.first(); !ix.last(); ix.next() ) if ( xmap[ix] > mapmax ) { mapmax = xmap[ix]; shift = ix.coord().coord_frac( newgrid ); invert = true; } } // check against symmetry restrictions // return the shift return true; } // compile templates template class OriginMatch; template class OriginMatch; } // namespace clipper clipper/clipper/contrib/originmatch.h000644 000765 000000 00000006275 11766652736 020211 0ustar00ccbwheel000000 000000 /*! \file originmatch.h Header file for origin matching function object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_ORIGINMATCH #define CLIPPER_ORIGINMATCH #include "function_object_bases.h" namespace clipper { //! Origin matching method using fast translation function. /*! Perform origin matching by performing a fast translation function. Both hands are tested if possible. \ingroup g_funcobj */ template class OriginMatch : public OriginMatch_base { public: //! constructor OriginMatch( const ftype resol_limit = 0.1 ) : limit(resol_limit) {} //! constructor: shorthand for constructor+operator OriginMatch( bool& invert, Coord_frac& shift, const HKL_data >& fphi1, const HKL_data >& fphi2, const ftype resol_limit = 0.1 ) : limit(resol_limit) { (*this)( invert, shift, fphi1, fphi2 ); } bool operator() ( bool& invert, Coord_frac& shift, const HKL_data >& fphi1, const HKL_data >& fphi2 ) const; private: ftype limit; }; } // namespace clipper #endif clipper/clipper/contrib/sfcalc.cpp000644 000765 000000 00000017342 11766652736 017470 0ustar00ccbwheel000000 000000 /* sfcalc.cpp: Structure factor calculation implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "sfcalc.h" #include "../core/atomsf.h" namespace clipper { template bool SFcalc_iso_sum::operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const { const HKL_info& hkls = fphidata.base_hkl_info(); const Cell& cell = fphidata.base_cell(); const Spacegroup& spgr = hkls.spacegroup(); fphidata = datatypes::F_phi( std::complex( 0.0, 0.0 ) ); HKL_info::HKL_reference_index ih; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), atoms[i].u_iso(), atoms[i].occupancy() ); for ( int j = 0; j < spgr.num_symops(); j++ ) { Coord_frac uvw = atoms[i].coord_orth().coord_frac( cell ).transform( spgr.symop(j) ); for ( ih = hkls.first(); !ih.last(); ih.next() ) { T phi = Util::twopi() * (ih.hkl().coord_reci_frac()*uvw); fphidata[ih] = std::complex(fphidata[ih]) + T( sf.f(ih.invresolsq()) ) * std::complex( cos(phi), sin(phi) ); } } } return true; } template bool SFcalc_aniso_sum::operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const { const HKL_info& hkls = fphidata.base_hkl_info(); const Cell& cell = fphidata.base_cell(); const Spacegroup& spgr = hkls.spacegroup(); fphidata = datatypes::F_phi( std::complex( 0.0, 0.0 ) ); HKL_info::HKL_reference_index ih; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { for ( int j = 0; j < spgr.num_symops(); j++ ) { Atom atom( atoms[i] ); atom.transform( spgr.symop(j).rtop_orth( cell ) ); AtomShapeFn sf( atom ); Coord_frac uvw = atom.coord_orth().coord_frac( cell ); for ( ih = hkls.first(); !ih.last(); ih.next() ) { T phi = Util::twopi() * (ih.hkl().coord_reci_frac()*uvw); fphidata[ih] = std::complex(fphidata[ih]) + T(sf.f(ih.hkl().coord_reci_orth(cell))) * std::complex( cos(phi), sin(phi) ); } } } return true; } template bool SFcalc_iso_fft::operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const { const HKL_info& hkls = fphidata.base_hkl_info(); const Cell& cell = fphidata.base_cell(); const Spacegroup& spgr = hkls.spacegroup(); const Grid_sampling grid( spgr, cell, hkls.resolution(), rate_ ); Xmap xmap( spgr, cell, grid ); Coord_frac uvw, duvw; Coord_grid g0, g1; Grid_range gd( cell, grid, radius_ ); Xmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), atoms[i].u_iso() + uadd_, atoms[i].occupancy() ); uvw = atoms[i].coord_orth().coord_frac( cell ); g0 = uvw.coord_grid( grid ) + gd.min(); g1 = uvw.coord_grid( grid ) + gd.max(); i0 = Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) xmap[iw] += sf.rho( iw.coord_orth() ); } for ( Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] *= xmap.multiplicity( ix.coord() ); xmap.fft_to( fphidata ); if ( uadd_ != 0.0 ) { ftype u = Util::twopi2()*uadd_; for ( HKL_info::HKL_reference_index ih = fphidata.first_data(); !ih.last(); fphidata.next_data( ih ) ) fphidata[ih].scale( exp( u * ih.invresolsq() ) ); } return true; } template bool SFcalc_aniso_fft::operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const { const HKL_info& hkls = fphidata.base_hkl_info(); const Cell& cell = fphidata.base_cell(); const Spacegroup& spgr = hkls.spacegroup(); const Grid_sampling grid( spgr, cell, hkls.resolution(), rate_ ); Xmap xmap( spgr, cell, grid ); U_aniso_orth uadd( uadd_ ); Coord_frac uvw, duvw; Coord_grid g0, g1; Grid_range gd( cell, grid, radius_ ); Xmap::Map_reference_coord i0, iu, iv, iw; for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { U_aniso_orth u( atoms[i].u_aniso_orth() ); if ( u.is_null() ) u = U_aniso_orth( atoms[i].u_iso() ); AtomShapeFn sf( atoms[i].coord_orth(), atoms[i].element(), u + uadd, atoms[i].occupancy() ); uvw = atoms[i].coord_orth().coord_frac( cell ); g0 = uvw.coord_grid( grid ) + gd.min(); g1 = uvw.coord_grid( grid ) + gd.max(); i0 = Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) xmap[iw] += sf.rho( iw.coord_orth() ); } for ( Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] *= xmap.multiplicity( ix.coord() ); xmap.fft_to( fphidata ); if ( uadd_ != 0.0 ) { ftype u = Util::twopi2()*uadd_; for ( HKL_info::HKL_reference_index ih = fphidata.first_data(); !ih.last(); fphidata.next_data( ih ) ) fphidata[ih].scale( exp( u * ih.invresolsq() ) ); } return true; } // compile templates template class SFcalc_iso_sum; template class SFcalc_aniso_sum; template class SFcalc_iso_fft; template class SFcalc_aniso_fft; template class SFcalc_iso_sum; template class SFcalc_aniso_sum; template class SFcalc_iso_fft; template class SFcalc_aniso_fft; } // namespace clipper clipper/clipper/contrib/sfcalc.h000644 000765 000000 00000012141 11766652736 017125 0ustar00ccbwheel000000 000000 /*! \file sfcalc.h Header file for sample structure factor calculation impelementation \ingroup g_sfcalc */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SFCALC #define CLIPPER_SFCALC #include "function_object_bases.h" namespace clipper { //! Isotropic structure factor calculation by slow summation /*! \ingroup g_sfcalc */ template class SFcalc_iso_sum : public SFcalc_base { public: //! constructor SFcalc_iso_sum() {} //! constructor: shorthand for constructor+operator SFcalc_iso_sum( HKL_data >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); } bool operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const; }; //! Anisotropic structure factor calculation by slow summation /*! \ingroup g_sfcalc */ template class SFcalc_aniso_sum : public SFcalc_base { public: //! constructor SFcalc_aniso_sum() {} //! constructor: shorthand for constructor+operator SFcalc_aniso_sum( HKL_data >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); } bool operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const; }; //! Isotropic structure factor calculation by fast Fourier /*! \ingroup g_sfcalc */ template class SFcalc_iso_fft : public SFcalc_base { public: //! constructor /*! \param rate Shannon rate (oversampling) of the FFT grid. \param uadd Additional U for smoothing atoms. */ SFcalc_iso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {} //! constructor: shorthand for constructor+operator SFcalc_iso_fft( HKL_data >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); } bool operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const; private: const ftype radius_, rate_, uadd_; }; //! Anisotropic structure factor calculation by fast Fourier /*! \ingroup g_sfcalc */ template class SFcalc_aniso_fft : public SFcalc_base { public: //! constructor /*! \param rate Shannon rate (oversampling) of the FFT grid. \param uadd Additional U for smoothing atoms. */ SFcalc_aniso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {} //! constructor: shorthand for constructor+operator SFcalc_aniso_fft( HKL_data >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); } bool operator() ( HKL_data >& fphidata, const Atom_list& atoms ) const; private: const ftype radius_, rate_, uadd_; }; } // namespace clipper #endif clipper/clipper/contrib/sfcalc_obs.cpp000644 000765 000000 00000013363 11766652736 020332 0ustar00ccbwheel000000 000000 /* sfweight.cpp: structure factor calculation vs observed implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "sfcalc_obs.h" #include "edcalc.h" #include "../core/hkl_compute.h" #include "../core/resol_targetfn.h" namespace clipper { template bool SFcalc_obs_bulk::operator() ( HKL_data >& fphi, const HKL_data >& fsig, const Atom_list& atoms ) { // set U value constants double u_atom = Util::b2u( 20.0 ); double u_mask = Util::b2u( 50.0 ); // increase the U values Atom_list atomu = atoms; U_aniso_orth uadd( u_atom ), u; for ( int i = 0; i < atomu.size(); i++ ) if ( !atomu[i].is_null() ) { u = atomu[i].u_aniso_orth(); if ( u.is_null() ) u = U_aniso_orth( atomu[i].u_iso() ); atomu[i].set_u_aniso_orth( u + uadd ); } // now make the map for ed calcs const HKL_info& hkls = fsig.base_hkl_info(); const Spacegroup& spgr = hkls.spacegroup(); const Cell& cell = fsig.base_cell(); HKL_data > fphi_atom( hkls, cell ), fphi_mask( hkls, cell ); const Grid_sampling grid( spgr, cell, hkls.resolution() ); Xmap xmap( spgr, cell, grid ); // do ed calc from atomu EDcalc_aniso edcalc; edcalc( xmap, atomu ); xmap.fft_to( fphi_atom ); fphi_atom.compute( fphi_atom, datatypes::Compute_scale_u_iso >( 1.0, u_atom ) ); // do density calc from mask EDcalc_mask emcalc; emcalc( xmap, atomu ); for ( Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] = 1.0 - xmap[ix]; xmap.fft_to( fphi_mask ); fphi_mask.compute( fphi_mask, datatypes::Compute_scale_u_iso >( 1.0, -u_mask ) ); // try some different scale factors std::vector params( nparams, 1.0 ); BasisFn_spline basisfn( hkls, nparams, 1.0 ); TargetFn_scaleF1F2,datatypes::F_sigF > targetfn( fphi, fsig ); T x1 = 0.35, dx = 0.35, x; ftype y[3] = { 0.0, 0.0, 0.0 }; for ( int i = 0; i < 8; i++ ) { // take 3 samples of function for ( int d = -1; d <= 1; d++ ) if ( y[d+1] == 0.0 ) { HKL_data::HKL_reference_index ih; x = x1 + T(d)*dx; for ( ih = fphi.first(); !ih.last(); ih.next() ) fphi[ih] = std::complex(fphi_atom[ih]) + x * std::complex(fphi_mask[ih]); ResolutionFn rfn( hkls, basisfn, targetfn, params ); double r = 0.0; for ( ih = fsig.first(); !ih.last(); ih.next() ) if ( !fsig[ih].missing() ) { double eps = ih.hkl_class().epsilon(); r += (2.0/eps) * fabs( sqrt(rfn.f(ih))*fphi[ih].f() - fsig[ih].f() ); // r += ( 2.0/eps ) * pow( rfn.f(ih) * pow(fphi[ih].f(),2)/eps - pow(fsig[ih].f(),2)/eps, 2 ); } y[d+1] = r; //std::cout << d << "\t" << x << "\t" << r << "\n"; } // find minimum of current 3 samples if ( y[0] < y[1] && y[0] < y[2] ) { y[1] = y[0]; x1 -= dx; } else if ( y[2] < y[1] && y[2] < y[0] ) { y[1] = y[2]; x1 += dx; } // reduce step and search again y[0] = y[2] = 0.0; dx /= 2.0; } // adopt final scale for ( HKL_data::HKL_reference_index ih = fphi.first(); !ih.last(); ih.next() ) fphi[ih] = std::complex(fphi_atom[ih]) + x1 * std::complex(fphi_mask[ih]); // store stats ftype64 w, s0 = 0.0, s1 = 0.0; for ( Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) { w = 1.0/ftype64( xmap.multiplicity( ix.coord() ) ); s0 += w; s1 += w*xmap[ix]; } bulkfrc = s1/s0; bulkscl = x1; return true; } // compile templates template class SFcalc_obs_bulk; template class SFcalc_obs_bulk; } // namespace clipper clipper/clipper/contrib/sfcalc_obs.h000644 000765 000000 00000006546 11766652736 020004 0ustar00ccbwheel000000 000000 /*! \file sfcalc_obs.h Header file for structure factor calculation vs observed object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SFCALC_OBS #define CLIPPER_SFCALC_OBS #include "function_object_bases.h" namespace clipper { //! Structure factor calculation vs observed using bulk solvent. /*! Perform structure factor calculation, adding an additional bulk solvent/missing correction to give best fit to observed data. A scaling is used internally, but not output. \ingroup g_funcobj */ template class SFcalc_obs_bulk : public SFcalc_obs_base { public: //! constructor SFcalc_obs_bulk( const int n_params = 12 ) : nparams(n_params) {} //! constructor: shorthand for constructor+operator SFcalc_obs_bulk( HKL_data >& fphi, const HKL_data >& fsig, const Atom_list& atoms, const int n_params = 12 ) : nparams(n_params) { (*this)( fphi, fsig, atoms ); } bool operator() ( HKL_data >& fphi, const HKL_data >& fsig, const Atom_list& atoms ); const ftype& bulk_frac() { return bulkfrc; } const ftype& bulk_scale() { return bulkscl; } private: int nparams; double bulkfrc, bulkscl; }; } // namespace clipper #endif clipper/clipper/contrib/sfscale.cpp000644 000765 000000 00000033230 11766652736 017647 0ustar00ccbwheel000000 000000 /* sfscale.cpp: structure factor anisotropic scaling implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "sfscale.h" #include "../core/resol_targetfn.h" #include "../core/hkl_compute.h" namespace clipper { template bool SFscale_aniso::operator() ( HKL_data >& fo, const HKL_data >& fc ) { typedef HKL_info::HKL_reference_index HRI; // expand to P1 in order to preserve symmetry const HKL_info& hkls = fo.hkl_info(); Spacegroup spgrp1( Spacegroup::P1 ); HKL_info hkl1( spgrp1, hkls.cell(), hkls.resolution(), true ); HKL_data > fo1( hkl1 ); HKL_data > fc1( hkl1 ); for ( HRI ih = hkl1.first(); !ih.last(); ih.next() ) { datatypes::F_sigF f = fo[ih.hkl()]; if ( f.f() >= nsig_ * f.sigf() ) { fo1[ih] = f; fc1[ih] = fc[ih.hkl()]; } } // do the aniso scaling std::vector param( 7, 0.0 ); BasisFn_log_aniso_gaussian bfn; TargetFn_scaleLogF1F2,datatypes::F_phi > tfn( fo1, fc1 ); ResolutionFn rfn( hkl1, bfn, tfn, param ); for ( HRI ih = hkls.first(); !ih.last(); ih.next() ) if ( !fo[ih].missing() ) fo[ih].scale( exp( 0.5*bfn.f(ih.hkl(),hkls.cell(),rfn.params()) ) ); u_i = bfn.u_aniso_orth( rfn.params() ); u_f = 0.5 * u_i; return true; } template bool SFscale_aniso::operator() ( HKL_data >& fc, const HKL_data >& fo ) { typedef HKL_info::HKL_reference_index HRI; // expand to P1 in order to preserve symmetry const HKL_info& hkls = fo.hkl_info(); Spacegroup spgrp1( Spacegroup::P1 ); HKL_info hkl1( spgrp1, hkls.cell(), hkls.resolution(), true ); HKL_data > fo1( hkl1 ); HKL_data > fc1( hkl1 ); for ( HRI ih = hkl1.first(); !ih.last(); ih.next() ) { datatypes::F_sigF f = fo[ih.hkl()]; if ( f.f() >= nsig_ * f.sigf() ) { fo1[ih] = f; fc1[ih] = fc[ih.hkl()]; } } // do the aniso scaling std::vector param( 7, 0.0 ); BasisFn_log_aniso_gaussian bfn; TargetFn_scaleLogF1F2,datatypes::F_sigF > tfn( fc1, fo1 ); ResolutionFn rfn( hkl1, bfn, tfn, param ); for ( HRI ih = hkls.first(); !ih.last(); ih.next() ) if ( !fc[ih].missing() ) fc[ih].scale( exp( 0.5*bfn.f(ih.hkl(),hkls.cell(),rfn.params()) ) ); u_i = bfn.u_aniso_orth( rfn.params() ); u_f = 0.5 * u_i; return true; } template bool SFscale_aniso::operator() ( HKL_data >& fo ) { typedef datatypes::F_sigF DATA; typedef TargetFn_scaleF1F2 TGT1; typedef TargetFn_scaleLogF1F2 TGT2; typedef BasisFn_spline SCALETYPE; return scale( fo, -1.0, 12 ); } template bool SFscale_aniso::operator() ( HKL_data >& fo, ftype resfilter, const int npar_scl ) { typedef datatypes::F_sigF DATA; typedef TargetFn_scaleF1F2 TGT1; typedef TargetFn_scaleLogF1F2 TGT2; typedef BasisFn_spline SCALETYPE; return scale( fo, resfilter, npar_scl ); } template bool SFscale_aniso::operator() ( HKL_data >& Io, ftype resfilter, const int npar_scl ) { typedef datatypes::I_sigI DATA; typedef TargetFn_scaleI1I2 TGT1; typedef TargetFn_scaleLogI1I2 TGT2; typedef BasisFn_spline SCALETYPE; return scale( Io, resfilter, npar_scl ); } template template bool SFscale_aniso::scale( HKL_data& fo, const ftype resfilter, const int npar_scl ) { typedef HKL_info::HKL_reference_index HRI; // expand to P1 in order to preserve symmetry const HKL_info& hkls = fo.hkl_info(); Spacegroup spgrp1( Spacegroup::P1 ); HKL_info hkl1( spgrp1, hkls.cell(), hkls.resolution(), true ); HKL_data fo1( hkl1 ), fs1( hkl1 ), fc1( hkl1 ); for ( HRI ih = hkl1.first(); !ih.last(); ih.next() ) { D f = fo[ih.hkl()]; if ( obs(f) >= nsig_ * sigobs(f) ) fo1[ih] = f; } // calc target values fc1 = D( 1.0, 1.0 ); for ( HRI ih = fc1.first(); !ih.last(); ih.next() ) fc1[ih].scale( sqrt( ih.hkl_class().epsilon() ) ); // do correction u_i = u_f = U_aniso_orth( 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ); std::vector param( 7, 0.0 ); BasisFn_log_aniso_gaussian bfn; ftype dp; for ( int c = 0; c < 2; c++ ) { // remove current anistropy estimate datatypes::Compute_scale_u_aniso compute_s(1.0,-u_f); fs1.compute( fo1, compute_s ); /*{ T2 tfn( fs1, fc1 ); param = std::vector( 7, 0.0 ); ResolutionFn rfn( hkl1, bfn, tfn, param ); param = rfn.params(); dp = (param[1]+param[2]+param[3])/3.0; param[1] -= dp; param[2] -= dp; param[3] -= dp; std::cout << "#" << param[1] << " " << param[2] << " " << param[3] << " " << param[4] << " " << param[5] << " " << param[6] << "\n"; std::cout << "\n"; }*/ // and calc E scale S basissc( fs1, npar_scl, 1.0 ); std::vector param_fo( basissc.num_params(), 1.0 ); T1 tfn_fo( fs1, fc1 ); ResolutionFn rfn_fo( hkl1, basissc, tfn_fo, param_fo ); param_fo = rfn_fo.params(); // prescale F to E-like scale for ( HRI ih = fs1.first(); !ih.last(); ih.next() ) { fs1[ih] = fo1[ih]; fs1[ih].scale( sqrt( basissc.f_s( ih.invresolsq(), param_fo ) ) ); } /*for ( int i = 0; i < param_fo.size(); i++ ) std::cout << param_fo[i] << " "; std::cout << std::endl; { S basissc( fs1, npar_scl, 1.0 ); std::vector param_fo( basissc.num_params(), 1.0 ); T1 tfn_fo( fs1, fc1 ); ResolutionFn rfn_fo( hkl1, basissc, tfn_fo, param_fo ); param_fo = rfn_fo.params(); for ( int i = 0; i < param_fo.size(); i++ ) std::cout << param_fo[i] << " "; std::cout << std::endl; }*/ // if required, weight low res terms towards isotropic if ( resfilter > 0.0 ) { ftype ssq = clipper::Resolution( resfilter ).invresolsq_limit(); for ( HRI ih = fs1.first(); !ih.last(); ih.next() ) if ( !fs1[ih].missing() ) { ftype w = exp( -0.5 * ih.invresolsq() / ssq ); fs1[ih] = D( exp( (1.0-w)*log(obs(fs1[ih]))+(w)*log(obs(fc1[ih])) ), sigobs(fs1[ih]) ); } } // do the aniso scaling T2 tfn( fs1, fc1 ); param = std::vector( 7, 0.0 ); ResolutionFn rfn( hkl1, bfn, tfn, param ); param = rfn.params(); // set trace to zero (i.e. no isotropic correction) dp = (param[1]+param[2]+param[3])/3.0; param[1] -= dp; param[2] -= dp; param[3] -= dp; u_i = bfn.u_aniso_orth( param ); u_f = 0.5 * u_i; //std::cout << c << " | " << param[1] << " " << param[2] << " " << param[3] << " " << param[4] << " " << param[5] << " " << param[6] << "\n"; std::cout << " DP " << dp << "\n"; } // sharpen or smooth as required Matrix m(3,3); m(0,0)= param[1]; m(1,1)= param[2]; m(2,2)= param[3]; m(0,1)=m(1,0)=param[4]; m(0,2)=m(2,0)=param[5]; m(1,2)=m(2,1)=param[6]; std::vector ev = m.eigen(); //std::cout << "EIGEN " << param[1] << " " << param[2] << " " << param[3] << " " << ev[0] << " " << ev[1] << " " << ev[2] << std::endl; dp = 0.0; if ( mode_ == SHARPEN ) dp = ev[2]; if ( mode_ == UNSHARPEN ) dp = ev[0]; param[1] -= dp; param[2] -= dp; param[3] -= dp; u_i = bfn.u_aniso_orth( param ); u_f = 0.5 * u_i; // store the results datatypes::Compute_scale_u_aniso compute_s(1.0,-u_f); fo.compute( fo, compute_s ); return true; } template const U_aniso_orth& SFscale_aniso::u_aniso_orth( TYPE t ) const { if ( t == I ) return u_i; else return u_f; } // compile templates template class SFscale_aniso; template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_binner>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_linear>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_spline>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_binner>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_linear>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_spline>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template class SFscale_aniso; template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_binner>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_linear>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleF1F2,datatypes::F_sigF >,TargetFn_scaleLogF1F2,datatypes::F_sigF >,BasisFn_spline>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_binner>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_linear>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); template bool SFscale_aniso::scale,TargetFn_scaleI1I2,datatypes::I_sigI >,TargetFn_scaleLogI1I2,datatypes::I_sigI >,BasisFn_spline>( HKL_data >& fo, const ftype resfilter, const int npar_scl ); } // namespace clipper clipper/clipper/contrib/sfscale.h000644 000765 000000 00000010435 11766652736 017316 0ustar00ccbwheel000000 000000 /*! \file sfscale.h Header file for structure factor anisotropic scaling object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SFSCALE #define CLIPPER_SFSCALE #include "function_object_bases.h" #include "../core/resol_targetfn.h" namespace clipper { //! Structure factor anisotropic scaling /*! Perform structure factor anisotropic scaling, observed to calculated, calculated to observed, or observed against itself. \ingroup g_funcobj */ template class SFscale_aniso : public SFscale_base { public: enum TYPE { F, I }; //!< type for returning U_aniso_orth enum MODE { NORMAL, SHARPEN, UNSHARPEN }; //!< mode for scaling //! constructor: takes rejection criterion for F/sigF SFscale_aniso( ftype nsig = 0.0, MODE mode = NORMAL ) : nsig_(nsig), mode_(mode) {} //! Scale Fo to Fc bool operator() ( HKL_data >& fo, const HKL_data >& fc ); //! Scale Fc to Fo bool operator() ( HKL_data >& fc, const HKL_data >& fo ); //! Scale Fo to isotropic (approximate) bool operator() ( HKL_data >& fo ); //! Scale Fo to isotropic (approximate) bool operator() ( HKL_data >& fo, const ftype resfilter, const int npar_scl ); //! Scale Io to isotropic (approximate) bool operator() ( HKL_data >& Io, const ftype resfilter, const int npar_scl ); //! Primitive scaling functions for F and I template bool scale( HKL_data& fo, const ftype resfilter, const int npar_scl ); //! return aniso correction on F or I const U_aniso_orth& u_aniso_orth( TYPE t ) const; const U_aniso_orth& u_aniso_orth() const { return u_i; } //!< \deprecated private: const T& obs( const datatypes::F_sigF& f ) { return f.f(); } const T& obs( const datatypes::I_sigI& f ) { return f.I(); } const T& sigobs( const datatypes::F_sigF& f ) { return f.sigf(); } const T& sigobs( const datatypes::I_sigI& f ) { return f.sigI(); } U_aniso_orth u_i, u_f; ftype nsig_; MODE mode_; }; } // namespace clipper #endif clipper/clipper/contrib/sfweight.cpp000644 000765 000000 00000046606 11766652736 020062 0ustar00ccbwheel000000 000000 /* sfweight.cpp: structure factor weighting implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "sfweight.h" #include "../core/hkl_operators.h" #include "../core/resol_targetfn.h" namespace clipper { template typename SFweight_spline::TargetResult SFweight_spline::TargetFo::operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ) { ftype fo(0.0), fc(0.0), phic(0.0), sfo(1.0); if ( !fo0.missing() ) { fo = fo0.f(); sfo = fo0.sigf(); } if ( !fc0.missing() ) { fc = fc0.f(); phic = fc0.phi(); } const ftype epc = cls.epsilonc(); const ftype s2 = s*s; const ftype fo2 = fo*fo; const ftype fc2 = fc*fc; const ftype d = 2.0*sfo*sfo + epc*w; const ftype d2 = d*d; const ftype d3 = d*d2; const ftype d4 = d*d3; const ftype x = 2.0*fo*fc*s/d; ftype i0, di0, ddi0, cf; TargetResult r; if ( cls.centric() ) { i0 = (fabs(x)<10.0) ? log(cosh(x)) : fabs(x)+log(0.5); di0 = tanh(x); ddi0 = 1.0-pow(tanh(x),2); cf = 0.5; } else { i0 = Util::sim_integ(x); di0 = Util::sim(x); ddi0 = Util::sim_deriv(x); cf = 1.0; } r.r = cf*log(d) + (fo2+s2*fc2)/d - i0; r.ds = 2.0*s*fc2/d - (2.0*fo*fc/d)*di0; r.dw = epc*( cf/d - (fo2+s2*fc2)/d2 + (2.0*fo*fc*s/d2)*di0 ); r.dss = 2.0*fc2/d - (4.0*fo2*fc2/d2)*ddi0; r.dww = epc*epc*( -cf/d2 + 2.0*(fo2+s2*fc2)/d3 - (4.0*fo*fc*s/d3)*di0 - (4.0*fo2*fc2*s2/d4)*ddi0 ); r.dsw = epc*( -2.0*s*fc2/d2 + (2.0*fo*fc/d2)*di0 + (4.0*fo2*fc2*s/d3)*ddi0 ); abcd = datatypes::ABCD( x*cos(phic), x*sin(phic), 0.0, 0.0 ); phiw = datatypes::Phi_fom( phic, di0 ); return r; } template typename SFweight_spline::TargetResult SFweight_spline::TargetHL::operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ) { ftype fo(0.0), fc(0.0), phic(0.0), sfo(1.0); ftype a0(0.0), b0(0.0), c0(0.0), d0(0.0); if ( !fo0.missing() ) { fo = fo0.f(); sfo = fo0.sigf(); } if ( !fc0.missing() ) { fc = fc0.f(); phic = fc0.phi(); } if ( !hl0.missing() ) { a0=hl0.a(); b0=hl0.b(); c0=hl0.c(); d0=hl0.d(); } const ftype epc = cls.epsilonc(); const ftype s2 = s*s; const ftype fo2 = fo*fo; const ftype fc2 = fc*fc; const ftype d = 2.0*sfo*sfo + epc*w; const ftype d2 = d*d; const ftype d3 = d*d2; //const ftype d4 = d*d3; const ftype epcd = epc/d; const ftype sf2 = fo2 + s2*fc2; const ftype xs = 2.0*fo*fc/d; const ftype cosc = cos(phic); const ftype sinc = sin(phic); const ftype hl_a = a0 + xs*s*cosc; const ftype hl_b = b0 + xs*s*sinc; const ftype hl_c = c0; const ftype hl_d = d0; ftype cf = 1.0; int a_zero = 0; int a_step = 1; if ( cls.centric() ) { a_step = hlterms.size()/2; a_zero = Util::intr( ftype(hlterms.size())*cls.allowed()/Util::twopi() ); a_zero = Util::mod( a_zero, a_step ); cf = 0.5; } ftype an, asum, asum_ds, asum_dss, asum_dw, asum_dww, asum_dsw, asum_a, asum_b; an = asum = asum_ds = asum_dss = asum_dw = asum_dww = asum_dsw = asum_a = asum_b = 0.0; ftype q, q1, q2, e; ftype qmax = sqrt( hl_a*hl_a + hl_b*hl_b ); for ( int a = a_zero; a < hlterms.size(); a += a_step ) { const HLterms& trig = hlterms[a]; q = hl_a*trig.cosa + hl_b*trig.sina + hl_c*trig.cos2a + hl_d*trig.sin2a; q1 = xs * ( cosc*trig.cosa + sinc*trig.sina ); q2 = s * q1; e = exp( q - qmax ); an += 1.0; asum += e; asum_ds += e * q1; asum_dss += e * q1*q1; asum_dw += e * ( -q2 )*epcd; asum_dww += e * ( 2.0 + q2 )*q2*epcd*epcd; asum_a += e * trig.cosa; asum_b += e * trig.sina; // asum_dsw += ?; } asum_a /= asum; asum_b /= asum; asum /= an; asum_ds /= an; asum_dss /= an; asum_dw /= an; asum_dww /= an; abcd = datatypes::ABCD( hl_a, hl_b, hl_c, hl_d ); phiw = datatypes::Phi_fom( atan2( asum_b, asum_a ), sqrt( asum_a*asum_a + asum_b*asum_b ) ); TargetResult r; r.r = cf*log(d) + sf2/d - log( asum ) - qmax; r.ds = (2.0*s*fc2)/d - asum_ds/asum; r.dw = epc*(cf/d-sf2/d2) - asum_dw/asum; r.dss = (2.0*fc2)/d - asum_dss/asum + Util::sqr(asum_ds/asum); r.dww = epc*epc*(-cf/d2+2.0*sf2/d3) - asum_dww/asum + Util::sqr(asum_dw/asum); r.dsw = Util::nan(); return r; } template SFweight_spline::SFweight_spline( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo, const HKL_data >& fc, const HKL_data& usage, const int n_reflns, const int n_params ) { init( n_reflns, n_params ); (*this)( fb, fd, phiw, fo, fc, usage ); } template void SFweight_spline::init( const int n_reflns, const int n_params, const int n_phases ) { nreflns = n_reflns; nparams = n_params; hlterms.resize( n_phases ); for ( int a = 0; a < hlterms.size(); a++ ) { ftype phi = ( Util::twopi() * ftype(a)/ftype(hlterms.size()) ); hlterms[a].cosa = cos(phi); hlterms[a].sina = sin(phi); hlterms[a].cos2a = cos(2.0*phi); hlterms[a].sin2a = sin(2.0*phi); } } template bool SFweight_spline::operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo0, const HKL_data >& fc0, const HKL_data& usage ) { TargetFo tgt; HKL_data > hl0( fo0.hkl_info() ), hl( fo0.hkl_info() ); return evaluate( fb, fd, phiw, hl, fo0, hl0, fc0, usage, tgt ); } template bool SFweight_spline::operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage ) { TargetHL tgt; return evaluate( fb, fd, phiw, hl, fo0, hl0, fc0, usage, tgt ); } template template bool SFweight_spline::evaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ) { const HKL_info& hkls = fo0.base_hkl_info(); typedef clipper::HKL_info::HKL_reference_index HRI; bool status = false; // count reflections and determine number of params HKL_data flag(hkls); for ( HRI ih = flag.first(); !ih.last(); ih.next() ) flag[ih].flag() = (!fo0[ih].missing()) && (!fc0[ih].missing()) && (usage[ih].flag()!=SFweight_base::NONE); int npar_sig = num_params( flag ); int npar_scl = npar_sig; while ( npar_scl < 12 ) npar_scl *= 2; // prepare function BasisFn_spline basisfn( flag, npar_sig, 1.0 ); BasisFn_spline basissc( flag, npar_scl, 1.0 ); BasisFn_base::Fderiv dsdp, dwdp; TargetResult fn; scale_fo.resize( hkls.num_reflections() ); scale_fc.resize( hkls.num_reflections() ); value_s.resize( hkls.num_reflections() ); value_w.resize( hkls.num_reflections() ); // create E's for scaling HKL_data > eo( hkls ), ec( hkls ); for ( HRI ih = fo0.first(); !ih.last(); ih.next() ) { eo[ih].E() = fo0[ih].f() / sqrt( ih.hkl_class().epsilon() ); ec[ih].E() = fc0[ih].f() / sqrt( ih.hkl_class().epsilon() ); eo[ih].sigE() = ec[ih].sigE() = 1.0; } // calc scale std::vector param_fo( basissc.num_params(), 1.0 ); TargetFn_scaleEsq > tfn_fo( eo ); ResolutionFn rfn_fo( hkls, basissc, tfn_fo, param_fo ); param_fo = rfn_fo.params(); std::vector param_fc( basissc.num_params(), 1.0 ); TargetFn_scaleEsq > tfn_fc( ec ); ResolutionFn rfn_fc( hkls, basissc, tfn_fc, param_fc ); param_fc = rfn_fc.params(); // prescale Fo, Fc HKL_data > fo = fo0; HKL_data > fc = fc0; for ( HRI ih = fo0.first(); !ih.last(); ih.next() ) { scale_fo[ ih.index() ] = sqrt( basissc.f_s( ih.invresolsq(), param_fo ) ); scale_fc[ ih.index() ] = sqrt( basissc.f_s( ih.invresolsq(), param_fc ) ); fo[ih].scale( scale_fo[ ih.index() ] ); fc[ih].scale( scale_fc[ ih.index() ] ); } // make first estimate of s param_s = std::vector( npar_sig, 1.0 ); // make first estimate of w HKL_data > ftmp( hkls ); for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( flag[ih].flag() ) ftmp[ih].f() = ftmp[ih].sigf() = pow( fo[ih].f() - sqrt(basisfn.f_s(ih.invresolsq(),param_s))*fc[ih].f(), 2.0 ) / ih.hkl_class().epsilonc(); TargetFn_meanFnth > target_w( ftmp, 1.0 ); ResolutionFn rfn2( hkls, basisfn, target_w, param_w ); param_w = rfn2.params(); //for ( int i = 0; i < npar_sig; i++ ) std::cout << i << " " << param_s[i] << " \t" << param_w[i] << "\n"; // smooth the error term for ( int i = 0; i < npar_sig-1; i++ ) param_w[i] = Util::max( param_w[i], 0.5*param_w[i+1] ); //for ( int i = 0; i < npar_sig; i++ ) std::cout << i << " " << param_s[i] << " \t" << param_w[i] << "\n"; ftype ll, ll_old = 1.0e30; // now 25 cycles to refine s and w int c = 0, clim = 25; for ( c = 0; c < clim; c++ ) { std::vector grad_s( npar_sig, 0.0 ), shft_s( npar_sig, 0.0 ); std::vector grad_w( npar_sig, 0.0 ), shft_w( npar_sig, 0.0 ); Matrix curv_s( npar_sig, npar_sig, 0.0 ); Matrix curv_w( npar_sig, npar_sig, 0.0 ); ll = 0.0; // build matrices for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( flag[ih].flag() ) { dsdp = basisfn.fderiv_s( ih.invresolsq(), param_s ); dwdp = basisfn.fderiv_s( ih.invresolsq(), param_w ); fn = tgt( ih.hkl_class(), fo[ih], hl0[ih], fc[ih], dsdp.f, dwdp.f, hlterms ); //if ( Util::isnan(fn.r) ) std::cout << ih.hkl().format() << fo[ih].f() << " " << fo[ih].sigf() << " " << fc[ih].f() << " " << fc[ih].missing() << flag[ih].missing() << " " << hl0[ih].a() << " " << hl0[ih].b() << " " << hl0[ih].c() << " " << hl0[ih].d() << " " << dsdp.f << " " << dwdp.f << " \tFo,SIGo,Fc,missing\n"; ll += fn.r; for ( int i = 0; i < npar_sig; i++ ) { grad_s[i] += fn.ds * dsdp.df[i]; grad_w[i] += fn.dw * dwdp.df[i]; //for ( int j = 0; j < npar_sig; j++ ) { for ( int j = Util::max(i-1,0); j <= Util::min(i+1,npar_sig-1); j++ ) { curv_s(i,j) += dsdp.df2(i,j)*fn.ds + dsdp.df[i]*dsdp.df[j]*fn.dss; curv_w(i,j) += dwdp.df2(i,j)*fn.dw + dwdp.df[i]*dwdp.df[j]*fn.dww; } } } //std::cout << c << "\t" << ll << "\n"; if ( ll > ll_old ) break; // break on divergence shft_s = curv_s.solve( grad_s ); shft_w = curv_w.solve( grad_w ); for ( int i = 0; i < npar_sig; i++ ) { //std::cout << i << " \t" << param_s[i] << " \t" << param_w[i] << " \t" << shft_s[i] << " \t" << shft_w[i] << "\n"; // soft buffers to prevent negatives param_s[i] -= Util::min( shft_s[i], 0.25*param_s[i] ); param_w[i] -= Util::min( shft_w[i], 0.25*param_w[i] ); } if ( ll / ll_old > 0.999999 ) { status=true; break; } // break on convergence ll_old = ll; } // store s,w for ( HRI ih = fo0.first(); !ih.last(); ih.next() ) { value_s[ih.index()] = basisfn.f_s( ih.invresolsq(), param_s ); value_w[ih.index()] = basisfn.f_s( ih.invresolsq(), param_w ); } // calculate map coeffs and FOM reevaluate( fb, fd, phiw, hl, fo0, hl0, fc0, usage, tgt ); return status; } template template bool SFweight_spline::reevaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ) { typedef clipper::HKL_info::HKL_reference_index HRI; // prepare function TargetResult fn; datatypes::F_sigF fo; datatypes::F_phi fc, twomfo, mfo, dfc, fzero(0.0,0.0); // calculate map coeffs and FOM llw = llf = 0.0; for ( HRI ih = fo0.first(); !ih.last(); ih.next() ) { // prescale Fo, Fc fo = fo0[ih]; fc = fc0[ih]; fo.scale( scale_fo[ih.index()] ); fc.scale( scale_fc[ih.index()] ); // get params an llk const ftype s = value_s[ih.index()]; const ftype w = value_w[ih.index()]; fn = tgt( ih.hkl_class(), fo, hl0[ih], fc, s, w, hlterms ); hl[ih] = tgt.abcd; phiw[ih] = tgt.phiw; mfo = datatypes::F_phi( tgt.phiw.fom() * fo.f(), tgt.phiw.phi() ); twomfo = datatypes::F_phi( 2.0 * mfo.f(), mfo.phi() ); dfc = datatypes::F_phi( s * fc.f(), fc.phi() ); if ( (!fo.missing()) && (!fc.missing()) ) { if ( usage[ih].flag()==SFweight_base::BOTH ) llw += fn.r; else if ( usage[ih].flag()==SFweight_base::NONE ) llf += fn.r; } // deal with all possibilities of missing and non-missing if ( !fc.missing() ) { if ( !fo.missing() ) { fb[ih] = twomfo - dfc; fd[ih] = mfo - dfc; } else { fb[ih] = dfc; fd[ih] = fzero; } } else { if ( !fo.missing() ) { fb[ih] = mfo; fd[ih] = fzero; } else { fb[ih] = fzero; fd[ih] = fzero; } } // undo scaling on fb, fd fb[ih].scale( 1.0/scale_fo[ih.index()] ); fd[ih].scale( 1.0/scale_fo[ih.index()] ); } return true; } template typename SFweight_spline::TargetResult SFweight_spline::targetfn( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const { const datatypes::ABCD hl0; TargetFo tgt; return tgt( cls, fo0, hl0, fc0, s, w, hlterms ); } template typename SFweight_spline::TargetResult SFweight_spline::targethl( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const { TargetHL tgt; return tgt( cls, fo0, hl0, fc0, s, w, hlterms ); } template int SFweight_spline::num_params( const HKL_data& flag ) const { int npar; int n_use = flag.num_obs(); if ( nparams == 0 ) { npar = Util::max( n_use / nreflns, 2 ); } else if ( nreflns == 0 ) { npar = nparams; } else { ftype np1 = ftype(nparams+0.499); ftype np2 = ftype(n_use) / ftype(nreflns); ftype np = sqrt( np1*np1*np2*np2 / ( np1*np1+np2*np2 ) ); npar = Util::max( int(np), 2 ); } return npar; } template void SFweight_spline::debug() const { TargetResult r00, r01, r10, r11, rxx; Spacegroup p1( Spacegroup::P1 ); HKL_class cls; datatypes::F_sigF fo; datatypes::F_phi fc; fo.f() = 10.0; fo.sigf() = 2.0; fc.f() = 15.0; fc.phi() = 0.0; fo.sigf() = 0.0; //!!!!! ftype ds = 0.000001; ftype dw = 0.000001; datatypes::ABCD hl( 0.0, 0.0, 0.0, 0.0 ); for ( int h = 0; h < 2; h++ ) { cls = HKL_class( p1, HKL( h, 0, 0 ) ); std::cout << "\nCentric? " << cls.centric() << " epsc " << cls.epsilonc() << "\n"; for ( ftype w = 10.0; w < 1000.0; w *= 3.0 ) for ( ftype s = 0.4; s < 2.0; s *= 2.0 ) { rxx = targethl( cls, fo, hl, fc, s, w ); r00 = targetfn( cls, fo, fc, s, w ); r01 = targetfn( cls, fo, fc, s, w+dw ); r10 = targetfn( cls, fo, fc, s+ds, w ); r11 = targetfn( cls, fo, fc, s+ds, w+dw ); std::cout << w << " " << s << "\t" << r00.r << " " << r01.r << " " << r10.r << " " << r11.r << " " << rxx.r << "\n"; std::cout << (r10.r-r00.r)/ds << "\t" << r00.ds << "\n"; std::cout << (r01.r-r00.r)/dw << "\t" << r00.dw << "\n"; std::cout << (r10.ds-r00.ds)/ds << "\t" << r00.dss << "\n"; std::cout << (r01.dw-r00.dw)/dw << "\t" << r00.dww << "\n"; std::cout << (r01.ds-r00.ds)/dw << "\t" << r00.dsw << "\n"; std::cout << (r10.dw-r00.dw)/ds << "\t" << r00.dsw << "\n"; } } for ( int h = 0; h < 2; h++ ) { cls = HKL_class( p1, HKL( h, 0, 0 ) ); std::cout << "\nCentric? " << cls.centric() << " epsc " << cls.epsilonc() << "\n"; for ( ftype w = 10.0; w < 1000.0; w *= 3.0 ) for ( ftype s = 0.4; s < 2.0; s *= 2.0 ) { rxx = targetfn( cls, fo, fc, s, w ); r00 = targethl( cls, fo, hl, fc, s, w ); r01 = targethl( cls, fo, hl, fc, s, w+dw ); r10 = targethl( cls, fo, hl, fc, s+ds, w ); r11 = targethl( cls, fo, hl, fc, s+ds, w+dw ); std::cout << w << " " << s << "\t" << r00.r << " " << r01.r << " " << r10.r << " " << r11.r << " " << rxx.r << "\n"; std::cout << (r10.r-r00.r)/ds << "\t" << r00.ds << "\n"; std::cout << (r01.r-r00.r)/dw << "\t" << r00.dw << "\n"; std::cout << (r10.ds-r00.ds)/ds << "\t" << r00.dss << "\n"; std::cout << (r01.dw-r00.dw)/dw << "\t" << r00.dww << "\n"; std::cout << (r01.ds-r00.ds)/dw << "\t" << r00.dsw << "\n"; std::cout << (r10.dw-r00.dw)/ds << "\t" << r00.dsw << "\n"; } } } // compile templates template class SFweight_spline; template class SFweight_spline; } // namespace clipper clipper/clipper/contrib/sfweight.h000644 000765 000000 00000015240 11766652736 017515 0ustar00ccbwheel000000 000000 /*! \file sfweight.h Header file for structure factor weighting object */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SFWEIGHT #define CLIPPER_SFWEIGHT #include "function_object_bases.h" #include "../core/resol_basisfn.h" namespace clipper { //! Structure factor weighting by sigmaa-related spline method. /*! Perform structure factor weighting to obtain likelihood weights for structure factors. This implementation uses a single list of reflections for both scaling and sigmaa, thus the only relevent usage flags are NONE/BOTH. The number of spline parameters or the number of reflections per parameter may be specified. If either is zero, the other takes priority. If both are non-zero, a compromise value is used. \ingroup g_funcobj */ template class SFweight_spline : public SFweight_base { public: //! constructor SFweight_spline( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 ) { init( n_reflns, n_params, n_phases ); } //! constructor: shorthand for constructor+operator SFweight_spline( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo, const HKL_data >& fc, const HKL_data& usage, const int n_reflns = 1000, const int n_params = 20 ); //! initialise: from parameters void init( const int n_reflns = 1000, const int n_params = 20, const int n_phases = 24 ); // Likelihood weighting and map coefficient computation bool operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, const HKL_data >& fo0, const HKL_data >& fc0, const HKL_data& usage ); // Likelihood weighting and map coefficient computation (MLHL) bool operator() ( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage ); template bool evaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ); template bool reevaluate( HKL_data >& fb, HKL_data >& fd, HKL_data >& phiw, HKL_data >& hl, const HKL_data >& fo0, const HKL_data >& hl0, const HKL_data >& fc0, const HKL_data& usage, F tgt ); const std::vector& params_scale() { return param_s; } const std::vector& params_error() { return param_w; } const double& log_likelihood_work() { return llw; } const double& log_likelihood_free() { return llf; } void debug() const; struct TargetResult { ftype r, ds, dw, dss, dww, dsw; }; TargetResult targetfn( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const; TargetResult targethl( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w ) const; private: struct HLterms { ftype cosa, sina, cos2a, sin2a; }; class TargetFo { public: TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ); datatypes::ABCD abcd; datatypes::Phi_fom phiw; }; class TargetHL { public: TargetResult operator() ( const HKL_class cls, const datatypes::F_sigF& fo0, const datatypes::ABCD& hl0, const datatypes::F_phi& fc0, const ftype& s, const ftype& w, const std::vector& hlterms ); datatypes::ABCD abcd; datatypes::Phi_fom phiw; }; int num_params( const HKL_data& flag ) const; int nparams, nreflns; std::vector param_s, param_w; std::vector scale_fo, scale_fc, value_s, value_w; std::vector hlterms; double llw, llf; }; } // namespace clipper #endif clipper/clipper/contrib/skeleton.cpp000644 000765 000000 00000031775 11766652736 020067 0ustar00ccbwheel000000 000000 /* skeleton.cpp: Skeletonisation implementation */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "skeleton.h" #include "../core/map_utils.h" #include namespace clipper { // Skeleton_basic Skeleton_basic::Neighbours::Neighbours( const clipper::Xmap_base &map, const float min_distsq, const float max_distsq ) { /* note that thisd2 is a mesure of distance in real space So here we look around an arbitary current point and take note if the distance between the centre point and points one unit away from it (all directions) is less than a certain cuttoff distance. We are left with a list of ndn neighbouring cells that are sufficicently close to be considered neighbours. Typically, ndn will be 18-20 at then end of this block. Note that body diagonals have length sqrt(3) ~= 1.73, but we passed squared limits. */ clipper::Cell_descr rcd( map.cell().descr() ); clipper::Cell_descr vcd( 1.0,1.0,1.0, rcd.alpha(), rcd.beta(), rcd.gamma() ); clipper::Cell vcell( vcd ); clipper::Coord_grid g0(-1,-1,-1); clipper::Coord_grid g1( 1, 1, 1); clipper::Grid_sampling vgrid( 1, 1, 1 ); clipper::Coord_grid iu, iv, iw; float thisd2; for ( iu = g0; iu.u() <= g1.u(); iu.u()++ ) { for ( iv = iu; iv.v() <= g1.v(); iv.v()++ ) { for ( iw = iv; iw.w() <= g1.w(); iw.w()++ ) { thisd2 = iw.coord_frac( vgrid ).lengthsq( vcell ); if (thisd2 > min_distsq && thisd2 < max_distsq) nlist.push_back( iw ); } } } } Skeleton_basic::NCube::NCube( const int& n ) { m = clipper::Grid_range( clipper::Coord_grid( -n, -n, -n ), clipper::Coord_grid( n, n, n ) ); data.resize( m.size() ); } bool Skeleton_basic::operator() ( clipper::Xmap& xskl, const clipper::Xmap& xmap ) const { std::vector index; clipper::Xmap::Map_reference_index ix; /* now get the map in sorted order. We only sort those points which are to be considered, i.e. non-zero */ for ( ix = xmap.first(); !ix.last(); ix.next() ) if ( xskl[ix] > 0 ) index.push_back( ix.index() ); Map_index_sort::sort_increasing( xmap, index ); /* make neighbours The neighbours of a point are the other grid points which are 'near' it. The exact choice depends on the grid geometry. The cutoff is chosen to give 18-20 neighbours. For a cubic grid, these are a 3x3x3 cube without the vertices, for a hex grid they are a hexagonal cylinder. */ Skeleton_basic::Neighbours neigh( xmap ); /* make the skeleton map. This will contain: 0 for non-skeleton grids (inter ridge spaces) 1 for untested grids 1 for skeleton grids (ridges) (The untested and skeleton grids can have the same value, because the untested ones are still in the index). We loop through point in order, starting with the lowest and decide whether each one is part of the skeleton. */ for ( int i = 0; i < index.size(); i++ ) if ( !isInSkel( xskl, xskl.coord_of(index[i]), neigh, box_ ) ) xskl.set_data( index[ i ], 0 ); return true; } bool Skeleton_basic::isInSkel( const clipper::Xmap& xskl, const clipper::Coord_grid& c, const Skeleton_basic::Neighbours& neigh, const int& box ) { Skeleton_basic::NCube cube( box ); // 1 or 2? Look at the results to decide. /* Fill the cube with flags Each non-rejected grid point is given its own number. We will the reduce these to 'region numbers', so that each connected region takes the value of one of its neighbours. (A performace benefit is gaine from allocating these in decreasing order). */ clipper::Coord_grid g0 = c + cube.grid().min(); clipper::Coord_grid g1 = c + cube.grid().max(); clipper::Xmap_base::Map_reference_coord i0, iu, iv, iw; i0 = clipper::Xmap::Map_reference_coord( xskl, g0 ); int i = cube.grid().size(); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) cube[ iw.coord() - c ] = ( xskl[iw] > 0 ) ? i-- : 0; // the centre cannot be a link - set to zero cube[ clipper::Coord_grid(0,0,0) ] = 0; /* The following is a simple optimisation which could be omitted. We count the number of neightbours or the centre point which are not yet eliminated from the skeleton. If this is more than 14 or less than 1, then this pint cannot be part of the skeleton. */ int nneigh = 0; for ( i = 0; i < neigh.size(); i++ ) if ( cube[neigh[i]] > 0 ) nneigh++; if ( nneigh > 14 ) return false; if ( nneigh < 1 ) return false; /* Now reduce the flags to connected regions. We consider each point in turn, and replace it with the highest value of any of its neighbours. This is repeated until no points change. When this occurs, each connected region will be set to the largest value of any of its initial members. */ int val, nchg; do { nchg = 0; clipper::Coord_grid u, v, w, x; for ( u = cube.grid().min(); u.u() <= cube.grid().max().u(); u.u()++ ) for ( v = u; v.v() <= cube.grid().max().v(); v.v()++ ) for ( w = v; w.w() <= cube.grid().max().w(); w.w()++ ) { val = cube[w]; if ( val != 0 ) { for ( i = 0; i < neigh.size(); i++ ) { x = w + neigh[i]; if ( cube.grid().in_grid( x ) ) if ( cube[x] > val ) val = cube[x]; } if ( val > cube[w] ) { cube[w] = val; nchg++; } } } } while ( nchg > 0 ); /* The following code uses an STL set to count the number of different, non-zero numbers in the region bordering the centre of the cube */ std::set uniqnbrs; for ( i = 0; i < neigh.size(); i++ ) { const int& val = cube[neigh[i]]; if ( val > 0 ) uniqnbrs.insert( val ); } return (uniqnbrs.size() > 1); } // Skeleton_fast template Skeleton_fast::Neighbours::Neighbours( const clipper::Xmap_base &map, const float min_distsq, const float max_distsq ) { /* note that thisd2 is a mesure of distance in real space So here we look around an arbitary current point and take note if the distance between the centre point and points one unit away from it (all directions) is less than a certain cuttoff distance. We are left with a list of ndn neighbouring cells that are sufficicently close to be considered neighbours. Typically, ndn will be 18-20 at then end of this block. Note that body diagonals have length sqrt(3) ~= 1.73, but we passed squared limits. */ clipper::Cell_descr rcd( map.cell().descr() ); clipper::Cell_descr vcd( 1.0,1.0,1.0, rcd.alpha(), rcd.beta(), rcd.gamma() ); clipper::Cell vcell( vcd ); clipper::Coord_grid g0(-1,-1,-1); clipper::Coord_grid g1( 1, 1, 1); clipper::Grid_sampling vgrid( 1, 1, 1 ); clipper::Coord_grid iu, iv, iw; float thisd2; for ( iu = g0; iu.u() <= g1.u(); iu.u()++ ) { for ( iv = iu; iv.v() <= g1.v(); iv.v()++ ) { for ( iw = iv; iw.w() <= g1.w(); iw.w()++ ) { thisd2 = iw.coord_frac( vgrid ).lengthsq( vcell ); if (thisd2 > min_distsq && thisd2 < max_distsq) nlist.push_back( iw ); } } } } template bool Skeleton_fast::operator() ( clipper::Xmap& xskl, const clipper::Xmap& xmap ) const { std::vector index; Xmap_base::Map_reference_index ix; /* now get the map in sorted order. We only sort those points which are to be considered, i.e. non-zero */ for ( ix = xmap.first(); !ix.last(); ix.next() ) if ( xskl[ix] > 0 ) index.push_back( ix.index() ); Map_index_sort::sort_increasing( xmap, index ); /* make neighbours The neighbours of a point are the other grid points which are 'near' it. The exact choice depends on the grid geometry. The cutoff is chosen to give 18-20 neighbours. For a cubic grid, these are a 3x3x3 cube without the vertices, for a hex grid they are a hexagonal cylinder. */ neigh = Neighbours( xmap ); /* make the skeleton map. This will contain: 0 for non-skeleton grids (inter ridge spaces) 1 for untested grids 1 for skeleton grids (ridges) (The untested and skeleton grids can have the same value, because the untested ones are still in the index). We loop through point in order, starting with the lowest and decide whether each one is part of the skeleton. */ for ( int i = 0; i < index.size(); i++ ) if ( !isInSkel( xskl, xskl.coord_of(index[i]) ) ) xskl.set_data( index[ i ], 0 ); return true; } template bool Skeleton_fast::isInSkel( const clipper::Xmap& xskl, const clipper::Coord_grid& c ) const { int dx, dy, dz; /* Fill the cube with flags Each non-rejected grid point is given its own number. We will the reduce these to 'region numbers', so that each connected region takes the value of one of its neighbours. (A performace benefit is gaine from allocating these in decreasing order). */ clipper::Xmap_base::Map_reference_index ix( xskl, c ); for ( dz = 0; dz < 3; dz++ ) for ( dy = 0; dy < 3; dy++ ) for ( dx = 0; dx < 3; dx++ ) cube[dx][dy][dz] = xskl.get_data( ix.index_offset( dx-1, dy-1, dz-1 ) ); // the centre cannot be a link - set to zero cube[1][1][1] = 0; /* The following is a simple optimisation which could be omitted. We count the number of neightbours or the centre point which are not yet eliminated from the skeleton. If this is more than 14 or less than 1, then this pint cannot be part of the skeleton. */ int nneigh = 0; for ( int i = 0; i < neigh.size(); i++ ) { dx = neigh[i].u()+1; dy = neigh[i].v()+1; dz = neigh[i].w()+1; if ( cube[dx][dy][dz] > 0 ) nneigh++; } if ( nneigh > 14 ) return false; if ( nneigh < 1 ) return false; /* Now alter flags for one connected region. If all flags are altered, then this point is not part of the skeleton. */ for ( int i = 0; i < neigh.size(); i++ ) { dx = neigh[i].u()+1; dy = neigh[i].v()+1; dz = neigh[i].w()+1; if ( cube[dx][dy][dz] > 0 ) break; } flood_cube( dx, dy, dz ); for ( int i = 0; i < neigh.size(); i++ ) { dx = neigh[i].u()+1; dy = neigh[i].v()+1; dz = neigh[i].w()+1; if ( cube[dx][dy][dz] > 0 ) return true; } return false; } template void Skeleton_fast::flood_cube( const int x, const int y, const int z ) const { cube[x][y][z] = -1; for ( int i = 0; i < neigh.size(); i++ ) { int dx = x + neigh[i].u(); if ( dx >= 0 && dx < 3 ) { int dy = y + neigh[i].v(); if ( dy >= 0 && dy < 3 ) { int dz = z + neigh[i].w(); if ( dz >= 0 && dz < 3 ) if ( cube[dx][dy][dz] > 0 ) flood_cube( dx, dy, dz ); } } } } // template instantiations template class Skeleton_fast; template class Skeleton_fast; template class Skeleton_fast; template class Skeleton_fast; template class Skeleton_fast; template class Skeleton_fast; } // namespace clipper clipper/clipper/contrib/skeleton.h000644 000765 000000 00000011572 11766652736 017525 0ustar00ccbwheel000000 000000 /*! \file skeleton.h Header file for sample skeletonisation impelementation \ingroup g_skel */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_SKELETON #define CLIPPER_SKELETON #include "function_object_bases.h" namespace clipper { //! Simple skeletonisation implementation /*! \ingroup g_skel */ class Skeleton_basic : public Skeleton_base { public: // helper classes class Neighbours { public: Neighbours( const clipper::Xmap_base &map, const float min_dist = 0.5, const float max_dist = 2.5 ); clipper::Coord_grid operator[] (int i) const { return nlist[i]; } int size() const { return nlist.size(); } private: std::vector nlist; }; class NCube { public: NCube( const int& n ); const int& operator[] ( const clipper::Coord_grid& c ) const { return data[m.index(c)]; } int& operator[] ( const clipper::Coord_grid& c ) { return data[m.index(c)]; } const clipper::Grid_range& grid() const { return m; } private: clipper::Grid_range m; std::vector data; }; // methods //! constructor Skeleton_basic( const int box = 1 ) : box_(box) {} //! constructor: shorthand for constructor+operator Skeleton_basic( clipper::Xmap& xskl, const clipper::Xmap& xmap, const int box = 1 ) : box_(box) { (*this)( xskl, xmap ); } //! Skeletonise a map bool operator() ( clipper::Xmap& xskl, const clipper::Xmap& xmap ) const; private: static bool isInSkel( const clipper::Xmap& xskl, const clipper::Coord_grid& c, const Skeleton_basic::Neighbours& neigh, const int& box ); int box_; }; //! Fast template skeletonisation implementation /*! \ingroup g_skel */ template class Skeleton_fast : public Skeleton_base { public: // helper classes class Neighbours { public: Neighbours() {} Neighbours( const clipper::Xmap_base &map, const float min_dist = 0.5, const float max_dist = 2.5 ); clipper::Coord_grid operator[] (int i) const { return nlist[i]; } int size() const { return nlist.size(); } private: std::vector nlist; }; // methods //! constructor Skeleton_fast() {} //! constructor: shorthand for constructor+operator Skeleton_fast( clipper::Xmap& xskl, const clipper::Xmap& xmap ) { (*this)( xskl, xmap ); } //! Skeletonise a map bool operator() ( clipper::Xmap& xskl, const clipper::Xmap& xmap ) const; private: mutable int cube[3][3][3]; mutable Neighbours neigh; bool isInSkel( const clipper::Xmap& xskl, const clipper::Coord_grid& c ) const; void flood_cube( const int x, const int y, const int z ) const; }; } // namespace clipper #endif clipper/clipper/contrib/test_contrib.cpp000644 000765 000000 00000047057 11766652736 020742 0ustar00ccbwheel000000 000000 /* test_contrib.cpp: implementation file for clipper contrib self-test */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "test_contrib.h" #include "mapfilter.h" #include "convolution_search.h" #include "fffear.h" #include "sfcalc.h" #include "sfcalc_obs.h" #include "sfweight.h" #include "sfscale.h" #include "../core/test_data.h" #include "../core/hkl_compute.h" namespace clipper { namespace data { float contrib_vals[] = {62085,0,-2.35103e-05,-537.853,2.04953e-05,271.468,313.756,-1.14655e-05,88.939,-1.97969e-06,-1.41777e-05,137.227,-1020.36,-230.467,258.784,19.4909,-21.0352,168.158,82.8908,82.9012,-3.63488e-05,-106.365,-4.12642,311.855,-182.047,291.716,-473.216,24.3527,58.3351,-90.6147,-72.7842,46.5314,123.021,-21.1225,-156.35,110.062,-277.139,-442.304,-142.18,89.8283,1.87174e-05,-73.6002,271.811,-64.1525,-270.657,-265.162,273.196,779.432,256.913,276.635,226.079,544.524,644.946,-244.673,8.01921e-06,-504.567,4.02743,-451.095,27.369,95.8539,-1049.43,0,332.786,-326.619,-120.613,-233.546,374.933,-125.7,-1.43747e-05,328.855,67.4085,-117.594,-579.966,-250.85,-286.214,421.978,-407.023,-3.5e-12,379.259,20.3695,-546.954,33.0029,638.675,-649.005,70.5812,-146.142,224.169,43.466,302.437,49.827,390.892,-184.531,215.482,-101.874,545.265,474.695,-3.76247e-05,364.171,-5.44969e-05,-1246.74,-2.18374e-05,-499.581,0.99955,5.34325e-06,70.7734,-3.57623e-06,-81.8145,0.965747,629.401,-2.29999e-05,196.403,-7.17707e-06,0.999995,56.9272,-1.26714e-06,-5.00108,5.96175e-07,0.47382,-1.68563e-05,163.153,-2.71878e-06,26.3152,0.803509,-636.356,-143.732,169.765,38.3443,0.981854,110.28,8.30599,-57.1612,-4.30521,0.880984,6.49867,-51.951,11.3566,-90.7857,0.504998,187.239,187.262,61.0691,61.0767,0.844098,-3.9956e-05,-116.921,-1.60269e-05,-46.8987,0.19955,-6.80942,514.623,-1.80122,136.128,0.937416,-158.815,254.487,-13.0074,20.8433,0.826057,-459.028,23.6226,-46.6823,2.40237,0.964024,64.2033,-99.7301,9.28487,-14.4226,0.621669,-25.9256,4.45139,-35.6622,6.12313,0.102692,34.3516,-24.1816,77.2152,-54.3552,0.601134,-203.365,-324.564,11.8764,18.9543,0.961987,-104.664,66.1263,3.25264,-2.055,0.706816,9.51035e-05,-373.964,3.97517e-05,-156.311,0.736061,186.115,-43.9266,-23.964,5.65595,0.917733,-149.75,-146.71,34.3991,33.7007,0.918732,216.55,617.822,-2.34832,-6.6998,0.983464,103.747,111.711,-47.8103,-51.4805,0.933024,138.133,332.702,-27.9613,-67.3465,0.978446,600.51,-227.816,37.9841,-14.4101,0.978923,5.68373e-06,-357.619,-7.21378e-07,16.5032,0.999258,3.50463,-392.538,0.0360139,-4.03376,0.967671,12.9659,45.4102,-3.82199,-13.3857,0.486054,-687.716,5e-12,71.8843,4.5e-12,1,231.469,-227.18,-9.31488,9.14227,0.965045,-76.4861,-148.101,8.49971,16.4581,0.864654,333.513,-111.814,11.3842,-3.81669,0.96192,-3.95762e-06,90.5398,6.19183e-06,-82.0133,0.961299,-29.0476,50.6733,-40.9055,71.3594,0.333013,-455.874,-197.177,-2.65068,-1.14648,0.974159,-180.118,265.555,21.9202,-32.3179,0.979928,-5.86636,-3.24e-12,152.988,1.5e-12,0.987289,81.058,4.35351,-100.564,-5.40116,0.932738,-457.759,27.6209,5.42575,-0.327387,0.976693,586.908,-596.401,17.798,-18.0858,0.990935,199.589,-413.259,72.816,-150.769,0.873015,530.378,102.839,175.409,34.0114,0.946546,235.809,38.8499,-10.2464,-1.68811,0.939609,323.264,-152.605,12.3157,-5.81392,0.957015,165.082,-78.0461,-6.46434,3.05617,0.898444,298.646,259.994,-75.8603,-66.0422,0.98677,-3.71094e-06,35.9183,9.71826e-06,-128.722,0.997217}; float contrib_tols[] = {3.1,1e-09,0.00038,0.027,9.7e-05,0.014,0.016,6.1e-05,0.0045,8.5e-05,0.00012,0.007,0.051,0.012,0.013,0.001,0.0011,0.0085,0.0042,0.0042,0.00025,0.0058,0.00032,0.016,0.0093,0.015,0.024,0.0016,0.0031,0.0046,0.0038,0.0024,0.0063,0.0012,0.008,0.0056,0.014,0.022,0.0073,0.0047,0.00012,0.0038,0.014,0.0033,0.014,0.013,0.014,0.039,0.013,0.014,0.012,0.027,0.032,0.012,9e-05,0.025,0.00036,0.023,0.0014,0.0049,0.053,0.00048,0.017,0.016,0.0062,0.012,0.019,0.0064,0.00012,0.017,0.0035,0.006,0.029,0.013,0.014,0.021,0.021,0.00018,0.019,0.0012,0.028,0.002,0.032,0.033,0.0036,0.0074,0.011,0.0022,0.015,0.0026,0.02,0.0093,0.011,0.0052,0.027,0.024,0.0002,0.018,0.00089,0.063,0.00036,0.025,5e-05,2.5e-05,0.0036,2.9e-05,0.0042,4.8e-05,0.032,0.00012,0.0099,3.8e-05,5e-05,0.0029,5.4e-05,0.00027,4.1e-06,2.4e-05,0.00015,0.0082,2.4e-05,0.0014,4.1e-05,0.032,0.0076,0.0088,0.0021,4.9e-05,0.0056,0.00044,0.0029,0.00024,4.4e-05,0.00036,0.0027,0.00063,0.0046,2.6e-05,0.0095,0.0096,0.0031,0.0031,4.2e-05,0.00027,0.0063,0.00011,0.0025,1.1e-05,0.00052,0.026,0.00014,0.0069,4.7e-05,0.0082,0.013,0.0007,0.0011,4.1e-05,0.023,0.0015,0.0025,0.00015,4.8e-05,0.0033,0.0051,0.00048,0.00075,3.1e-05,0.0013,0.00026,0.0018,0.00036,5.2e-06,0.0018,0.0012,0.004,0.0028,3e-05,0.01,0.016,0.00073,0.0012,4.8e-05,0.0053,0.0035,0.00019,0.00013,3.6e-05,0.0006,0.019,0.00025,0.008,3.8e-05,0.0094,0.0023,0.0013,0.00031,4.6e-05,0.0077,0.0075,0.0018,0.0018,4.6e-05,0.011,0.031,0.00015,0.00038,4.9e-05,0.0053,0.0058,0.0026,0.0028,4.7e-05,0.007,0.017,0.0015,0.0036,4.9e-05,0.03,0.011,0.0022,0.00082,4.9e-05,6.4e-05,0.018,5.9e-06,0.001,5e-05,0.00032,0.02,4.5e-06,0.00035,4.8e-05,0.00067,0.0023,0.0002,0.00069,2.5e-05,0.035,0.00031,0.0038,3.3e-05,5e-05,0.012,0.012,0.00056,0.00053,4.8e-05,0.0039,0.0075,0.00048,0.00093,4.3e-05,0.017,0.0057,0.00067,0.00024,4.8e-05,3.2e-05,0.0045,2.9e-05,0.0041,4.8e-05,0.0015,0.0026,0.0021,0.0037,1.7e-05,0.023,0.01,0.00021,0.00012,4.9e-05,0.0093,0.013,0.0012,0.0017,4.9e-05,0.00042,2.7e-06,0.0078,6.9e-05,4.9e-05,0.0042,0.00025,0.0052,0.00032,4.7e-05,0.023,0.0017,0.00036,2.7e-05,4.9e-05,0.03,0.03,0.001,0.0011,5e-05,0.01,0.021,0.0037,0.0076,4.4e-05,0.027,0.0053,0.0089,0.0017,4.7e-05,0.012,0.002,0.00066,0.00011,4.7e-05,0.016,0.0077,0.00065,0.00031,4.8e-05,0.0084,0.004,0.00042,0.00019,4.5e-05,0.015,0.013,0.004,0.0034,4.9e-05,1.9e-05,0.0019,4.6e-05,0.0065,5e-05}; int contrib_size = sizeof(contrib_vals)/sizeof(contrib_vals[0]); } bool Test_contrib::operator() () { data_val = std::vector( data::contrib_vals, data::contrib_vals+data::contrib_size ); data_tol = std::vector( data::contrib_tols, data::contrib_tols+data::contrib_size ); typedef HKL_info::HKL_reference_index HRI; data::Test_data data; const HKL_data& fsig = data.hkl_data_f_sigf(); const HKL_data& abcd = data.hkl_data_abcd(); const clipper::Atom_list& xyzb = data.atom_list(); const Spacegroup spgr = fsig.hkl_info().spacegroup(); const Cell cell = fsig.hkl_info().cell(); const Resolution reso = fsig.hkl_info().resolution(); typedef HKL_info::HKL_reference_index HRI; typedef Xmap::Map_reference_index MRI; // test sfcalc objects { // select spacegroup std::vector hallsymbols; for ( int i = 0; i < data::sgdata_size; i += 10 ) hallsymbols.push_back( data::sgdata[i].hall ); // build model Atom_list atoms; Atom atom = Atom::null(); atom.set_occupancy( 1.0 ); atom.set_u_iso( 0.5 ); atom.set_element( "C" ); atom.set_coord_orth( Coord_orth( 12, 8, 5 ) ); atoms.push_back( atom ); atom.set_element( "N" ); atom.set_coord_orth( Coord_orth( 11, 6, 4 ) ); atoms.push_back( atom ); atom.set_element( "O" ); atom.set_coord_orth( Coord_orth( 13, 5, 4 ) ); atoms.push_back( atom ); // calc cell Cell cellc( Cell_descr( 37, 37, 37 ) ); Cell cellha( Cell_descr( 37, 37, 37, 120, 90, 90 ) ); Cell cellhb( Cell_descr( 37, 37, 37, 90, 120, 90 ) ); Cell cellhc( Cell_descr( 37, 37, 37, 90, 90, 120 ) ); Cell cg; String symbol; Spacegroup sg; for ( int s = 0; s < hallsymbols.size(); s++ ) { try { symbol = hallsymbols[s]; sg = Spacegroup( Spgr_descr( symbol, Spgr_descr::Hall ) ); // identify trigonal/hexagonal groups cg = cellc; for ( int sym = 1; sym < sg.num_symops(); sym++ ) { if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == -1 ) || ( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == -1 ) ) cg = cellha; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == -1 ) || ( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == -1 ) ) cg = cellhb; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == -1 ) || ( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == -1 ) ) cg = cellhc; } HKL_info hkl_info( sg, cg, Resolution( 5.0 ), true ); HKL_data fp1( hkl_info ); HKL_data fp2( hkl_info ); SFcalc_iso_sum( fp1, atoms ); SFcalc_iso_fft( fp2, atoms, 2.5, 2.5, 0.25 ); // begin extra fft tests Grid_sampling gg( sg, cg, hkl_info.resolution() ); Xmap xg( sg, cg, gg ); FFTmap fftmap( sg, cg, gg ); xg.fft_from( fp2, Xmap_base::Normal ); xg.fft_to( fp2, Xmap_base::Sparse ); fftmap.fft_rfl_to_map( fp2, xg ); xg.fft_to( fp2, Xmap_base::Normal ); xg.fft_from( fp2, Xmap_base::Sparse ); fftmap.fft_map_to_rfl( xg, fp2 ); // end extra fft tests float tol = 0.005 * fp1[ HKL( 0, 0, 0 ) ].f(); for ( HRI ih = fp1.first(); !ih.last(); ih.next() ) { std::complex ab1(0.0,0.0), ab2(0.0,0.0); if ( !fp1[ih].missing() ) ab1 = fp1[ih]; if ( !fp2[ih].missing() ) ab2 = fp2[ih]; test( "SF-A", ab1.real(), ab2.real(), tol ); test( "SF-B", ab1.imag(), ab2.imag(), tol ); } } catch ( Message_base ) { test( "SFSG "+symbol, sg.spacegroup_number(), -1 ); } } } // test sfcalc_obs and sfweight { // sfcalc_obs HKL_data fcal( fsig.hkl_info() ); SFcalc_obs_bulk sfcb; sfcb( fcal, fsig, xyzb ); // sfcalc_obs results for ( HRI ih = fcal.first(); !ih.last(); ih.next() ) if ( ih.index() % 20 == 0 ) { std::complex ab( fcal[ih] ); test( "SFO-A", ab.real() ); test( "SFO-B", ab.imag() ); } // sfweight //SFcalc_iso_fft sfc; //sfc( fcal, xyzb ); HKL_data fb1( fsig.hkl_info() ), fb2( fsig.hkl_info() ); HKL_data fd1( fsig.hkl_info() ), fd2( fsig.hkl_info() ); HKL_data phiw1(fsig.hkl_info()), phiw2(fsig.hkl_info()); HKL_data flag( fsig.hkl_info() ); HKL_data abcd( fsig.hkl_info() ), abcd2( fsig.hkl_info() ); abcd = data32::ABCD( 0.0, 0.0, 0.0, 0.0 ); for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( !fsig[ih].missing() ) flag[ih].flag() = SFweight_spline::BOTH; else flag[ih].flag() = SFweight_spline::NONE; clipper::SFweight_spline sfw( 600, 12 ); bool fl = sfw( fb1, fd1, phiw1, fsig, fcal, flag ); if ( !fl ) test( "SFW-FAIL", 1, 0 ); // sfweight results for ( HRI ih = phiw1.first(); !ih.last(); ih.next() ) if ( !fsig[ih].missing() ) if ( ih.index() % 20 == 0 ) { std::complex ab_b( fb1[ih] ); std::complex ab_d( fd1[ih] ); test( "SFWB-A", ab_b.real() ); test( "SFWB-B", ab_b.imag() ); test( "SFWD-A", ab_d.real() ); test( "SFWD-B", ab_d.imag() ); test( "SFW-W", phiw1[ih].fom() ); } // sfweight-hl results HKL_data fsig0( fsig.hkl_info() ); for ( HRI ih = fsig.first(); !ih.last(); ih.next() ) if ( !fsig[ih].missing() ) fsig0[ih] = data32::F_sigF( fsig[ih].f(), 0.0 ); clipper::SFweight_spline sfw1( 600, 12 ), sfw2( 600, 12 ); bool fl1 = sfw1( fb1, fd1, phiw1, fsig0, fcal, flag ); if ( !fl1 ) test( "SFW-FAIL1", 1, 0 ); bool fl2 = sfw2( fb2, fd2, phiw2, abcd2, fsig0, abcd, fcal, flag ); if ( !fl2 ) test( "SFW-FAIL2", 1, 0 ); std::vector params_e1 = sfw1.params_error(); std::vector params_s1 = sfw1.params_scale(); std::vector params_e2 = sfw2.params_error(); std::vector params_s2 = sfw2.params_scale(); for ( int i = 0; i < params_e1.size(); i++ ) { test( "SFWHL-E", params_e1[i], params_e2[i], 0.025 ); test( "SFWHL-S", params_s1[i], params_s2[i], 0.025 ); } for ( HRI ih = fsig0.first(); !ih.last(); ih.next() ) if ( !fsig0[ih].missing() ) { clipper::SFweight_spline::TargetResult r00, r01, r10, r11, rhl; for ( double s = 0.20; s <= 1.01; s += 0.2 ) { for ( double p = 0.20; p <= 1.01; p += 0.2 ) { double w = p * fsig0[ih].f(); w = w * w; const double d = 0.000001; r00 = sfw1.targetfn( ih.hkl_class(), fsig0[ih], fcal[ih], s, w ); rhl = sfw1.targethl( ih.hkl_class(), fsig0[ih], abcd[ih], fcal[ih], s, w ); //std::cout << fsig0[ih].f() << " " << fcal[ih].f() << " " << s << " " << w << " " << r00.r << " " << rhl.r << std::endl; test( "SFW-TGT-CMP", r00.r, rhl.r, 1.0 ); r00 = sfw1.targetfn( ih.hkl_class(), fsig0[ih], fcal[ih], s, w ); r01 = sfw1.targetfn( ih.hkl_class(), fsig0[ih], fcal[ih], s, w+d ); r10 = sfw1.targetfn( ih.hkl_class(), fsig0[ih], fcal[ih], s+d, w ); r11 = sfw1.targetfn( ih.hkl_class(), fsig0[ih], fcal[ih], s+d, w+d ); test( "SFW-FN-DW ", (r01.r-r00.r)/d, r00.dw, 0.02 ); test( "SFW-FN-DS ", (r10.r-r00.r)/d, r00.ds, 0.02 ); test( "SFW-FN-DWW", (r01.dw-r00.dw)/d, r00.dww, 0.02 ); test( "SFW-FN-DSS", (r10.ds-r00.ds)/d, r00.dss, 0.02 ); r00 = sfw1.targethl( ih.hkl_class(), fsig0[ih], abcd[ih], fcal[ih], s, w ); r01 = sfw1.targethl( ih.hkl_class(), fsig0[ih], abcd[ih], fcal[ih], s, w+d ); r10 = sfw1.targethl( ih.hkl_class(), fsig0[ih], abcd[ih], fcal[ih], s+d, w ); r11 = sfw1.targethl( ih.hkl_class(), fsig0[ih], abcd[ih], fcal[ih], s+d, w+d ); test( "SFW-HL-DW ", (r01.r-r00.r)/d, r00.dw, 0.02 ); test( "SFW-HL-DS ", (r10.r-r00.r)/d, r00.ds, 0.02 ); test( "SFW-HL-DWW", (r01.dw-r00.dw)/d, r00.dww, 0.02 ); test( "SFW-HL-DSS", (r10.ds-r00.ds)/d, r00.dss, 0.02 ); } } } } // test map filter objects { HKL_data pw( fsig.hkl_info() ); HKL_data fp( fsig.hkl_info() ); pw.compute( abcd, data32::Compute_phifom_from_abcd() ); fp.compute( fsig, pw, data32::Compute_fphi_from_fsigf_phifom() ); Grid_sampling grid( spgr, cell, reso, 2.5 ); Xmap xmap( spgr, cell, grid ); xmap.fft_from( fp ); MapFilterFn_step step( 2.5 ); MapFilter_slow fltr1( step, 1.0, MapFilter_slow::Relative ); MapFilter_fft fltr2( step, 1.0, MapFilter_fft::Relative ); Xmap f1, f2; fltr1( f1, xmap ); fltr2( f2, xmap ); for ( MRI ix = xmap.first(); !ix.last(); ix.next() ) test( "MAPFILTER", f1[ix], f2[ix], 0.0001 ); } // test the convolution and fffear objects { HKL_data pw( fsig.hkl_info() ); HKL_data fp( fsig.hkl_info() ); pw.compute( abcd, data32::Compute_phifom_from_abcd() ); fp.compute( fsig, pw, data32::Compute_fphi_from_fsigf_phifom() ); Grid_sampling grid( spgr, cell, reso, 2.5 ); Xmap xmap( spgr, cell, grid ); xmap.fft_from( fp ); Xmap r1( Spacegroup::p1(), xmap.cell(), xmap.grid_sampling() ); Xmap r2( Spacegroup::p1(), xmap.cell(), xmap.grid_sampling() ); int irad = 3; clipper::Grid_range tg( clipper::Coord_grid(-irad,-irad,-irad), clipper::Coord_grid( irad, irad, irad) ); NXmap target( xmap.cell(), xmap.grid_sampling(), tg ); NXmap weight( xmap.cell(), xmap.grid_sampling(), tg ); target = weight = 0.0; for ( Coord_grid c = tg.min(); !c.last(tg); c.next(tg) ) { if ( c*c <= 5 ) { target.set_data(c-tg.min(),xmap.get_data(c)); weight.set_data(c-tg.min(),1.0); } } Convolution_search_slow conv1( xmap ); Convolution_search_fft conv2( xmap ); conv1( r1, target ); conv2( r2, target ); for ( MRI ix = r1.first(); !ix.last(); ix.next() ) test( "CONVOL", r1[ix], r2[ix], 0.0001 ); FFFear_slow srch1( xmap ); FFFear_fft srch2( xmap ); srch1( r1, target, weight ); srch2( r2, target, weight ); for ( MRI ix = r1.first(); !ix.last(); ix.next() ) test( "FFFEAR", r1[ix], r2[ix], 0.0001 ); } // test anisotropic scaling { // expand to P1 Spacegroup spgrp1( Spacegroup::P1 ); HKL_info hkl1( spgrp1, cell, fsig.hkl_info().resolution(), true ); HKL_data fs( hkl1 ); for ( HRI ih = hkl1.first(); !ih.last(); ih.next() ) fs[ih] = fsig[ih.hkl()]; // make data objects HKL_data fp( fs.hkl_info() ); HKL_data fs1 = fs; HKL_data fs2 = fs; U_aniso_orth u_ref( 0.10, 0.13, 0.17, -0.02, 0.03, -0.04 ); // simulate aniso data for ( HRI ih = fs.first(); !ih.last(); ih.next() ) if ( !fs[ih].missing() ) { Coord_reci_orth c = ih.hkl().coord_reci_orth(cell); double s = exp( Util::twopi2() * u_ref.quad_form( c ) ); fs1[ih].scale(s); fs2[ih].scale(1.0/s); fp[ih] = data32::F_phi( fs[ih].f(), 0.0 ); } // now attempt scaling SFscale_aniso::TYPE F = SFscale_aniso::F; SFscale_aniso sfscl; sfscl( fs1, fp ); U_aniso_orth u_wrk1 = sfscl.u_aniso_orth(F); sfscl( fp, fs2 ); U_aniso_orth u_wrk2 = sfscl.u_aniso_orth(F); test( "ANISO-O-00", u_ref.mat00(), u_wrk1.mat00(), 1.0e-6 ); test( "ANISO-O-11", u_ref.mat11(), u_wrk1.mat11(), 1.0e-6 ); test( "ANISO-O-22", u_ref.mat22(), u_wrk1.mat22(), 1.0e-6 ); test( "ANISO-O-01", u_ref.mat01(), u_wrk1.mat01(), 1.0e-6 ); test( "ANISO-O-02", u_ref.mat02(), u_wrk1.mat02(), 1.0e-6 ); test( "ANISO-O-12", u_ref.mat12(), u_wrk1.mat12(), 1.0e-6 ); test( "ANISO-C-00", u_ref.mat00(), u_wrk2.mat00(), 1.0e-6 ); test( "ANISO-C-11", u_ref.mat11(), u_wrk2.mat11(), 1.0e-6 ); test( "ANISO-C-22", u_ref.mat22(), u_wrk2.mat22(), 1.0e-6 ); test( "ANISO-C-01", u_ref.mat01(), u_wrk2.mat01(), 1.0e-6 ); test( "ANISO-C-02", u_ref.mat02(), u_wrk2.mat02(), 1.0e-6 ); test( "ANISO-C-12", u_ref.mat12(), u_wrk2.mat12(), 1.0e-6 ); } return ( error_count == 0 ); } } // namespace clipper clipper/clipper/contrib/test_contrib.h000644 000765 000000 00000004736 11766652736 020404 0ustar00ccbwheel000000 000000 /*! \file lib/test_contrib.h Header file for clipper contrib self-test functions */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_TEST_CONTRIB #define CLIPPER_TEST_CONTRIB #include "../core/clipper_test.h" namespace clipper { class Test_contrib : public Test_base { public: //! do the self-tests bool operator() (); }; } // namespace clipper #endif clipper/clipper/cns/cns_hkl_io.cpp000644 000765 000000 00000043026 11766652736 017466 0ustar00ccbwheel000000 000000 /* cns_hkl_io.cpp: class file for reflection data cns_hkl importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "cns_hkl_io.h" extern "C" { #include #include } namespace clipper { clipper::String cnstok( FILE* f ) { String s; char c = fgetc( f ); while ( c > '\0' && ! ( c > ' ' && c != '=' ) ) { c = fgetc( f ); } while ( c > '\0' && ( c > ' ' && c != '=' ) ) { s += toupper(c); c = fgetc( f ); } return s; } clipper::String cnsrmk( FILE* f ) { String s; char c = fgetc( f ); while ( c >= ' ' ) { s += toupper(c); c = fgetc( f ); } return s; } /*! Constructing an CNS_HKLfile does nothing except flag the object as not attached to any file for either input or output */ CNS_HKLfile::CNS_HKLfile() { mode = NONE; } /*! Close any files which were left open. This is particularly important since to access the CNS_HKL file efficiently, data reads and writes are deferred until the file is closed. */ CNS_HKLfile::~CNS_HKLfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case NONE: break; } } /*! The file is opened for reading. This CNS_HKLfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another CNS_HKLfile object could be used to access another file. \param filename_in The input filename or pathname. */ void CNS_HKLfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "CNS_HKLfile: open_read - File already open" ) ); // open the cns_hkl f_sigf_i = NULL; phi_wt_i = NULL; f_phi_i = NULL; abcd_i = NULL; flag_i = NULL; filename = filename_in; FILE* cns_hkl = fopen( filename.c_str(), "r" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: open_read - Could not read: "+filename ) ); mode = READ; // read the headers... up to first NREF String s, t, symops; ftype cell[6] = { 0.0, 0.0, 0.0, 90.0, 90.0, 90.0 }; while ( (s=cnstok(cns_hkl)).length() > 0 ) { t = (s+" ").substr(0,4); if ( t == "NREF" ) break; if ( t == "REMA" ) { s = cnsrmk(cns_hkl); std::vector toks = s.split( " =" ); if ( toks[0] == "SYMOP" ) { if ( toks.size() > 1 ) symops += toks[1].split(" ();")[0] + ";"; } if ( toks.size() >= 12 ) { if ( toks[0] == "A" && toks[2] == "B" && toks[4] == "C" ) { cell[0] = toks[1].f(); cell[1] = toks[3].f(); cell[2] = toks[5].f(); } } if ( toks.size() >= 12 ) { if ( toks[6] == "ALPHA" && toks[8] == "BETA" && toks[10] == "GAMMA" ) { cell[3] = toks[7].f(); cell[4] = toks[9].f(); cell[5] = toks[11].f(); } } } } if ( cell[0]*cell[1]*cell[2] > 0.0 ) { Cell_descr cd( cell[0], cell[1], cell[2], cell[3], cell[4], cell[5] ); cell_ = Cell( cd ); resolution_ = resolution( cell_ ); hkl_sampling_ = HKL_sampling( cell_, resolution_ ); std::cerr << cell_.format() << resolution_.limit() << std::endl; } if ( symops.length() > 0 ) { Spgr_descr sd( symops ); spacegroup_ = Spacegroup( sd ); std::cerr << spacegroup_.symbol_xhm() << std::endl; } fclose( cns_hkl ); } /*! Close the file after reading. This command also actually fills in the data in any HKL_data structures which have been marked for import. */ void CNS_HKLfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "CNS_HKLfile: no file open for read" ) ); // make sure the data list is sized if ( f_sigf_i != NULL ) f_sigf_i->update(); if ( phi_wt_i != NULL ) phi_wt_i->update(); if ( f_phi_i != NULL ) f_phi_i->update(); if ( abcd_i != NULL ) abcd_i->update(); if ( flag_i != NULL ) flag_i->update(); for ( int i = 0; i < fphis_i.size(); i++ ) fphis_i[i].first->update(); xtype fo[2], pw[2], fc[2], hl[4], fl[1]; xtype fphis[256][2]; // limit of 256 fphi column groups per CNS file HKL hkl; FILE* cns_hkl = fopen( filename.c_str(), "r" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: import_hkl_data - Could not read: "+filename ) ); // read the data from the CNS_HKL String s, t; while ( (s=cnstok(cns_hkl)).length() > 0 ) { t = (s+" ").substr(0,4); if ( t == "INDE" ) break; } while ( s.length() > 0 ) { hkl.h() = cnstok(cns_hkl).i(); hkl.k() = cnstok(cns_hkl).i(); hkl.l() = cnstok(cns_hkl).i(); fo[0]=fo[1]=pw[0]=pw[1]=fc[0]=fc[1]=hl[0]=hl[1]=hl[2]=hl[3]=fl[0]=0.0; for ( int i = 0; i < fphis_i.size(); i++ ) fphis[i][0]=fphis[i][1]=0.0; while ( 1 ) { s=cnstok(cns_hkl); t = (s+" ").substr(0,4); if ( s.length() == 0 || t == "INDE" ) { break; } else if ( t == "FOBS" ) { fo[0] = cnstok(cns_hkl).f(); pw[0] = Util::d2rad(cnstok(cns_hkl).f()); } else if ( t == "SIGM" ) { fo[1] = cnstok(cns_hkl).f(); } else if ( t == "FOM " ) { pw[1] = cnstok(cns_hkl).f(); } else if ( t == "FCAL" ) { fc[0] = cnstok(cns_hkl).f(); fc[1] = Util::d2rad(cnstok(cns_hkl).f()); } else if ( t == "ABCD" ) { hl[0] = cnstok(cns_hkl).f(); hl[1] = cnstok(cns_hkl).f(); hl[2] = cnstok(cns_hkl).f(); hl[3] = cnstok(cns_hkl).f(); } else if ( t == "TEST" ) { fl[0] = cnstok(cns_hkl).f(); } else { for ( int i = 0; i < fphis_i.size(); i++ ) if ( s == fphis_i[i].second ) { fphis[i][0] = cnstok(cns_hkl).f(); fphis[i][1] = Util::d2rad(cnstok(cns_hkl).f()); } } } if ( f_sigf_i != NULL ) f_sigf_i->data_import( hkl, fo ); if ( phi_wt_i != NULL ) phi_wt_i->data_import( hkl, pw ); if ( f_phi_i != NULL ) f_phi_i->data_import( hkl, fc ); if ( abcd_i != NULL ) abcd_i->data_import( hkl, hl ); if ( flag_i != NULL ) flag_i->data_import( hkl, fl ); for ( int i = 0; i < fphis_i.size(); i++ ) fphis_i[i].first->data_import( hkl, fphis[i] ); } fclose( cns_hkl ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). \param filename_out The output filename or pathname. */ void CNS_HKLfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "CNS_HKLfile: open_write - File already open" ) ); // open the output cns_hkl hkl_ptr = NULL; f_sigf_o = NULL; phi_wt_o = NULL; f_phi_o = NULL; abcd_o = NULL; flag_o = NULL; filename = filename_out; FILE* cns_hkl = fopen( filename.c_str(), "w" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: open_write - Could not write: "+filename ) ); fclose( cns_hkl ); mode = WRITE; } /*! Close the file after writing. This command also actually writes the data reflection list from the HKL_info object and the data from any HKL_data objects which have been marked for import. */ void CNS_HKLfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "CNS_HKLfile: close_write - no file open for write" ) ); // export the marked list data to an cns_hkl file if ( hkl_ptr == NULL ) Message::message( Message_fatal( "CNS_HKLfile: close_write - no refln list exported" ) ); const HKL_info& hklinf = *hkl_ptr; HKL hkl; xtype x[4]; float f1, f2, f3, f4; FILE* cns_hkl = fopen( filename.c_str(), "w" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: close_write - Could not write: "+filename ) ); fprintf( cns_hkl, "NREF=%i\n", hklinf.num_reflections() ); HKL_info::HKL_reference_index ih; for ( ih = hklinf.first(); !ih.last(); ih.next() ) { f1 = f2 = f3 = f4 = 0.0; // default sigf to 0 in case missing hkl = ih.hkl(); fprintf( cns_hkl, "INDE %i %i %i", hkl.h(), hkl.k(), hkl.l() ); if ( f_sigf_o != NULL ) { f_sigf_o->data_export( hkl, x ); for ( int i = 0; i < 4; i++ ) if ( Util::is_nan(x[i]) ) x[i] = 0.0; f1 = float( x[0] ); f2 = float( x[1] ); } if ( phi_wt_o != NULL ) { phi_wt_o->data_export( hkl, x ); for ( int i = 0; i < 4; i++ ) if ( Util::is_nan(x[i]) ) x[i] = 0.0; x[0] = Util::rad2d(x[0]); f3 = float( x[0] ); f4 = float( x[1] ); } fprintf( cns_hkl, " FOBS=%.3f %.3f SIGM=%.3f FOM=%.3f",f1,f3,f2,f4 ); if ( f_phi_o != NULL ) { f_phi_o->data_export( hkl, x ); for ( int i = 0; i < 4; i++ ) if ( Util::is_nan(x[i]) ) x[i] = 0.0; x[1] = Util::rad2d(x[1]); fprintf( cns_hkl, " FCAL=%.3f %.3f",float(x[0]),float(x[1]) ); } if ( abcd_o != NULL ) { abcd_o->data_export( hkl, x ); for ( int i = 0; i < 4; i++ ) if ( Util::is_nan(x[i]) ) x[i] = 0.0; fprintf( cns_hkl, " HLA=%.1f HLB=%.1f HLC=%.1f HLD=%.1f",float(x[0]),float(x[1]),float(x[2]),float(x[3]) ); } if ( flag_o != NULL ) { abcd_o->data_export( hkl, x ); for ( int i = 0; i < 4; i++ ) if ( Util::is_nan(x[i]) ) x[i] = 0.0; fprintf( cns_hkl, " TEST=%i",Util::intr(x[0]) ); } fprintf( cns_hkl, "\n" ); } fclose( cns_hkl ); mode = NONE; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& CNS_HKLfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& CNS_HKLfile::cell() const { return cell_; } /*! Get the resolution limit from the MTZ file. \return The resolution. */ const Resolution& CNS_HKLfile::resolution() const { return resolution_; } /*! Get the HKL sampling from the MTZ file. \return The hkl_sampling. */ const HKL_sampling& CNS_HKLfile::hkl_sampling() const { return hkl_sampling_; } /*! Get the resolution limit from the CNS_HKL file. Since a CNS_HKL file does not contain cell information, a Cell object must be supplied, which will be used to determine the resultion. The result is the resolution determined by the most extreme reflection in the file. \return The resolution. */ Resolution CNS_HKLfile::resolution( const Cell& cell ) const { if ( mode != READ ) Message::message( Message_fatal( "CNS_HKLfile: resolution - no file open for read" ) ); FILE* cns_hkl = fopen( filename.c_str(), "r" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: resolution - Could not read: "+filename ) ); // read the reflections from the cns_hkl HKL hkl; ftype slim = 0.0; String s, t; while ( (s=cnstok(cns_hkl)).length() > 0 ) { t = (s+" ").substr(0,4); if ( t == "INDE" ) { hkl.h() = cnstok(cns_hkl).i(); hkl.k() = cnstok(cns_hkl).i(); hkl.l() = cnstok(cns_hkl).i(); slim = Util::max( slim, hkl.invresolsq(cell) ); } } fclose( cns_hkl ); return Resolution( 1.0/sqrt(slim) ); } /*! Import the list of reflection HKLs from an CNS_HKL file into an HKL_info object. For most CNS files, there is no cell or spacegroup information: In this case that data must already be present in the HKL_info object. If the resolution limit of the HKL_info object is lower than the limit of the file, any excess reflections will be rejected, as will any systematic absences or duplicates. For recent CNS files with the cell and symops in the remarks fields, the current state of the HKL_info object is discarded and replaced with the information from the file. \param target The HKL_info object to be initialised. */ void CNS_HKLfile::import_hkl_info( HKL_info& target ) { if ( mode != READ ) Message::message( Message_fatal( "CNS_HKLfile: import_hkl_info - no file open for read" ) ); FILE* cns_hkl = fopen( filename.c_str(), "r" ); if ( cns_hkl == NULL ) Message::message( Message_fatal( "CNS_HKLfile: import_hkl_info - Could not read: "+filename ) ); if ( !cell_.is_null() && !spacegroup_.is_null() && !resolution_.is_null() ) target.init( spacegroup_, cell_, resolution_, false ); ftype slim = target.resolution().invresolsq_limit(); // read the reflections from the cns_hkl std::vector hkls; HKL hkl; String s, t; while ( (s=cnstok(cns_hkl)).length() > 0 ) { t = (s+" ").substr(0,4); if ( t == "INDE" ) { hkl.h() = cnstok(cns_hkl).i(); hkl.k() = cnstok(cns_hkl).i(); hkl.l() = cnstok(cns_hkl).i(); if ( hkl.invresolsq(target.cell()) < slim ) hkls.push_back( hkl ); } } fclose( cns_hkl ); target.add_hkl_list( hkls ); } /*! Import data from an CNS_HKL file into an HKL_data object. This routine does not actually read any data, but rather marks the data to be read when the file is closed. The data to be read (F_sigF or Phi_fom) will be selected based on the type of the HKL_data object. \param cdata The HKL_data object into which data is to be imported. */ void CNS_HKLfile::import_hkl_data( HKL_data_base& cdata ) { if ( mode != READ ) Message::message( Message_fatal( "CNS_HKLfile: import_hkl_data - no file open for read" ) ); if ( cdata.is_null() ) cdata.init( spacegroup_, cell_, hkl_sampling_ ); if ( cdata.type() == data32::F_sigF::type() ) f_sigf_i = &cdata; else if ( cdata.type() == data32::Phi_fom::type() ) phi_wt_i = &cdata; else if ( cdata.type() == data32::F_phi::type() ) f_phi_i = &cdata; else if ( cdata.type() == data32::ABCD::type() ) abcd_i = &cdata; else if ( cdata.type() == data32::Flag::type() ) flag_i = &cdata; else Message::message( Message_fatal( "CNS_HKLfile: import_hkl_data - data must be F_sigF/Phi_fom/F_phi/ABCD/Flag" ) ); } /*! Import data from an CNS_HKL file into an HKL_data object. This routine does not actually read any data, but rather marks the data to be read when the file is closed. The data to be read must be of type F_phi. A column name is given. \param cdata The HKL_data object into which data is to be imported. \param name The column name of the data to import. */ void CNS_HKLfile::import_hkl_data( HKL_data_base& cdata, const String name ) { if ( mode != READ ) Message::message( Message_fatal( "CNS_HKLfile: import_hkl_data - no file open for read" ) ); if ( cdata.is_null() ) cdata.init( spacegroup_, cell_, hkl_sampling_ ); if ( cdata.type() == data32::F_phi::type() ) fphis_i.push_back( std::pair(&cdata,name) ); else Message::message( Message_fatal( "CNS_HKLfile: import_hkl_data - data must be F_phi" ) ); } /*! Export the list of reflection HKLs to an CNS_HKL file from an HKL_info object. */ void CNS_HKLfile::export_hkl_info( const HKL_info& target ) { if ( mode != WRITE ) Message::message( Message_fatal( "CNS_HKLfile: export_hkl_info - no file open for write" ) ); hkl_ptr = ⌖ } /*! Export data from an HKL_data object into an CNS_HKL file. This routine does not actually write any data, but rather marks the data to be written when the file is closed. The data to be read (F_sigF or Phi_fom) will be selected based on the type of the HKL_data object. \param cdata The HKL_data object from which data is to be exported. */ void CNS_HKLfile::export_hkl_data( const HKL_data_base& cdata ) { if ( mode != WRITE ) Message::message( Message_fatal( "CNS_HKLfile: export_hkl_data - no file open for write" ) ); if ( cdata.type() == data32::F_sigF::type() ) f_sigf_o = &cdata; else if ( cdata.type() == data32::Phi_fom::type() ) phi_wt_o = &cdata; else if ( cdata.type() == data32::F_phi::type() ) f_phi_o = &cdata; else if ( cdata.type() == data32::ABCD::type() ) abcd_o = &cdata; else if ( cdata.type() == data32::Flag::type() ) flag_o = &cdata; else Message::message( Message_fatal( "CNS_HKLfile: export_hkl_data - data must be F_sigF/Phi_fom/F_phi/ABCD/Flag" ) ); } } // namespace clipper clipper/clipper/cns/cns_hkl_io.h000644 000765 000000 00000012124 11766652736 017126 0ustar00ccbwheel000000 000000 /*! \file lib/cns_hkl_io.h Header file for reflection data cns_hkl importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CNS_HKL_IO #define CLIPPER_CNS_HKL_IO #include "../core/hkl_datatypes.h" namespace clipper { //! CNS_HKL import/export parent class for clipper objects /*! This is the import/export class which can be linked to an cns_hkl file and be used to transfer data into or out of a Clipper data structure. */ class CNS_HKLfile { public: //! Constructor: does nothing CNS_HKLfile(); //! Destructor: close any file that was left open ~CNS_HKLfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for write access void open_write( const String filename_out ); //! Close a file after writing void close_write(); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file resolution const Resolution& resolution() const; //! get file HKL sampling const HKL_sampling& hkl_sampling() const; //! get file resolution (if no cell in file) Resolution resolution( const Cell& cell ) const; //! read the reflection list from the CNS_HKL file void import_hkl_info( HKL_info& target ); //! mark a hkl_data for import from CNS_HKL file void import_hkl_data( HKL_data_base& cdata ); //! mark a hkl_data for import from named column of a CNS_HKL file void import_hkl_data( HKL_data_base& cdata, const String name ); //! write the reflection list to the CNS_HKL file void export_hkl_info( const HKL_info& target ); //! mark a hkl_data for export to CNS_HKL file void export_hkl_data( const HKL_data_base& cdata ); private: enum CNS_HKLmode { NONE, READ, WRITE }; CNS_HKLmode mode; //!< file mode String filename; //!< input/output file HKL_data_base* f_sigf_i; //!< input HKL_data object HKL_data_base* phi_wt_i; //!< input HKL_data object HKL_data_base* f_phi_i ; //!< input HKL_data object HKL_data_base* abcd_i; //!< input HKL_data object HKL_data_base* flag_i; //!< input HKL_data object const HKL_data_base* f_sigf_o; //!< output HKL_data object const HKL_data_base* phi_wt_o; //!< output HKL_data object const HKL_data_base* f_phi_o; //!< output HKL_data object const HKL_data_base* abcd_o; //!< output HKL_data object const HKL_data_base* flag_o; //!< output HKL_data object //! object which supplies the hkl list (write mode only) const HKL_info* hkl_ptr; //! input HKL_data object std::vector > fphis_i; //! File spacegroup, cell, resolution Spacegroup spacegroup_; Cell cell_; Resolution resolution_; HKL_sampling hkl_sampling_; }; } // namespace clipper #endif clipper/clipper/cns/cns_map_io.cpp000644 000765 000000 00000055741 11766652736 017474 0ustar00ccbwheel000000 000000 /* map_io.cpp: class file for reflection data map importer */ //c Copyright (C) 2006 Jon A. Christopher, Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CNS licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CNS Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "cns_map_io.h" #include #include namespace clipper { namespace data { const char* cns_sg_data[] = { "Null","P 1","-P 1","P 2y","P 2yb","C 2y","P -2y","P -2yc","C -2y","C -2yc","-P 2y","-P 2yb","-C 2y","-P 2yc","-P 2ybc","-C 2yc","P 2 2","P 2c 2","P 2 2ab","P 2ac 2ab","C 2c 2","C 2 2","F 2 2","I 2 2","I 2b 2c","P 2 -2","P 2c -2","P 2 -2c","P 2 -2a","P 2c -2ac","P 2 -2bc","P 2ac -2","P 2 -2ab","P 2c -2n","P 2 -2n","C 2 -2","C 2c -2","C 2 -2c","A 2 -2","A 2 -2c","A 2 -2a","A 2 -2ac","F 2 -2","F 2 -2d","I 2 -2","I 2 -2c","I 2 -2a","-P 2 2","P 2 2 -1n","-P 2 2c","P 2 2 -1ab","-P 2a 2a","-P 2a 2bc","-P 2ac 2","-P 2a 2ac","-P 2 2ab","-P 2ab 2ac","-P 2c 2b","-P 2 2n","P 2 2ab -1ab","-P 2n 2ab","-P 2ac 2ab","-P 2ac 2n","-C 2c 2","-C 2bc 2","-C 2 2","-C 2 2c","-C 2b 2","C 2 2 -1bc","-F 2 2","F 2 2 -1d","-I 2 2","-I 2 2c","-I 2b 2c","-I 2b 2","P 4","P 4w","P 4c","P 4cw","I 4","I 4bw","P -4","I -4","-P 4","-P 4c","P 4ab -1ab","P 4n -1n","-I 4","I 4bw -1bw","P 4 2","P 4ab 2ab","P 4w 2c","P 4abw 2nw","P 4c 2","P 4n 2n","P 4cw 2c","P 4nw 2abw","I 4 2","I 4bw 2bw","P 4 -2","P 4 -2ab","P 4c -2c","P 4n -2n","P 4 -2c","P 4 -2n","P 4c -2","P 4c -2ab","I 4 -2","I 4 -2c","I 4bw -2","I 4bw -2c","P -4 2","P -4 2c","P -4 2ab","P -4 2n","P -4 -2","P -4 -2c","P -4 -2ab","P -4 -2n","I -4 -2","I -4 -2c","I -4 2","I -4 2bw","-P 4 2","-P 4 2c","P 4 2 -1ab","P 4 2 -1n","-P 4 2ab","-P 4 2n","P 4ab 2ab -1ab","P 4ab 2n -1ab","-P 4c 2","-P 4c 2c","P 4n 2c -1n","P 4n 2 -1n","-P 4c 2ab","-P 4n 2n","P 4n 2n -1n","P 4n 2ab -1n","-I 4 2","-I 4 2c","I 4bw 2bw -1bw","I 4bw 2aw -1bw","P 3","P 31","P 32","R 3","-P 3","-R 3","P 3 2","P 3 2\"","P 31 2c (0 0 1)","P 31 2\"","P 32 2c (0 0 -1)","P 32 2\"","R 3 2\"","P 3 -2\"","P 3 -2","P 3 -2\"c","P 3 -2c","R 3 -2\"","R 3 -2\"c","-P 3 2","-P 3 2c","-P 3 2\"","-P 3 2\"c","-R 3 2\"","-R 3 2\"c","P 6","P 61","P 65","P 62","P 64","P 6c","P -6","-P 6","-P 6c","P 6 2","P 61 2 (0 0 -1)","P 65 2 (0 0 1)","P 62 2c (0 0 1)","P 64 2c (0 0 -1)","P 6c 2c","P 6 -2","P 6 -2c","P 6c -2","P 6c -2c","P -6 2","P -6c 2","P -6 -2","P -6c -2c","-P 6 2","-P 6 2c","-P 6c 2","-P 6c 2c","P 2 2 3","F 2 2 3","I 2 2 3","P 2ac 2ab 3","I 2b 2c 3","-P 2 2 3","P 2 2 3 -1n","-F 2 2 3","F 2 2 3 -1d","-I 2 2 3","-P 2ac 2ab 3","-I 2b 2c 3","P 4 2 3","P 4n 2 3","F 4 2 3","F 4d 2 3","I 4 2 3","P 4acd 2ab 3","P 4bd 2ab 3","I 4bd 2c 3","P -4 2 3","F -4 2 3","I -4 2 3","P -4n 2 3","F -4c 2 3","I -4bd 2c 3","-P 4 2 3","-P 4 2 3","-P 4n 2 3","P 4n 2 3 -1n","-F 4 2 3","-F 4c 2 3","F 4d 2 3 -1d","F 4d 2 3 -1cd","-I 4 2 3","-I 4bd 2c 3" }; } // namespace data /*! Constructing an CNSMAPfile does nothing except set the spacegroup and flag the object as not attached to any file for either input or output. The default CNS setting is selected by spacegroup number. \param sg_num The spacegroup number of the CNS setting. */ CNSMAPfile::CNSMAPfile( unsigned int sg_num ) { mode = NONE; if ( sg_num == 0 || sg_num > 230 ) Message::message( Message_fatal( "CNSMAPfile: invalid spacegroup" ) ); Spgr_descr sd( data::cns_sg_data[sg_num], Spgr_descr::Hall ); spacegroup_ = Spacegroup( sd ); } /*! Constructing an CNSMAPfile does nothing except et the spacegroup and flag the object as not attached to any file for either input or output. \param spacegroup The spacegroup. */ CNSMAPfile::CNSMAPfile( Spacegroup spacegroup ) { mode = NONE; spacegroup_ = spacegroup; } /*! Close any files which were left open. This is particularly important since to access the MAP file efficiently, data reads and writes are deferred until the file is closed. */ CNSMAPfile::~CNSMAPfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case NONE: break; } } /*! The file is opened for reading. This CNSMAPfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another CNSMAPfile object could be used to access another file. \param filename_in The input filename or pathname. */ void CNSMAPfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "CNSMAPfile: open_read - File already open" ) ); filename = filename_in; mode = READ; FILE* f = fopen( filename.c_str(), "r" ); if ( f == NULL ) Message::message( Message_fatal( "CNSMAPfile: open_read - Could not read: "+filename ) ); fclose( f ); mode = READ; } /*! Close the file after reading. */ void CNSMAPfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "CNSMAPfile: no file open for read" ) ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). \param filename_out The output filename or pathname. */ void CNSMAPfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "CNSMAPfile: open_write - File already open" ) ); filename = filename_out; mode = WRITE; } /*! Close the file after writing. */ void CNSMAPfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "CNSMAPfile: no file open for write" ) ); mode = NONE; } /*! When writing an NXmap, the cell for the output map must be set using set_cell(). Note that the NXmap is rather more general than the CNS map, since it can take an arbitrary rotation+skew matrix. The resulting map will only be sensible if the NXmap grid skew matrix reflects the supplied cell. This is not possible in the general case. (Alternatively, opening an equivalent map for read and then closing it again will also set the cell). \param cell The cell description for the output map file. */ void CNSMAPfile::set_cell( const Cell& cell ) { if ( mode != WRITE ) Message::message( Message_fatal( "CNSMAPfile: no file open for write" ) ); cell_ = cell; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& CNSMAPfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& CNSMAPfile::cell() const { return cell_; } /*! Get the grid sampling from the MTZ file. \return The grid sampling. */ const Grid_sampling& CNSMAPfile::grid_sampling() const { return grid_sam_; } /*! Import a complete Xmap object. The supplied Xmap object is examined, and if any of the parameters (spacegroup, cell, or grid_sampling) are unset, then they will be set using values from the file. The data is the imported from the file. If the spacegroups mismatch, the resulting map will obey its spacegroup symmetry, but no expansion will be performed if the file has a higher symmetry and only holds an asymmetric unit. \param xmap The Xmap to be imported. */ template void CNSMAPfile::import_xmap( Xmap& xmap ) { if ( mode != READ ) Message::message( Message_fatal( "CNSMAPfile: no file open for read" ) ); char buf[512]; FILE* f = fopen( filename.c_str(), "r" ); fgets(buf,512,f);; unsigned int n_header_lines; if (sscanf(buf,"%d",&n_header_lines) != 1) fgets(buf,512,f);; // could be blank line first if (sscanf(buf,"%d",&n_header_lines) != 1) Message::message( Message_fatal( "CNSMAPfile: can't get number of header lines" ) ); for (unsigned int i=0;i void CNSMAPfile::export_xmap( const Xmap& xmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "CNSMAPfile: no file open for write" ) ); FILE* f = fopen( filename.c_str(), "w" ); fprintf(f,"\n 1\nFrom clipper Xmap\n"); // get dimensions Grid_sampling gs=xmap.grid_sampling(); Grid_range gr=xmap.grid_asu(); //FIXME: verify these ranges. should they be max+1? int nx=gs.nu(),ny=gs.nv(),nz=gs.nw(); int x0=gr.min().u(),y0=gr.min().v(),z0=gr.min().w(); int xf=gr.max().u(),yf=gr.max().v(),zf=gr.max().w(); fprintf(f,"%8d%8d%8d%8d%8d%8d%8d%8d%8d\n", nx,x0,xf, ny,y0,yf, nz,z0,zf); Cell cell=xmap.cell(); fprintf(f,"%12.5E%12.5E%12.5E%12.5E%12.5E%12.5E\n", cell.a(), cell.b(), cell.c(), cell.alpha_deg(), cell.beta_deg(), cell.gamma_deg()); fprintf(f,"ZYX\n"); int z,y,x; Xmap_base::Map_reference_coord ix( xmap ); for (z=z0; z <=zf; ++z) { fprintf(f,"%8d\n",z); unsigned int i=0; for (y=y0; y<= yf; ++y) { for (x=x0; x<=xf; ++x) { ix.set_coord( Coord_grid( x, y, z) ); fprintf(f,"%12.5E",float(xmap[ix])); i++; if (i==6) { fprintf(f,"\n"); i=0; } } } if ( i != 0 ) fprintf(f,"\n"); } fclose(f); } template void CNSMAPfile::import_nxmap( NXmap& nxmap ) { if ( mode != READ ) Message::message( Message_fatal( "CNSMAPfile: no file open for read" ) ); char buf[512]; FILE* f = fopen( filename.c_str(), "r" ); fgets(buf,512,f);; unsigned int n_header_lines; if (sscanf(buf,"%d",&n_header_lines) != 1) fgets(buf,512,f);; // could be blank line first if (sscanf(buf,"%d",&n_header_lines) != 1) Message::message( Message_fatal( "CNSMAPfile: can't get number of header lines" ) ); for (unsigned int i=0;i void CNSMAPfile::export_nxmap( const NXmap& nxmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "CNSMAPfile: no file open for write" ) ); FILE* f = fopen( filename.c_str(), "w" ); fprintf(f,"\n 1\nFrom clipper NXmap\n"); // get dimensions Grid gs=nxmap.grid(); /* cribbed from ccp4_map_io.cpp. Hope I was smart enough */ /* Because CNS maps don't allow an arbitrary skew matrix, we have to jump through hoops to try and fit an NXmap into one. This code will work for those cases where it is possible and produce garbage otherwise. Don't even try to understand this unless you are pretty smart. */ // cell (set by user, or from previous map) float cp[6]; cp[0] = cell_.descr().a(); cp[3] = cell_.descr().alpha_deg(); cp[1] = cell_.descr().b(); cp[4] = cell_.descr().beta_deg (); cp[2] = cell_.descr().c(); cp[5] = cell_.descr().gamma_deg(); // grid (calculated to fit with cell provided - assume angles match) Coord_frac c0, c1; c0 = nxmap.coord_orth( Coord_map(0,0,0) ).coord_frac(cell_); c1 = nxmap.coord_orth( Coord_map( nxmap.grid().nu(), nxmap.grid().nv(), nxmap.grid().nw() ) ).coord_frac(cell_); grid_sam_ = Grid_sampling( Util::intr( ftype(nxmap.grid().nu())/(c1.u()-c0.u()) ), Util::intr( ftype(nxmap.grid().nv())/(c1.v()-c0.v()) ), Util::intr( ftype(nxmap.grid().nw())/(c1.w()-c0.w()) ) ); Coord_grid g0 = c0.coord_grid(grid_sam_); Coord_grid g1 = g0 + Coord_grid(nxmap.grid()) - Coord_grid(1,1,1); int x0=g0.u(), y0=g0.v(), z0=g0.w(); int xf=g1.u(), yf=g1.v(), zf=g1.w(); fprintf(f,"%8d%8d%8d%8d%8d%8d%8d%8d%8d\n", gs.nu(), g0.u(), g1.u(), gs.nv(), g0.v(), g1.v(), gs.nw(), g0.w(), g1.w()); fprintf(f,"%12.5E%12.5E%12.5E%12.5E%12.5E%12.5E\n", cell_.a(), cell_.b(), cell_.c(), cell_.alpha_deg(), cell_.beta_deg(), cell_.gamma_deg()); fprintf(f,"ZYX\n"); int z,y,x; NXmap_base::Map_reference_coord ix( nxmap ); for (z=z0; z <=zf; ++z) { fprintf(f,"%8d\n",z); unsigned int i=0; for (y=y0; y<= yf; ++y) { for (x=x0; x<=xf; ++x) { ix.set_coord( Coord_grid( x, y, z) ); fprintf(f,"%12.5E",float(nxmap[ix])); i++; if (i==6) { fprintf(f,"\n"); i=0; } } } if ( i != 0 ) fprintf(f,"\n"); } fclose(f); } /*! Import a complete Xmap object. The supplied Xmap object is examined, and if any of the parameters (spacegroup, cell, or grid_sampling) are unset, then they will be set using values from the file. The data is the imported from the file. If the spacegroups mismatch, the resulting map will obey its spacegroup symmetry, but no expansion will be performed if the file has a higher symmetry and only holds an asymmetric unit. This version performs a check on the symmatry of the inport map file. If the import map contains less than a complete ASU, or if it contains more than an ASU and symmetry related positions contain inconsistent values, then an error is returned. This function is only available for float or double maps. \param xmap The Xmap to be imported. \return The ASU check flag */ template CNSMAPfile::ASUerror CNSMAPfile::import_xmap_check_asu( Xmap& xmap, T missing ) { if ( mode != READ ) Message::message( Message_fatal( "CNSMAPfile: no file open for read" ) ); char buf[512]; FILE* f = fopen( filename.c_str(), "r" ); fgets(buf,512,f);; unsigned int n_header_lines; if (sscanf(buf,"%d",&n_header_lines) != 1) fgets(buf,512,f);; // could be blank line first if (sscanf(buf,"%d",&n_header_lines) != 1) Message::message( Message_fatal( "CNSMAPfile: can't get number of header lines" ) ); for (unsigned int i=0;i 0.5 ) s2 = sqrt( s2*s0 - s1*s1 ) / s0; if ( maxerr > 0.01*s2 ) asuerr = ASUINCONSISTENT; return asuerr; } // instantiate the template functions for all reasonable types // xmap import template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); template void CNSMAPfile::import_xmap( Xmap& xmap ); // xmap export template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); template void CNSMAPfile::export_xmap( const Xmap& xmap ); // nxmap import template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); template void CNSMAPfile::import_nxmap( NXmap& nxmap ); // nxmap export template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); template void CNSMAPfile::export_nxmap( const NXmap& nxmap ); // xmap import and check template CNSMAPfile::ASUerror CNSMAPfile::import_xmap_check_asu( Xmap& xmap, ftype32 missing ); template CNSMAPfile::ASUerror CNSMAPfile::import_xmap_check_asu( Xmap& xmap, ftype64 missing ); } // namespace clipper clipper/clipper/cns/cns_map_io.h000644 000765 000000 00000010473 11766652736 017132 0ustar00ccbwheel000000 000000 /*! \file ccp4/ccp4_map_io.h Header file for reflection data map importer */ //c Copyright (C) 2006 Jon A. Christopher, Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CNS_MAP_IO #define CLIPPER_CNS_MAP_IO #include "../core/container_map.h" namespace clipper { //! MAP import/export parent class for clipper objects /*! This is the import/export class which can be linked to a CNS map file and be used to transfer data into or out of a Clipper data structure. */ class CNSMAPfile { public: //! Constructor: from CNS spacegroup number CNSMAPfile(unsigned int sg_num=1); //! Constructor: from Spacegroup CNSMAPfile( Spacegroup spacegroup ); //! Destructor: close any file that was left open ~CNSMAPfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! set cell desription (NXmap write only) void set_cell( const Cell& cell ); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file grid_sampling const Grid_sampling& grid_sampling() const; //! import data to Xmap template void import_xmap( Xmap& xmap ); //! export data from Xmap template void export_xmap( const Xmap& xmap ); //! import data to NXmap template void import_nxmap( NXmap& nxmap ); //! export data from NXmap template void export_nxmap( const NXmap& nxmap ); enum ASUerror { ASUCORRECT, ASUINCOMPLETE, ASUINCONSISTENT }; //! import data to Xmap and check ASU (float/double only) template ASUerror import_xmap_check_asu( Xmap& xmap, T missing ); protected: enum MAPmode { NONE, READ, WRITE }; String filename; //!< filename MAPmode mode; //!< mode // header info Spacegroup spacegroup_; //!< map spacegroup Cell cell_; //!< map cell Grid_sampling grid_sam_; //!< cell grid sampling Grid_range grid_map_; //!< map grid extent }; } // namespace clipper #endif clipper/clipper/cif/cif_data_io.cpp000644 000765 000000 00000072674 12543245351 017551 0ustar00ccbwheel000000 000000 /* cif_io.cpp: class file for reflection data cif importer */ //c Copyright (C) 2000-2006 Paul Emsley, Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "cif_data_io.h" extern "C" { #include #include #include } #include #include #ifndef __MMDB_MMCIF__ #include #undef strchr #endif namespace clipper { /*! Constructing an CIFfile does nothing except flag the object as not attached to any file for either input or output */ CIFfile::CIFfile() { mode = NONE; // The // problem was that we were trying to import into f_phi_i in // close_read() when f_phi_i had not been initialised by calling // import_hkl_data for it (because it comes from a function that // will calculate the phases from the model itself). So what do we // do? We will set flags in the CIFfile object that mean that the // HKL_data is not to be read into. That value is null. When we // call import_hkl_data, those values get modified to be pointers // to HKL_data. We will add tests for non-nullness to close_read // before we import into those HKL_data. f_sigf_i = NULL; f_phi_i = NULL; rfree_i = NULL; d_sigd_i = NULL; ABCD_i = NULL; I_sigI_i = NULL; I_sigI_ano_i = NULL; f_sigf_ano_i = NULL; phi_fom_i = NULL; // set these when we find them.... clipper_cell_set_flag = 0; clipper_reso_set_flag = 0; clipper_symm_set_flag = 0; } /*! Close any files which were left open. This is particularly important since to access the CIF file efficiently, data reads and writes are deferred until the file is closed. */ CIFfile::~CIFfile() { switch ( mode ) { case READ: // No way do we want to close_read() here! If try to get // import_hkl_info() and that fails with a Message fatal, then we // pass the cif reading code, import_hkl_data() and close_read() // code, because if import_hkl_data() fails those functions are // useless. So, on distruction of the CIFfile, we don't want to // close_read() - which may well crash in data_import() or some // such. // // close_read(); break; // case WRITE: // close_write(); break; case NONE: break; } } /*! The file is opened for reading. This CIFfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another CIFfile object could be used to access another file. \param filename_in The input filename or pathname. */ void CIFfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "CIFfile: open_read - File already open" ) ); // open the cif f_sigf_i = NULL; f_phi_i = NULL; rfree_i = NULL; filename = filename_in; FILE* cif = fopen( filename.c_str(), "r" ); if ( cif == NULL ) Message::message( Message_fatal( "CIFfile: open_read - Could not read: "+filename ) ); fclose( cif ); mode = READ; filename = filename_in; set_cell_symm_reso(filename); if ( clipper_cell_set_flag && !clipper_reso_set_flag ) { resolution_ = resolution( cell_ ); clipper_reso_set_flag = 1; } if ( clipper_cell_set_flag && clipper_reso_set_flag ) { hkl_sampling_ = clipper::HKL_sampling( cell_, resolution_ ); } } bool CIFfile::contains_phases_p() const { return 0; } /*! Close the file after reading. This command also actually fills in the data in any HKL_data structures which have been marked for import. Note that we attempt to read in calculated structure factors too. These rely on the tags "F_calc" or "F_calc_au" and "phase_calc". http://pdb.rutgers.edu/mmcif/dictionaries/cif_mm.dic/Categories/refln.html It is quite usual then for the HKL_data vector of type F_sigF to have a different size to the HKL_data for the F_phi's (often this will be zero). I hope that this will not be a problem. We test for f_phi_i being non-null before we import data into it - CIFfiles can be used with or without reading calculated phases. Note to self: how about we make a function of a CIFfile that says whether or not it contains phases... Note to self: this text need to be properly marked up in doxygen format. */ void CIFfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "CIFfile: no file open for read" ) ); // make sure the data list is sized if ( f_sigf_i != NULL ) f_sigf_i->update(); if ( f_phi_i != NULL ) f_phi_i->update(); if ( rfree_i != NULL ) rfree_i->update(); if ( d_sigd_i != NULL ) d_sigd_i->update(); if ( ABCD_i != NULL ) ABCD_i->update(); if ( I_sigI_i != NULL ) I_sigI_i->update(); if ( I_sigI_ano_i != NULL ) I_sigI_ano_i->update(); if ( f_sigf_ano_i != NULL ) f_sigf_ano_i->update(); int ret_val = 0; int n_calc_data = 0; ::mmdb::InitMatType(); // read the data from the CIF file // stat cif_file_name.c_str() here, make sure it exists, is readable. ::mmdb::mmcif::File ciffile; int ierr = ciffile.ReadMMCIFFile(filename.c_str()); int ierr_f; int ierr_calc; int ierr_rfree_flag; int ierr_anom_flag; int ierr_intensity_flag; int ierr_ABCD_flag; if (ierr!=::mmdb::mmcif::CIFRC_Ok) { std::string mess = "CIFfile: close_read - Could not read: "; mess += filename.c_str(); mess += " Dirty mmCIF file? "; Message::message( Message_fatal( mess )); } else { for(int i=0; iGetNumberOfCategories(); icat++) { ::mmdb::mmcif::PCategory cat = data->GetCategory(icat); std::string cat_name(cat->GetCategoryName()); ::mmdb::mmcif::PLoop mmCIFLoop = data->GetLoop(cat_name.c_str()); if (mmCIFLoop == NULL) { } else { if (cat_name == "_refln") { // success: ret_val = 1; int h,k,l; ::mmdb::realtype F, sigF, Fcalc, phi, F_plus, sigF_plus, F_minus, sigF_minus, I, sigI; ::mmdb::realtype I_plus, sigI_plus, I_minus, sigI_minus, D, D_sigma; ::mmdb::realtype HLA, HLB, HLC, HLD; xtype x1[2], x_anom[5], x_hl[4]; for (int j=0; jGetLoopLength(); j++) { // Note: modification of references // ierr = mmCIFLoop->GetInteger(h, "index_h", j); ierr += mmCIFLoop->GetInteger(k, "index_k", j); ierr += mmCIFLoop->GetInteger(l, "index_l", j); if ( !ierr ) { // Measured data can be given using F_meas or // F_meas_au (arbitary units). So lets try to // read a F_meas first then try F_meas_au if that // fails. ierr_f = mmCIFLoop->GetReal( F, "F_meas", j); ierr_f += mmCIFLoop->GetReal(sigF, "F_meas_sigma", j); if (ierr_f) { ierr_f = mmCIFLoop->GetReal( F, "F_meas_au", j); ierr_f += mmCIFLoop->GetReal(sigF, "F_meas_sigma_au", j); } if ( F < -0.9e10 || sigF < -0.9e10 ) ierr_f++; ierr_calc = mmCIFLoop->GetReal(Fcalc, "F_calc", j); if ( ierr_calc ) { ierr_calc = mmCIFLoop->GetReal(Fcalc, "F_calc_au", j); } ierr_calc += mmCIFLoop->GetReal(phi, "phase_calc", j); if ( Fcalc < -0.9e10 || phi < -0.9e10 ) ierr_calc++; if ( !ierr_f ) { if ( f_sigf_i != NULL ) if ( !f_sigf_i->is_null() ) { x1[0] = F; x1[1] = sigF; f_sigf_i->data_import( HKL(h,k,l), x1 ); } } if (! ierr_calc ) { if ( f_phi_i != NULL ) if ( !f_phi_i->is_null() ) { x1[0] = Fcalc; x1[1] = clipper::Util::d2rad(phi); f_phi_i->data_import( HKL(h,k,l), x1); n_calc_data++; } } // RFree flag if (rfree_i) { char *s = mmCIFLoop->GetString("status", j, ierr_rfree_flag); if (! ierr_rfree_flag) { x1[0] = -1; if (s) { // std::cout << "read status :" << s << ":" << std::endl; // could be also "x"; not observed, just listed if (! strncmp(s, "o", 1)) { x1[0] = 1; } else { if (! strncmp(s, "f", 1)) { x1[0] = 0; } } } // // Every output reflection gets one of these, even if // it is set to -1. Is that the correct thing to do? // I have looked at over 200 recent sf mmCIFs and if // the contain conventional data then they all have // the status flag. // // However, SFS from EM data do not // rfree_i->data_import( HKL(h,k,l), x1); } } // Anomalous Fs // // (only add if all 4 F+ and sigF+ and F- and sigF- are // present), that is, don't add an F if a sigma is // missing. // ierr_anom_flag = mmCIFLoop->GetReal(F_plus, "pdbx_F_plus", j); if (! ierr_anom_flag) { ierr_anom_flag = mmCIFLoop->GetReal(sigF_plus, "pdbx_F_plus_sigma", j); if (! ierr_anom_flag) { ierr_anom_flag = mmCIFLoop->GetReal(F_minus, "pdbx_F_minus", j); if (! ierr_anom_flag) { ierr_anom_flag = mmCIFLoop->GetReal(sigF_minus, "pdbx_F_minus_sigma", j); if (! ierr_anom_flag) { x_anom[0] = F_plus; x_anom[1] = sigF_plus; x_anom[2] = F_minus; x_anom[3] = sigF_minus; x_anom[4] = 1.0; // no covarience in cif files, hack a value. if (f_sigf_ano_i) f_sigf_ano_i->data_import(HKL(h,k,l), x_anom); } } } } // Anomalous Differences (on F, presumably) // ierr_anom_flag = mmCIFLoop->GetReal(D, "pdbx_anom_difference", j); if (! ierr_anom_flag) { ierr_anom_flag = mmCIFLoop->GetReal(D, "pdbx_anom_difference_sigma", j); if (! ierr_anom_flag) { x1[0] = D; x1[1] = D_sigma; if (d_sigd_i) d_sigd_i->data_import(HKL(h,k,l), x1); } } // Intensities // ierr_intensity_flag = mmCIFLoop->GetReal(I, "intensity_meas", j); if (! ierr_intensity_flag) { ierr_intensity_flag = mmCIFLoop->GetReal(sigI, "intensity_sigma", j); if (! ierr_intensity_flag) { x1[0] = I; x1[1] = sigI; if (I_sigI_i) I_sigI_i->data_import(HKL(h,k,l), x1); } } // Anomalous Intensities // ierr_intensity_flag = mmCIFLoop->GetReal(I_plus, "pdbx_I_plus", j); if (! ierr_intensity_flag) { ierr_intensity_flag = mmCIFLoop->GetReal(I_plus, "pdbx_I_plus_sigma", j); if (! ierr_intensity_flag) { ierr_intensity_flag = mmCIFLoop->GetReal(I_minus, "pdbx_I_minus", j); if (! ierr_intensity_flag) { ierr_intensity_flag = mmCIFLoop->GetReal(I_minus, "pdbx_I_minus_sigma", j); if (! ierr_intensity_flag) { x_anom[0] = I_plus; x_anom[1] = sigI_plus; x_anom[2] = I_minus; x_anom[3] = sigI_minus; x_anom[4] = 1.0; // no covarience in cif files, hack a value. if (I_sigI_ano_i) I_sigI_ano_i->data_import(HKL(h,k,l), x_anom); } } } } // Hendrickson Lattman coefficients (not many files have these) // ierr_ABCD_flag = mmCIFLoop->GetReal(HLA, "pdbx_HLA", j); if (! ierr_ABCD_flag) { ierr_ABCD_flag = mmCIFLoop->GetReal(HLB, "pdbx_HLB", j); if (! ierr_ABCD_flag) { ierr_ABCD_flag = mmCIFLoop->GetReal(HLC, "pdbx_HLC", j); if (! ierr_ABCD_flag) { ierr_ABCD_flag = mmCIFLoop->GetReal(HLD, "pdbx_HLD", j); if (! ierr_ABCD_flag) { x_hl[0] = HLA; x_hl[1] = HLB; x_hl[2] = HLC; x_hl[3] = HLD; if (ABCD_i) ABCD_i->data_import(HKL(h,k,l), x_hl); } } } } } } } } } } } mode = NONE; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& CIFfile::spacegroup() const { return space_group; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& CIFfile::cell() const { return cell_; } /*! Get the resolution limit from the MTZ file. \return The resolution. */ const Resolution& CIFfile::resolution() const { return resolution_; } /*! Get the HKL sampling from the MTZ file. \return The hkl_sampling. */ const HKL_sampling& CIFfile::hkl_sampling() const { return hkl_sampling_; } /*! Get the resolution limit from the CIF file. Since a CIF file does not contain cell information, a Cell object must be supplied, which will be used to determine the resultion. The result is the resolution determined by the most extreme reflection in the file. \return The resolution. */ Resolution CIFfile::resolution( const Cell& cell ) const { if ( mode != READ ) Message::message( Message_fatal( "CIFfile: resolution - no file open for read" ) ); HKL hkl; int h, k, l; //char line[240]; ftype slim = 0.0; FILE* cif = fopen( filename.c_str(), "r" ); if ( cif == NULL ) Message::message( Message_fatal( "CIFfile: resolution - Could not read: "+filename ) ); ::mmdb::mmcif::File ciffile; int ierr = ciffile.ReadMMCIFFile(filename.c_str()); if (ierr!=::mmdb::mmcif::CIFRC_Ok) { std::string mess = "CIFfile: resolution - Could not read: "; mess += filename.c_str(); mess += ". Dirty mmCIF file? "; Message::message( Message_warn( mess )); } else { // read the reflections from the phs for(int i=0; iGetNumberOfCategories(); icat++) { ::mmdb::mmcif::PCategory cat = data->GetCategory(icat); std::string cat_name(cat->GetCategoryName()); ::mmdb::mmcif::PLoop mmCIFLoop = data->GetLoop( (char *) cat_name.c_str() ); if (mmCIFLoop == NULL) { } else { if (cat_name == "_refln") { for (int j=0; jGetLoopLength(); j++) { ierr = mmCIFLoop->GetInteger(h, "index_h", j); ierr += mmCIFLoop->GetInteger(k, "index_k", j); ierr += mmCIFLoop->GetInteger(l, "index_l", j); if (!ierr) { hkl = HKL( h, k, l ); slim = Util::max( slim, hkl.invresolsq(cell) ); } } } } } } } fclose( cif ); return Resolution( 1.0/sqrt(slim) ); } /*! Import the list of reflection HKLs from an CIF file into an HKL_info object. At the start of the routine try to determine the space group, cell and resolution. If the resolution limit was found and if the resolution limit of the HKL_info object is lower than the limit of the file, any excess reflections will be rejected, as will any systematic absences or duplicates. If the resolution is not found then the resolution will be determined from the input hkl data and \parm target will be init()ed before returning from this function. \param target The HKL_info object to be initialised. */ void CIFfile::import_hkl_info( HKL_info& target ) { std::vector hkls; //int h, k, l; if ( mode != READ ) Message::message( Message_fatal( "CIFfile: import_hkl_info - no file open for read"+filename ) ); std::string new_str = filename; int icell = set_cell_symm_reso(new_str); if (! icell) { if (! clipper_cell_set_flag) Message::message( Message_fatal( "CIFfile: import_hkl_info - error getting cell "+filename ) ); if (! clipper_symm_set_flag) Message::message( Message_fatal( "CIFfile: import_hkl_info - error getting symm "+filename ) ); } else { // we have the cell and symmetry, proceed. if (! clipper_reso_set_flag) resolution_.init(2.0); // just a dummy value, we will set it to // the right value once we know it after // we have read in all the reflection // hkls. If clipper_reso_set_flag *was* // set, then we have initialised // resolution already. // import any missing params target.init( space_group, cell_, resolution_ ); FILE* cif = fopen( filename.c_str(), "r" ); if ( cif == NULL ) Message::message( Message_fatal( "CIFfile: import_hkl_info - Could not read: "+filename ) ); fclose ( cif ); // read the reflections from the cif ftype slim = target.resolution().invresolsq_limit(); ftype tmp_lim = 0.0; ::mmdb::mmcif::File ciffile; int ierr = ciffile.ReadMMCIFFile(filename.c_str()); if (ierr!=::mmdb::mmcif::CIFRC_Ok) { std::string mess = "CIFfile: import_hkl_data - Could not read: "; mess += filename.c_str(); mess += ". Dirty mmCIF file? "; Message::message( Message_fatal( mess )); } else { for(int i=0; iGetNumberOfCategories(); icat++) { ::mmdb::mmcif::PCategory cat = data->GetCategory(icat); std::string cat_name(cat->GetCategoryName()); ::mmdb::mmcif::PLoop mmCIFLoop = data->GetLoop(cat_name.c_str() ); if (mmCIFLoop) { if (cat_name == "_refln") { int h,k,l; for (int j=0; jGetLoopLength(); j++) { // ("modification of reference") // ierr = mmCIFLoop->GetInteger(h, "index_h", j); ierr += mmCIFLoop->GetInteger(k, "index_k", j); ierr += mmCIFLoop->GetInteger(l, "index_l", j); if (!ierr) { HKL hkl(h,k,l); if (clipper_reso_set_flag) { if ( hkl.invresolsq(target.cell()) < slim ) { hkls.push_back(hkl); } } else { // resolution had not been set hkls.push_back(hkl); if (hkl.invresolsq(target.cell()) > tmp_lim) { tmp_lim = hkl.invresolsq(target.cell()); } } } } } } } } } // ::mmdb::mmcif::File is closed on destruction of ciffile. // Now we can initialise target properly, if we OK reading the hkls. if (!clipper_reso_set_flag) { if (tmp_lim > 0.0) { // the starting value resolution_.init( 1/sqrt(tmp_lim)); // 210170 // just above target.init( space_group, cell_, resolution_ ); std::cout << "Resolution limit set to " << resolution_.limit() << std::endl; } else { std::cout << "Disaster couldn't set resolution" << std::endl; } } } // Quiet! Silence is the clipper way :) // std::cout << "import_hkl_info read " << hkls.size() << " hkls" << std::endl; target.add_hkl_list( hkls ); } /*! Import data from an CIF file into an HKL_data object. This routine does not actually read any data, but rather marks the data to be read when the file is closed. The data to be read (F_sigF or Phi_fom) will be selected based on the type of the HKL_data object. \param cdata The HKL_data object into which data is to be imported. */ void CIFfile::import_hkl_data( HKL_data_base& cdata ) { if ( mode != READ ) Message::message( Message_fatal( "CIFfile: import_hkl_data - no file open for read" ) ); if ( cdata.is_null() ) cdata.init( space_group, cell_, hkl_sampling_ ); if ( cdata.type() == data32::F_sigF::type() ) f_sigf_i = &cdata; else if ( cdata.type() == data32::F_phi::type() ) f_phi_i = &cdata; else if ( cdata.type() == data32::I_sigI::type() ) I_sigI_i = &cdata; else if ( cdata.type() == data32::Flag::type() ) rfree_i = &cdata; else if ( cdata.type() == data32::Phi_fom::type()) phi_fom_i = &cdata; else if ( cdata.type() == data32::F_sigF_ano::type()) f_sigf_ano_i = &cdata; else if ( cdata.type() == data32::I_sigI_ano::type()) I_sigI_ano_i = &cdata; else if ( cdata.type() == data32::ABCD::type()) ABCD_i = &cdata; else if ( cdata.type() == data32::D_sigD::type()) d_sigd_i = &cdata; else { clipper::String m = "CIFfile: import_hkl_data error"; m += " - data must be F_sigF, F_phi or Flag"; Message::message( Message_fatal( m ) ); } } // return non-zero if we find a cell and symmetry and can set them. // int CIFfile::set_cell_symm_reso_by_cif(std::string cif_file_name) { FILE* cif = fopen( cif_file_name.c_str(), "r" ); if ( cif == NULL ) Message::message( Message_fatal( "CIFfile: set_cell_symm_reso_by_cif - Could not read: "+cif_file_name ) ); fclose( cif ); ::mmdb::mmcif::File ciffile; int ierr = ciffile.ReadMMCIFFile(cif_file_name.c_str()); if (ierr!=::mmdb::mmcif::CIFRC_Ok) { std::string mess = "CIFfile: set_cell_symm_reso_by_cif: Could not read: "; mess += filename.c_str(); mess += " dirty mmCIF file? "; Message::message( Message_fatal( mess )); } else { for(int i=0; iGetStructure("_cell"); char *cat_name_str; std::string cat_name; if (mmCIFStruct != NULL) { cat_name_str = mmCIFStruct->GetCategoryName(); if (cat_name_str == NULL) { std::cout << "null cat_name_str" << std::endl; } else { cat_name = cat_name_str; if (cat_name == "_cell") { ::mmdb::realtype a,b,c,alpha,beta,gamma; int ierr = 0; ierr += mmCIFStruct->GetReal (a, "length_a"); ierr += mmCIFStruct->GetReal (b, "length_b"); ierr += mmCIFStruct->GetReal (c, "length_c"); ierr += mmCIFStruct->GetReal (alpha, "angle_alpha"); ierr += mmCIFStruct->GetReal (beta, "angle_beta"); ierr += mmCIFStruct->GetReal (gamma, "angle_gamma"); if (! ierr) { // set clipper cell clipper_cell_set_flag = 1; cell_.init(clipper::Cell_descr(a,b,c,alpha,beta,gamma)); // std::cout << "got cell from cif: " // << cell_.format() << std::endl; } } } } // Try reading symmetry construction mmCIFStruct = data->GetStructure("_symmetry"); if (mmCIFStruct != NULL) { cat_name_str = mmCIFStruct->GetCategoryName(); if (cat_name_str != NULL) { cat_name = cat_name_str; if ( cat_name == "_symmetry") { int ierr; char *str = mmCIFStruct->GetString("space_group_name_H-M",ierr); if (! ierr) { std::string hmsymm(str); if (str) { hmsymm = str; space_group.init(clipper::Spgr_descr(str)); clipper_symm_set_flag = 1; // std::cout << "INFO space_group from symmetry in cif: " // << space_group.descr().symbol_hm() << std::endl; } } } } } // Have another try for symmetry: e.g. from shelx cif files: // (such files tell us the symmetry operators, so we can get // the space group from those rather than the name using a // clipper function). for (int icat=0; icatGetNumberOfCategories(); icat++) { ::mmdb::mmcif::PCategory cat = data->GetCategory(icat); std::string cat_name(cat->GetCategoryName()); ::mmdb::mmcif::PLoop mmCIFLoop = data->GetLoop(cat_name.c_str() ); if (mmCIFLoop) { if (cat_name == "_symmetry_equiv") { std::string symmetry_ops(""); for (int j=0; jGetLoopLength(); j++) { char *str = mmCIFLoop->GetString("pos_as_xyz", j, ierr); symmetry_ops += str; symmetry_ops += " ; "; } if (symmetry_ops != "") { clipper_symm_set_flag = 1; space_group.init(clipper::Spgr_descr(symmetry_ops)); } } } } // Reflection meta data: // mmCIFStruct = data->GetStructure("_reflns"); if (mmCIFStruct != NULL) { cat_name_str = mmCIFStruct->GetCategoryName(); if (cat_name_str != NULL) { cat_name = cat_name_str; if ( cat_name == "_reflns") { ::mmdb::realtype reso; int ierr = mmCIFStruct->GetReal(reso, "d_resolution_high"); if (! ierr ) { clipper_reso_set_flag = 1; resolution_.init(reso); // std::cout << "got resolution from cif: " // << resolution_.limit() << std::endl; } } } } } } return clipper_symm_set_flag && clipper_cell_set_flag; } // return non-zero if we find a cell and symmetry and can set them. // int CIFfile::set_cell_symm_reso(std::string cif_file_name) { // return non-zero if we find a cell and symmetry and can set them. if (set_cell_symm_reso_by_cif(cif_file_name)) { return 1; } else { return set_cell_symm_reso_by_kludge(cif_file_name); } } int CIFfile::set_cell_symm_reso_by_kludge(std::string cif_file_name) { // Cif files from the RCSB do not contain cell and symmetry // information in cif format (now how totally crap is that? - but I // won't go into that now). // // However, they do provide us with comment lines that look like a // conventional pdb file. e.g: // // #CRYST1 114.300 114.300 155.200 90.00 90.00 120.00 P 61 2 2 12 // #REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 // // So the plan is the open the file conventionally and grab the // cell and symmetry then after we have got to the "#CRYST1" field // or find "loop_", we close up. Notice how we don't grab the // space group symbol, since this is fraught with parsing // difficulties, instead we grab the symmetry operators and use // clipper cleverness to determine the space group. // // Return the success status. True is success, 0 failure. // // // std::string line; char word[800]; short int read_symm_flag = 0; // 2 is good for read short int cell_coming_flag = 0; // 1 is good for read short int local_found_symm = 0; short int local_found_cell = 0; //short int local_found_reso = 0; std::string clipper_symm_string(""); std::vector cell_bits; std::ifstream from; float reso; short int read_reso_flag = 0; from.open(cif_file_name.c_str()); while (from >> &word[0]) { if (read_reso_flag == 1) { // We can do reso immediately. The others (cell and // symmetry) we set flags and do them at the end. // char **endptr = new (char *); reso = strtod(word, endptr); if (endptr != NULL && *endptr != word) { resolution_.init(reso); std::cout << " Found reso: " << resolution_.limit() << std::endl; clipper_reso_set_flag = 1; } delete endptr; endptr = 0; read_reso_flag = 0; } if (! strncmp(word, "RESOLUTION.", 11)) { read_reso_flag = 1; } if (! strncmp(word, "NNNMMM",6)) { read_symm_flag = 1; } if (! strncmp(word, "OPERATOR",6)) { read_symm_flag++; } if (! strncmp(word, "WHERE",5)) { read_symm_flag =0; } if (read_symm_flag == 2) { if (strchr(word,'X') && strchr(word,'Y') && strchr(word,'Z') ) { clipper_symm_string += word; clipper_symm_string += ";"; local_found_symm = 1; } } // position dependent code (should be before CRYST1 comparison) if (cell_coming_flag == 1) { cell_bits.push_back(atof(word)); local_found_cell = 1; } if (! strncmp(word, "#CRYST1", 7)) { cell_coming_flag = 1; } if (cell_bits.size() == 6) break; if (! strncmp(word, "_refln.index_h",14)) break; } from.close(); if (clipper_symm_set_flag == 0) { if (local_found_symm) { space_group.init(clipper::Spgr_descr(clipper_symm_string)); clipper_symm_set_flag = 1; std::cout << " Symm: " << space_group.descr().symbol_hm() << std::endl; } } if (clipper_cell_set_flag == 0) { if (local_found_cell) { if (cell_bits.size() == 6 && clipper_symm_string != "") { if ( !clipper::Util::is_nan(cell_bits[0]) && !clipper::Util::is_nan(cell_bits[1]) && !clipper::Util::is_nan(cell_bits[2]) && !clipper::Util::is_nan(cell_bits[3]) && !clipper::Util::is_nan(cell_bits[4]) && !clipper::Util::is_nan(cell_bits[5]) ) { cell_.init(clipper::Cell_descr(cell_bits[0], cell_bits[1], cell_bits[2], cell_bits[3], cell_bits[4], cell_bits[5])); std::cout << cell_.format() << std::endl; clipper_cell_set_flag = 1; } } } } return clipper_cell_set_flag && clipper_symm_set_flag; } } // namespace clipper clipper/clipper/cif/cif_data_io.h000644 000765 000000 00000012120 11766652736 017211 0ustar00ccbwheel000000 000000 /*! \file cif/cif_data_io.h Header file for reflection data cif importer */ //c Copyright (C) 2000-2006 Paul Emsley, Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CIF_IO #define CLIPPER_CIF_IO #include "../core/hkl_datatypes.h" namespace clipper { //! CIF import/export parent class for clipper objects /*! This is the import class which can be linked to an cif data file and be used to transfer data into a Clipper data structure. It is currently a read-only class. */ class CIFfile { public: //! Constructor: does nothing CIFfile(); //! Destructor: close any file that was left open ~CIFfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file resolution const Resolution& resolution() const; //! get file HKL sampling const HKL_sampling& hkl_sampling() const; //! get file resolution Resolution resolution( const Cell& cell ) const; //! read the reflection list from the PHS file void import_hkl_info( HKL_info& target ); //! mark a hkl_data for import from PHS file void import_hkl_data( HKL_data_base& cdata ); //! contains phases predicate bool contains_phases_p() const; private: enum CIFmode { NONE, READ}; CIFmode mode; //!< file mode String filename; //!< input/output file HKL_data_base* f_sigf_i; //!< input HKL_data Fs HKL_data_base* I_sigI_i; //!< input HKL_data intensities HKL_data_base* f_phi_i; //!< input HKL_data object (calc sfs) HKL_data_base* rfree_i; //!< input HKL_data rfree flags HKL_data_base* phi_fom_i; //!< input HKL_data phi foms HKL_data_base* f_sigf_ano_i; //!< input anomalous Fs HKL_data_base* I_sigI_ano_i; //!< input anomalous intensities HKL_data_base* d_sigd_i; //!< input anomalous diffs HKL_data_base* ABCD_i; //!< input Hendrickson Lattman coeffs. const HKL_data_base* f_sigf_o; //!< output HKL_data object const HKL_data_base* phi_wt_o; //!< output HKL_data object //! object which supplies the hkl list (write mode only) const HKL_info* hkl_ptr; Spacegroup space_group; Cell cell_; Resolution resolution_; HKL_sampling hkl_sampling_; int set_cell_symm_reso(std::string cif_file_name); int set_cell_symm_reso_by_cif(std::string cif_file_name); int set_cell_symm_reso_by_kludge(std::string cif_file_name); // internal variables, due to the strange and variable nature of // mmCIF files, sometime these things are in the file, sometimes // not... // short int clipper_cell_set_flag; short int clipper_reso_set_flag; short int clipper_symm_set_flag; }; } // namespace clipper #endif // CLIPPER_CIF_IO clipper/clipper/cctbx/clipper_cctbx.cpp000644 000765 000000 00000006674 11766652736 020527 0ustar00ccbwheel000000 000000 /* cctbx.cpp: class file for cctbx interface */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "clipper_cctbx.h" namespace clipper { cctbx::miller::index<> CCTBX::Hkl( const HKL& hkl ) { return cctbx::miller::index<>( hkl.h(), hkl.k(), hkl.l() ); } HKL CCTBX::Hkl( const cctbx::miller::index<>& hkl ) { return HKL( hkl[0], hkl[1], hkl[2] ); } cctbx::uctbx::unit_cell CCTBX::cell( const Cell& cell ) { return cctbx::uctbx::unit_cell(scitbx::af::double6( cell.a(), cell.b(), cell.c(), cell.alpha_deg(), cell.beta_deg(), cell.gamma_deg())); } Cell CCTBX::cell( const cctbx::uctbx::unit_cell& cell ) { return Cell( Cell_descr( cell.parameters()[0], cell.parameters()[1], cell.parameters()[2], cell.parameters()[3], cell.parameters()[4], cell.parameters()[5] ) ); } cctbx::sgtbx::space_group CCTBX::spacegroup( const Spacegroup& spgr ) { cctbx::sgtbx::space_group cspgr; int nsym = spgr.num_symops(); for ( int sym = 0; sym < nsym; sym++ ) cspgr.expand_smx( cctbx::sgtbx::rt_mx( spgr.symop(sym).format() ) ); cspgr.make_tidy(); return cspgr; } Spacegroup CCTBX::spacegroup( const cctbx::sgtbx::space_group& spgr ) { String ops; int nsym = spgr.order_z(); for ( int sym = 0; sym < nsym; sym++ ) ops += spgr(sym).as_xyz() + ";"; return Spacegroup( Spgr_descr( ops, Spgr_descr::Symops ) ); } } // namespace clipper clipper/clipper/cctbx/clipper_cctbx.h000644 000765 000000 00000022645 11766652736 020170 0ustar00ccbwheel000000 000000 /*! \file cctbx/clipper_cctbx.h Header file for cctbx interface */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CCTBX #define CLIPPER_CCTBX #include "../core/hkl_datatypes.h" #include #include namespace clipper { namespace af = scitbx::af; //! cctbx interface class /*! This class contains static methods which convert various objects between Clipper and cctbx formats. See http:://cctbx.sourceforge.net/ */ class CCTBX { public: //! Convert Clipper HKL to cctbx Miller index static cctbx::miller::index<> Hkl( const HKL& hkl ); //! Convert cctbx Miller index to Clipper HKL static HKL Hkl( const cctbx::miller::index<>& hkl ); //! Convert Clipper HKL to cctbx Miller index /*! This verision is inlined and uses a reinterpret cast, and so is very fast, but depends on the binary representations used in the two packages remaining compatible. */ static inline const cctbx::miller::index<>& hkl( const HKL& hkl ) { return reinterpret_cast&>(hkl); } //! Convert cctbx Miller index to Clipper HKL /*! This verision is inlined and uses a reinterpret cast, and so is very fast, but depends on the binary representations used in the two packages remaining compatible. */ static inline const HKL& hkl( const cctbx::miller::index<>& hkl ) { return reinterpret_cast(hkl); } //! Convert Clipper cell to cctbx cell static cctbx::uctbx::unit_cell cell( const Cell& cell ); //! Convert cctbx cell to Clipper cell static Cell cell( const cctbx::uctbx::unit_cell& cell ); //! Convert Clipper spacegroup to cctbx spacegroup static cctbx::sgtbx::space_group spacegroup( const Spacegroup& spgr ); //! Convert cctbx spacegroup to Clipper spacegroup static Spacegroup spacegroup( const cctbx::sgtbx::space_group& spgr ); //! Conversion of cctbx unit cell and space group. static HKL_info as_HKL_info( cctbx::uctbx::unit_cell const& unit_cell, cctbx::sgtbx::space_group const& space_group, double d_min, double tolerance=1.e-8) { return HKL_info( spacegroup(space_group), cell(unit_cell), Resolution(d_min-tolerance)); } //! Conversion of cctbx unit cell and space group. static HKL_info as_HKL_info( cctbx::uctbx::unit_cell const& unit_cell, cctbx::sgtbx::space_group const& space_group, af::const_ref > const& miller_indices, double tolerance=1.e-8) { double max_d_star_sq = unit_cell.max_d_star_sq(miller_indices); CCTBX_ASSERT(max_d_star_sq != 0); HKL_info result = as_HKL_info( unit_cell, space_group, 1/std::sqrt(max_d_star_sq), tolerance); std::vector hkl_list; hkl_list.reserve(miller_indices.size()); for(std::size_t i=0;i as_HKL_data( HKL_info& hkl_info, af::const_ref > const& miller_indices, af::const_ref const& data, af::const_ref const& sigmas) { CCTBX_ASSERT(data.size() == miller_indices.size()); CCTBX_ASSERT(sigmas.size() == miller_indices.size()); HKL_data hkl_data(hkl_info); for(std::size_t i=0;i as_HKL_data( HKL_info& hkl_info, af::const_ref > const& miller_indices, af::const_ref > const& data) { CCTBX_ASSERT(data.size() == miller_indices.size()); HKL_data hkl_data(hkl_info); for(std::size_t i=0;i > extract_complex( HKL_data const& hkl_data, af::const_ref > const& miller_indices) { af::shared > result((af::reserve(miller_indices.size()))); data64::F_phi datum; for(std::size_t i=0;i as_HKL_data( HKL_info& hkl_info, af::const_ref > const& miller_indices, af::const_ref > const& data) { CCTBX_ASSERT(data.size() == miller_indices.size()); HKL_data hkl_data(hkl_info); data64::ABCD abcd; for(std::size_t i=0;i > extract_hendrickson_lattman( HKL_data const& hkl_data, af::const_ref > const& miller_indices) { af::shared > result((af::reserve(miller_indices.size()))); data64::ABCD datum; for(std::size_t i=0;i( datum.a(), datum.b(), datum.c(), datum.d())); } return result; } //! Conversion of centroid phases. static af::shared extract_centroid_phases( HKL_data const& hkl_data, af::const_ref > const& miller_indices) { af::shared result((af::reserve(miller_indices.size()))); data64::Phi_fom datum; for(std::size_t i=0;i extract_figures_of_merit( HKL_data const& hkl_data, af::const_ref > const& miller_indices) { af::shared result((af::reserve(miller_indices.size()))); data64::Phi_fom datum; for(std::size_t i=0;i namespace clipper { /*! Constructing an CCP4MAPfile does nothing except flag the object as not attached to any file for either input or output */ CCP4MAPfile::CCP4MAPfile() { mode = NONE; } /*! Close any files which were left open. This is particularly important since to access the MAP file efficiently, data reads and writes are deferred until the file is closed. */ CCP4MAPfile::~CCP4MAPfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case NONE: break; } } /*! The file is opened for reading. This CCP4MAPfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another CCP4MAPfile object could be used to access another file. \param filename_in The input filename or pathname. */ void CCP4MAPfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "CCP4MAPfile: open_read - File already open" ) ); filename = filename_in; mode = READ; // read the file header char symop[81]; int grid[3], orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; float cp[6]; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_RDONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: open_read - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_get_cell( file, cp ); CMap_io::ccp4_cmap_get_grid( file, grid ); CMap_io::ccp4_cmap_get_order( file, orderfms ); CMap_io::ccp4_cmap_get_dim( file, dim ); CMap_io::ccp4_cmap_get_origin( file, gfms0 ); // get grid bound and axis order for ( int i = 0; i < 3; i++ ) gfms1[i] = gfms0[i] + dim[i] - 1; for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // get spacegroup String symops; for ( int i = 0; i < CMap_io::ccp4_cmap_num_symop( file ); i++ ) { CMap_io::ccp4_cmap_seek_symop( file, i, SEEK_SET ); CMap_io::ccp4_cmap_get_symop( file, symop ); symops += String( symop ) + ";"; } CMap_io::ccp4_cmap_close( file ); // store header info spacegroup_ = Spacegroup( Spgr_descr( symops, Spgr_descr::Symops ) ); cell_ = Cell( Cell_descr( cp[0], cp[1], cp[2], cp[3], cp[4], cp[5] ) ); grid_sam_ = Grid_sampling( grid[0], grid[1], grid[2] ); grid_map_ = Grid_range( Coord_grid( gfms0[orderxyz[0]], gfms0[orderxyz[1]], gfms0[orderxyz[2]] ), Coord_grid( gfms1[orderxyz[0]], gfms1[orderxyz[1]], gfms1[orderxyz[2]] ) ); } /*! Close the file after reading. */ void CCP4MAPfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "CCP4MAPfile: no file open for read" ) ); mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). \param filename_out The output filename or pathname. */ void CCP4MAPfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "CCP4MAPfile: open_write - File already open" ) ); filename = filename_out; mode = WRITE; } /*! Close the file after writing. */ void CCP4MAPfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MAPfile: no file open for write" ) ); mode = NONE; } /*! When writing an NXmap, the cell for the output map must be set using set_cell(). Note that the NXmap is rather more general than the CCP4 map, since it can take an arbitrary rotation+skew matrix. The resulting map will only be sensible if the NXmap grid skew matrix reflects the supplied cell. This is not possible in the general case. (Alternatively, opening an equivalent map for read and then closing it again will also set the cell). \param cell The cell description for the output map file. */ void CCP4MAPfile::set_cell( const Cell& cell ) { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MAPfile: no file open for write" ) ); cell_ = cell; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& CCP4MAPfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& CCP4MAPfile::cell() const { return cell_; } /*! Get the grid sampling from the MTZ file. \return The grid sampling. */ const Grid_sampling& CCP4MAPfile::grid_sampling() const { return grid_sam_; } /*! Import a complete Xmap object. The supplied Xmap object is examined, and if any of the parameters (spacegroup, cell, or grid_sampling) are unset, then they will be set using values from the file. The data is the imported from the file. If the spacegroups mismatch, the resulting map will obey its spacegroup symmetry, but no expansion will be performed if the file has a higher symmetry and only holds an asymmetric unit. \param xmap The Xmap to be imported. */ template void CCP4MAPfile::import_xmap( Xmap& xmap ) const { if ( mode != READ ) Message::message( Message_fatal( "CCP4MAPfile: no file open for read" ) ); // first check if the HKL_info params are already set Spacegroup s = xmap.spacegroup(); Cell c = xmap.cell(); Grid_sampling r = xmap.grid_sampling(); // import any missing params if ( s.is_null() ) s = spacegroup_; if ( c.is_null() ) c = cell_; if ( r.is_null() ) r = grid_sam_; xmap.init( s, c, r ); // read the file header int orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_RDONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: import_xmap - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_get_order( file, orderfms ); CMap_io::ccp4_cmap_get_dim( file, dim ); CMap_io::ccp4_cmap_get_origin( file, gfms0 ); int dmode = CMap_io::ccp4_cmap_get_datamode( file ); if ( dmode != 0 && dmode != 2 ) Message::message( Message_fatal( "CCP4CCP4MAPfile: unsupported data mode" ) ); // get grid bound and axis order for ( int i = 0; i < 3; i++ ) gfms1[i] = gfms0[i] + dim[i] - 1; for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // read the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; Xmap_base::Map_reference_coord x( xmap ); for ( g[2] = gfms0[2]; g[2] <= gfms1[2]; g[2]++ ) { index = 0; CMap_io::ccp4_cmap_read_section( file, §ion[0] ); if ( dmode == 0 ) for ( int i = n1-1; i >= 0; i-- ) // deal with byte maps section[i] = float(((signed char*)§ion[0])[i]); for ( g[1] = gfms0[1]; g[1] <= gfms1[1]; g[1]++ ) { for ( g[0] = gfms0[0]; g[0] <= gfms1[0]; g[0]++ ) { x.set_coord( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ); xmap[x] = T( section[ index++ ] ); } } } // done CMap_io::ccp4_cmap_close( file ); } /*! \param xmap The Xmap to be exported. */ template void CCP4MAPfile::export_xmap( const Xmap& xmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MAPfile: no file open for write" ) ); const char* title = "From clipper Xmap "; char symop[80]; int grid[3], orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; float cp[6]; int spg = xmap.spacegroup().descr().spacegroup_number(); // spacegroup // get axis order switch ( spg ) { case 1: case 2: case 3: case 4: case 10: case 16: case 17: case 18: case 20: case 21: case 23: orderfms[0] = 2; orderfms[1] = 1; orderfms[2] = 3; break; default: orderfms[0] = 3; orderfms[1] = 1; orderfms[2] = 2; break; } for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // grids for ( int i = 0; i < 3; i++ ) { grid[i] = xmap.grid_sampling()[i]; gfms0[orderxyz[i]] = xmap.grid_asu().min()[i]; gfms1[orderxyz[i]] = xmap.grid_asu().max()[i]; } Cell_descr cd = xmap.cell().descr(); cp[0] = cd.a(); cp[3] = cd.alpha_deg(); cp[1] = cd.b(); cp[4] = cd.beta_deg (); cp[2] = cd.c(); cp[5] = cd.gamma_deg(); for ( int i = 0; i < 3; i++ ) dim[i] = gfms1[i] - gfms0[i] + 1; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_WRONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: export_xmap - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_set_cell( file, cp ); CMap_io::ccp4_cmap_set_grid( file, grid ); CMap_io::ccp4_cmap_set_order( file, orderfms ); CMap_io::ccp4_cmap_set_dim( file, dim ); CMap_io::ccp4_cmap_set_origin( file, gfms0 ); CMap_io::ccp4_cmap_set_spacegroup( file, spg ); CMap_io::ccp4_cmap_set_title( file, title ); CMap_io::ccp4_cmap_set_datamode( file, 2 ); // write symops for ( int i = 0; i < xmap.spacegroup().num_symops(); i++ ) { String strop = xmap.spacegroup().symop(i).format(); for ( int j = 0; j < 80; j++ ) symop[j] = ' '; for ( int j = 0; j < strop.length(); j++ ) symop[j] = strop[j]; CMap_io::ccp4_cmap_set_symop( file, symop ); } // write the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; Xmap_base::Map_reference_coord x( xmap ); for ( g[2] = gfms0[2]; g[2] <= gfms1[2]; g[2]++ ) { index = 0; for ( g[1] = gfms0[1]; g[1] <= gfms1[1]; g[1]++ ) { for ( g[0] = gfms0[0]; g[0] <= gfms1[0]; g[0]++ ) { x.set_coord( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ); section[ index++ ] = float( xmap[x] ); } } CMap_io::ccp4_cmap_write_section( file, §ion[0] ); } // done CMap_io::ccp4_cmap_close( file ); } /*! \param nxmap The NXmap to be imported. */ template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const { if ( mode != READ ) Message::message( Message_fatal( "CCP4MAPfile: no file open for read" ) ); nxmap.init( cell_, grid_sam_, grid_map_ ); // read the file header int orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_RDONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: import_nxmap - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_get_order( file, orderfms ); CMap_io::ccp4_cmap_get_dim( file, dim ); CMap_io::ccp4_cmap_get_origin( file, gfms0 ); int dmode = CMap_io::ccp4_cmap_get_datamode( file ); if ( dmode != 0 && dmode != 2 ) Message::message( Message_fatal( "CCP4CCP4MAPfile: unsupported data mode" ) ); // get grid bound and axis order for ( int i = 0; i < 3; i++ ) gfms1[i] = gfms0[i] + dim[i] - 1; for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // read the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; for ( g[2] = 0; g[2] <= gfms1[2]-gfms0[2]; g[2]++ ) { index = 0; CMap_io::ccp4_cmap_read_section( file, §ion[0] ); if ( dmode == 0 ) for ( int i = n1-1; i >= 0; i-- ) // deal with byte maps section[i] = float(((unsigned char*)§ion[0])[i]); for ( g[1] = 0; g[1] <= gfms1[1]-gfms0[1]; g[1]++ ) { for ( g[0] = 0; g[0] <= gfms1[0]-gfms0[0]; g[0]++ ) { nxmap.set_data( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ), T( section[ index++ ] ) ); } } } // done CMap_io::ccp4_cmap_close( file ); } /*! The cell for the output map must have been set using set_cell_descr(). Note that the NXmap is rather more general than the CCP4 map, since it can take an arbitrary rotation+skew matrix. The resulting map will only be sensible if the NXmap grid skew matrix reflects the supplied cell. This is not possible in the general case. \param nxmap The NXmap to be exported. */ template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ) { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MAPfile: no file open for write" ) ); const char* title = "From clipper NXmap "; const char* symop = "X, Y, Z "; int grid[3], orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; float cp[6]; int spg = 1; // spacegroup orderfms[0] = 2; orderfms[1] = 1; orderfms[2] = 3; // axis order for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; /* Because CCP4 maps don't allow an arbitrary skew matrix, we have to jump through hoops to try and fit an NXmap into one. This code will work for those cases where it is possible and produce garbage otherwise. Don't even try to understand this unless you are pretty smart. */ // cell (set by user, or from previous map) cp[0] = cell_.descr().a(); cp[3] = cell_.descr().alpha_deg(); cp[1] = cell_.descr().b(); cp[4] = cell_.descr().beta_deg (); cp[2] = cell_.descr().c(); cp[5] = cell_.descr().gamma_deg(); // grid (calculated to fit with cell provided - assume angles match) Coord_frac c0, c1; c0 = nxmap.coord_orth( Coord_map(0,0,0) ).coord_frac(cell_); c1 = nxmap.coord_orth( Coord_map( nxmap.grid().nu(), nxmap.grid().nv(), nxmap.grid().nw() ) ).coord_frac(cell_); grid_sam_ = Grid_sampling( Util::intr( ftype(nxmap.grid().nu())/(c1.u()-c0.u()) ), Util::intr( ftype(nxmap.grid().nv())/(c1.v()-c0.v()) ), Util::intr( ftype(nxmap.grid().nw())/(c1.w()-c0.w()) ) ); Coord_grid g0 = c0.coord_grid(grid_sam_); Coord_grid g1 = g0 + Coord_grid(nxmap.grid()) - Coord_grid(1,1,1); grid_map_ = Grid_range( g0, g1 ); for ( int i = 0; i < 3; i++ ) { grid[i] = grid_sam_[i]; gfms0[orderxyz[i]] = grid_map_.min()[i]; gfms1[orderxyz[i]] = grid_map_.max()[i]; } for ( int i = 0; i < 3; i++ ) dim[i] = gfms1[i] - gfms0[i] + 1; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_WRONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: export_nxmap - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_set_cell( file, cp ); CMap_io::ccp4_cmap_set_grid( file, grid ); CMap_io::ccp4_cmap_set_order( file, orderfms ); CMap_io::ccp4_cmap_set_dim( file, dim ); CMap_io::ccp4_cmap_set_origin( file, gfms0 ); CMap_io::ccp4_cmap_set_spacegroup( file, spg ); CMap_io::ccp4_cmap_set_title( file, title ); CMap_io::ccp4_cmap_set_datamode( file, 2 ); // write symops CMap_io::ccp4_cmap_set_symop( file, symop ); // write the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; for ( g[2] = 0; g[2] <= gfms1[2]-gfms0[2]; g[2]++ ) { index = 0; for ( g[1] = 0; g[1] <= gfms1[1]-gfms0[1]; g[1]++ ) { for ( g[0] = 0; g[0] <= gfms1[0]-gfms0[0]; g[0]++ ) { section[ index++ ] = float( nxmap.get_data( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ) ); } } CMap_io::ccp4_cmap_write_section( file, §ion[0] ); } // done CMap_io::ccp4_cmap_close( file ); } /*! Import a complete Xmap object. The supplied Xmap object is examined, and if any of the parameters (spacegroup, cell, or grid_sampling) are unset, then they will be set using values from the file. The data is the imported from the file. If the spacegroups mismatch, the resulting map will obey its spacegroup symmetry, but no expansion will be performed if the file has a higher symmetry and only holds an asymmetric unit. This version performs a check on the symmatry of the inport map file. If the import map contains less than a complete ASU, or if it contains more than an ASU and symmetry related positions contain inconsistent values, then an error is returned. This function is only available for float or double maps. \param xmap The Xmap to be imported. \return The ASU check flag */ template CCP4MAPfile::ASUerror CCP4MAPfile::import_xmap_check_asu( Xmap& xmap, T missing ) const { if ( mode != READ ) Message::message( Message_fatal( "CCP4MAPfile: no file open for read" ) ); // first check if the HKL_info params are already set Spacegroup s = xmap.spacegroup(); Cell c = xmap.cell(); Grid_sampling r = xmap.grid_sampling(); // import any missing params if ( s.is_null() ) s = spacegroup_; if ( c.is_null() ) c = cell_; if ( r.is_null() ) r = grid_sam_; xmap.init( s, c, r ); // set missing flag T flag; Util::set_null( flag ); xmap = flag; ftype maxerr = 0.0; // read the file header int orderfms[3], orderxyz[3], dim[3], gfms0[3], gfms1[3]; CMap_io::CMMFile* file = (CMap_io::CMMFile*)CMap_io::ccp4_cmap_open( filename.c_str(), O_RDONLY ); if ( file == NULL ) Message::message( Message_fatal( "CCP4MAPfile: import_xmap - File missing or corrupted: "+filename ) ); CMap_io::ccp4_cmap_get_order( file, orderfms ); CMap_io::ccp4_cmap_get_dim( file, dim ); CMap_io::ccp4_cmap_get_origin( file, gfms0 ); int dmode = CMap_io::ccp4_cmap_get_datamode( file ); if ( dmode != 0 && dmode != 2 ) Message::message( Message_fatal( "CCP4CCP4MAPfile: unsupported data mode" ) ); // get grid bound and axis order for ( int i = 0; i < 3; i++ ) gfms1[i] = gfms0[i] + dim[i] - 1; for ( int i = 0; i < 3; i++ ) orderxyz[orderfms[i]-1] = i; // read the map data int n0 = (gfms1[0]-gfms0[0]+1); int n1 = n0 * (gfms1[1]-gfms0[1]+1); std::vector section( n1 ); int index, g[3]; Xmap_base::Map_reference_coord x( xmap ); for ( g[2] = gfms0[2]; g[2] <= gfms1[2]; g[2]++ ) { index = 0; CMap_io::ccp4_cmap_read_section( file, §ion[0] ); if ( dmode == 0 ) for ( int i = n1-1; i >= 0; i-- ) // deal with byte maps section[i] = float(((unsigned char*)§ion[0])[i]); for ( g[1] = gfms0[1]; g[1] <= gfms1[1]; g[1]++ ) { for ( g[0] = gfms0[0]; g[0] <= gfms1[0]; g[0]++ ) { x.set_coord( Coord_grid( g[orderxyz[0]], g[orderxyz[1]], g[orderxyz[2]] ) ); T oldval = xmap[x]; T newval = T( section[ index++ ] ); if ( !Util::is_nan( oldval ) && !Util::is_nan( newval ) ) { maxerr = Util::max( maxerr, fabs( ftype( newval - oldval ) ) ); newval = Util::max( oldval, newval ); } xmap[x] = newval; } } } // done CMap_io::ccp4_cmap_close( file ); // ASU checks typedef Xmap_base::Map_reference_index MRI; ASUerror asuerr = ASUCORRECT; ftype s0(0.0), s1(0.0), s2(0.0); for ( MRI ix = xmap.first(); !ix.last(); ix.next() ) { T val = xmap[ix]; if ( Util::is_null( val ) ) { asuerr = ASUINCOMPLETE; xmap[ix] = missing; } else { s0 += 1.0; s1 += val; s2 += val*val; } } if ( s0 > 0.5 ) s2 = sqrt( s2*s0 - s1*s1 ) / s0; if ( maxerr > 0.01*s2 ) asuerr = ASUINCONSISTENT; return asuerr; } // instantiate the template functions for all reasonable types // xmap import template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; template void CCP4MAPfile::import_xmap( Xmap& xmap ) const; // xmap export template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); template void CCP4MAPfile::export_xmap( const Xmap& xmap ); // nxmap import template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; template void CCP4MAPfile::import_nxmap( NXmap& nxmap ) const; // nxmap export template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); template void CCP4MAPfile::export_nxmap( const NXmap& nxmap ); // xmap import and check template CCP4MAPfile::ASUerror CCP4MAPfile::import_xmap_check_asu( Xmap& xmap, ftype32 missing ) const; template CCP4MAPfile::ASUerror CCP4MAPfile::import_xmap_check_asu( Xmap& xmap, ftype64 missing ) const; } // namespace clipper clipper/clipper/ccp4/ccp4_map_io.h000644 000765 000000 00000010375 11766652736 017247 0ustar00ccbwheel000000 000000 /*! \file ccp4/ccp4_map_io.h Header file for reflection data map importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CCP4_MAP_IO #define CLIPPER_CCP4_MAP_IO #include "../core/container_map.h" namespace clipper { //! MAP import/export parent class for clipper objects /*! This is the import/export class which can be linked to a CCP4 map file and be used to transfer data into or out of a Clipper data structure. */ class CCP4MAPfile { public: //! Constructor: does nothing CCP4MAPfile(); //! Destructor: close any file that was left open ~CCP4MAPfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! set cell desription (NXmap write only) void set_cell( const Cell& cell ); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file grid_sampling const Grid_sampling& grid_sampling() const; //! import data to Xmap template void import_xmap( Xmap& xmap ) const; //! export data from Xmap template void export_xmap( const Xmap& xmap ); //! import data to NXmap template void import_nxmap( NXmap& nxmap ) const; //! export data from NXmap template void export_nxmap( const NXmap& nxmap ); enum ASUerror { ASUCORRECT, ASUINCOMPLETE, ASUINCONSISTENT }; //! import data to Xmap and check ASU (float/double only) template ASUerror import_xmap_check_asu( Xmap& xmap, T missing ) const; protected: enum MAPmode { NONE, READ, WRITE }; String filename; //!< filename MAPmode mode; //!< mode ASUerror asuerr; //!< ASU error flag // header info Spacegroup spacegroup_; //!< map spacegroup Cell cell_; //!< map cell Grid_sampling grid_sam_; //!< cell grid sampling Grid_range grid_map_; //!< map grid extent }; } // namespace clipper #endif clipper/clipper/ccp4/ccp4_mtz_io.cpp000644 000765 000000 00000156761 13061476122 017630 0ustar00ccbwheel000000 000000 /* mtz_io.cpp: class file for reflection data mtz importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "ccp4_mtz_io.h" #include "../core/hkl_datatypes.h" #include #include #include namespace clipper { char CCP4MTZ_type_registry::names[200][12]; char CCP4MTZ_type_registry::types[200][4]; ftype32 CCP4MTZ_type_registry::scales[200]; char CCP4MTZ_type_registry::groupnames[200][20]; char CCP4MTZ_type_registry::grouptypes[200][8]; CCP4MTZ_type_registry mtz_type_registry; CCP4MTZ_type_registry::CCP4MTZ_type_registry() { for ( int j = 0; j < 200; j++ ) names[j][0] = '\0'; add_type( "I", "J", 1.0 ); add_type( "sigI", "Q", 1.0 ); add_type( "I+", "K", 1.0 ); add_type( "sigI+", "M", 1.0 ); add_type( "I-", "K", 1.0 ); add_type( "sigI-", "M", 1.0 ); add_type( "covI+-", "C", 1.0 ); add_type( "F", "F", 1.0 ); add_type( "sigF", "Q", 1.0 ); add_type( "F+", "G", 1.0 ); add_type( "sigF+", "L", 1.0 ); add_type( "F-", "G", 1.0 ); add_type( "sigF-", "L", 1.0 ); add_type( "covF+-", "C", 1.0 ); add_type( "E", "F", 1.0 ); add_type( "sigE", "Q", 1.0 ); add_type( "E+", "G", 1.0 ); add_type( "sigE+", "L", 1.0 ); add_type( "E-", "G", 1.0 ); add_type( "sigE-", "L", 1.0 ); add_type( "covE+-", "C", 1.0 ); add_type( "A", "A", 1.0 ); add_type( "B", "A", 1.0 ); add_type( "C", "A", 1.0 ); add_type( "D", "A", 1.0 ); add_type( "phi", "P", Util::rad2d(1.0) ); add_type( "fom", "W", 1.0 ); add_type( "flag", "I", 1.0 ); add_type( "Dano", "D", 1.0 ); add_type( "sigDano", "Q", 1.0 ); for ( int j = 0; j < 200; j++ ) groupnames[j][0] = '\0'; add_group( "I_sigI", "ISIG" ); add_group( "I_sigI_ano", "IANO" ); add_group( "F_sigF", "FSIG" ); add_group( "F_sigF_ano", "FANO" ); add_group( "E_sigE", "ESIG" ); add_group( "E_sigE_ano", "EANO" ); add_group( "F_phi", "FPHI" ); add_group( "Phi_fom", "PHIW" ); add_group( "ABCD", "ABCD" ); add_group( "D_sigD", "DSIG" ); add_group( "Flag", "FREE" ); } void CCP4MTZ_type_registry::add_type( const String& name, const String& type, const ftype32& scale ) { int i, j; for ( j = 0; j < 200; j++ ) if ( names[j][0] == '\0' ) break; if ( j == 200 ) Message::message( Message_fatal( "CCP4MTZ_type_registry: registry full." ) ); for ( i = 0; i < Util::min( int(name.length()), 11 ); i++ ) names[j][i] = name[i]; names[j][i] = '\0'; for ( i = 0; i < Util::min( int(type.length()), 3 ); i++ ) types[j][i] = type[i]; types[j][i] = '\0'; scales[j] = scale; } String CCP4MTZ_type_registry::type( const String& name ) { int j; for ( j = 0; j < 200; j++ ) if ( String( names[j] ) == name ) break; if ( j == 200 ) Message::message( Message_fatal( "CCP4MTZ_type_registry: name not found." ) ); return String( types[j] ); } ftype32 CCP4MTZ_type_registry::scale( const String& name ) { int j; for ( j = 0; j < 200; j++ ) if ( String( names[j] ) == name ) break; if ( j == 200 ) Message::message( Message_fatal( "CCP4MTZ_type_registry: name not found." ) ); return scales[j]; } void CCP4MTZ_type_registry::add_group( const String& name, const String& type ) { int i, j; for ( j = 0; j < 200; j++ ) if ( groupnames[j][0] == '\0' ) break; if ( j == 200 ) Message::message( Message_fatal( "CCP4MTZ_type_registry: registry full." ) ); for ( i = 0; i < Util::min( int(name.length()), 19 ); i++ ) groupnames[j][i] = name[i]; groupnames[j][i] = '\0'; for ( i = 0; i < Util::min( int(type.length()), 7 ); i++ ) grouptypes[j][i] = type[i]; grouptypes[j][i] = '\0'; } String CCP4MTZ_type_registry::group_type( const String& name ) { int j; for ( j = 0; j < 200; j++ ) if ( String( groupnames[j] ) == name ) break; if ( j == 200 ) Message::message( Message_fatal( "CCP4MTZ_type_registry: name not found." ) ); return String( grouptypes[j] ); } /* return the mtz path of a column as a string */ String mtz_col_path( CMtz::MTZ* mtz, CMtz::MTZCOL* col ) { char* resultchr = CMtz::MtzColPath( mtz, col ); String resultstr( resultchr ); free(resultchr); return resultstr; } /* build a lookup of columns in a crystal */ std::vector build_lookup( CMtz::MTZ* mtzin ) { std::vector result; for (int x=0; x < CMtz::MtzNxtal(mtzin); x++) { CMtz::MTZXTAL* xtl = CMtz::MtzIxtal(mtzin,x); for (int s=0; s < CMtz::MtzNsetsInXtal(xtl); s++) { CMtz::MTZSET* set = CMtz::MtzIsetInXtal(xtl,s); for (int c=0; c < CMtz::MtzNcolsInSet(set); c++) result.push_back( CMtz::MtzIcolInSet(set,c) ); } } return result; } /* Turn a clipper path name into a list of MTZ column paths. */ const std::vector mtz_assign( const String& assign, const String& type, const String& ftype, const int& f_size ) { // Translate aassignment to mtz column names // ... loop through each list in turn std::vector mtz_names( f_size, "MNF" ); // interpret list name in terms of columns if ( assign.find( "[" ) == String::npos ) { // name is a single path: add type extenders std::vector list = ftype.split(" "); for (int i=0; i < list.size(); i++) mtz_names[i] = assign + "." + type + "." + list[i]; } else { // name is a list of mtz columns: extract column names from list String pref = assign.substr( 0, assign.find("[") ); String post = assign.substr( assign.find("[") + 1, assign.find("]") - assign.find("[") - 1 ); std::vector list = post.split(", "); for (int i=0; i < list.size(); i++) mtz_names[i] = pref + list[i]; } return mtz_names; } /* Check whether a dummy input column name has been given to suppress input or output of some of the data. */ bool is_virtual_col( const String& path ) { // test for virtual column name String name = path.tail(); return ( name=="MNF" || name=="NAN" || name=="mnf" || name=="nan" ); } /* Do glob matching on two strings. The second string may contain '*'. */ bool match_glob( const String& s1, const String& s2 ) { if ( s2.find('*') == String::npos ) return s1 == s2; String s2a = s2.substr( 0, s2.find('*') ); String s2b = s2.substr( s2.find('*') + 1 ); return ( s2a == s1.substr( 0, s2a.length() ) && s2b == s1.substr( s1.length() - s2b.length(), s2b.length() ) ); } /* Read spacegroup info from mtzin */ void read_spacegroup( CMtz::MTZ* mtzin, Spacegroup& sg ) { ftype rsym[4][4]; String symops; for ( int i = 0; i < mtzin->mtzsymm.nsym; i++ ) { for ( int j = 0; j < 4; j++ ) for ( int k = 0; k < 4; k++ ) rsym[j][k] = mtzin->mtzsymm.sym[i][j][k]; symops += Symop(rsym).format() + ";"; } sg.init( Spgr_descr( symops, Spgr_descr::Symops ) ); } /* Write spacegroup info to mtzout */ void write_spacegroup( CMtz::MTZ* mtzout, const Spacegroup& sg, const char& spacegroup_confidence ) { // tables of MTZ symbols char mtzlauetab[231][8]={"?","1","-1","2","2","2","m","m","m","m","2/m","2/m","2/m","2/m","2/m","2/m","222","222","222","222","222","222","222","222","222","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mm2","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","mmm","4","4","4","4","4","4","-4","-4","4/m","4/m","4/m","4/m","4/m","4/m","422","422","422","422","422","422","422","422","422","422","4mm","4mm","4mm","4mm","4mm","4mm","4mm","4mm","4mm","4mm","4mm","4mm","-4m2","-4m2","-4m2","-4m2","-42m","-42m","-42m","-42m","-42m","-42m","-4m2","-4m2","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","4/mmm","3","3","3","3","-3","-3","312","321","312","321","312","321","32","3m1","31m","3m1","31m","3m","3m","-31m","-31m","-3m1","-3m1","-3m","-3m","6","6","6","6","6","6","-6","6/m","6/m","622","622","622","622","622","622","6mm","6mm","6mm","6mm","-62m","-62m","-6m2","-6m2","6/mmm","6/mmm","6/mmm","6/mmm","23","23","23","23","23","m-3","m-3","m-3","m-3","m-3","m-3","m-3","432","432","432","432","432","432","432","432","-43m","-43m","-43m","-43m","-43m","-43m","m-3m","m-3m","m-3m","m-3m","m-3m","m-3m","m-3m","m-3m","m-3m","m-3m"}; unsigned int ccp4_code[][2] = { {0x90a34743,1003},{0x7851c0d1,1004},{0x6042abb6,4005},{0x458c0b8c,1005},{0x939daf66,1006},{0xd9a7d85a,1007},{0x5b2a5e1b,1009},{0x9b92779f,1010},{0x31194672,1011},{0x97e84b5c,1012},{0xc9e50c74,1013},{0xdc48ad2f,1014},{0xb0d2ac85,1015},{0xd756eb1b,1017},{0x10e6701,2017},{0xee8326bb,3018},{0x82570fbb,2018},{0xadb55f32,1059},{0xd5a0aa2d,1146},{0xd9a29bac,1148},{0xa20b8591,1155},{0xb951b4f7,1160},{0x219be015,1161},{0x1c80e47a,1166},{0xbb691c91,1167},{0x9b92779f,1010},{0xd9a29bac,1148},{0x1c80e47a,1166} }; String mtzlaue = String("PG")+mtzlauetab[sg.spacegroup_number()]; String mtzsymb = sg.symbol_hm(); if ( sg.symbol_hm_ext() == "H" || sg.symbol_hm_ext() == "R" ) mtzsymb = sg.symbol_hm_ext() + mtzsymb.substr(1); int mtzspgn = sg.spacegroup_number(); for ( int s = 0; s < sizeof(ccp4_code)/sizeof(ccp4_code[0]); s++ ) if ( ccp4_code[s][0] == sg.hash() ) mtzspgn = ccp4_code[s][1]; // now write the records mtzout->mtzsymm.spcgrp = mtzspgn; mtzout->mtzsymm.nsym = sg.num_symops(); mtzout->mtzsymm.nsymp = sg.num_primops(); mtzout->mtzsymm.symtyp = mtzsymb[0]; mtzout->mtzsymm.spg_confidence = spacegroup_confidence; strncpy( mtzout->mtzsymm.spcgrpname, mtzsymb.c_str(), 11 ); strncpy( mtzout->mtzsymm.pgname, mtzlaue.c_str(), 11 ); for ( int i = 0; i < sg.num_symops(); i++ ) { for ( int j = 0; j < 3; j++ ) for ( int k = 0; k < 3; k++ ) mtzout->mtzsymm.sym[i][j][k] = sg.symop(i).rot()(j,k); for ( int j = 0; j < 3; j++ ) mtzout->mtzsymm.sym[i][j][3] = sg.symop(i).trn()[j]; } /* CSym::ccp4_symop symops[sg.num_symops()]; for ( int i = 0; i < sg.num_symops(); i++ ) { for ( int j = 0; j < 3; j++ ) for ( int k = 0; k < 3; k++ ) symops[i].rot[j][k] = sg.symop(i).rot()(j,k); for ( int j = 0; j < 3; j++ ) symops[i].trn[j] = sg.symop(i).trn()[j]; } CSym::CCP4SPG* cspg = CSym::ccp4_spgrp_reverse_lookup( sg.num_symops(), symops ); if ( cspg != NULL ) { float msymops[192][4][4] = {{{}}}; for ( int i = 0; i < cspg->nsymop; i++ ) CCP4::rotandtrn_to_mat4( msymops[i], cspg->symop[i] ); char symbol[20]; strncpy( symbol, cspg->symbol_xHM, 20 ); CSym::ccp4spg_name_de_colon( symbol ); char lattice[2] = { symbol[0], '\0' }; int err = ccp4_lwsymm( mtzout, cspg->nsymop, cspg->nsymop_prim, msymops, lattice, cspg->spg_ccp4_num, symbol, cspg->point_group ); if ( err == 0 ) Message::message( Message_fatal( "CCP4MTZfile::close_write: Unable to write spacegroup info. lwsymm failed." ) ); CSym::ccp4spg_free( &cspg ); } else { Message::message( Message_fatal( "CCP4MTZfile::close_write: Unable to write spacegroup info.\nCCP4 not configured or unsupported spacegroup." ) ); } */ } /* Read hierarchy from mtzin */ void read_hierarchy( CMtz::MTZ* mtzin, std::vector& crystals ) { crystals.clear(); CCP4MTZfile::crystalinf newxtl; CCP4MTZfile::datasetinf newset; CCP4MTZfile::datacolinf newcol; for (int x=0; x < CMtz::MtzNxtal(mtzin); x++) { CMtz::MTZXTAL* xtl = CMtz::MtzIxtal(mtzin,x); newxtl.crystal = MTZcrystal( xtl->xname, xtl->pname, Cell( Cell_descr( xtl->cell[0], xtl->cell[1], xtl->cell[2], xtl->cell[3], xtl->cell[4], xtl->cell[5] ) ) ); crystals.push_back( newxtl ); for (int s=0; s < CMtz::MtzNsetsInXtal(xtl); s++) { CMtz::MTZSET* set = CMtz::MtzIsetInXtal(xtl,s); newset.dataset = MTZdataset( set->dname, set->wavelength ); crystals.back().datasets.push_back( newset ); for (int c=0; c < CMtz::MtzNcolsInSet(set); c++) { const CMtz::MTZCOL* col = CMtz::MtzIcolInSet(set,c); newcol.label = col->label; newcol.type = col->type; newcol.source = col->colsource; newcol.grpname = col->grpname; newcol.grptype = col->grptype; newcol.grpposn = col->grpposn; crystals.back().datasets.back().columns.push_back( newcol ); } } } } /* Write columns to mtzout */ void write_hierarchy( CMtz::MTZ* mtzout, std::vector& crystals ) { for (int x = 0; x < crystals.size(); x ++ ) { const MTZcrystal& cxtl = crystals[x].crystal; float cp[6]; cp[0] = cxtl.a(); cp[3] = cxtl.alpha_deg(); cp[1] = cxtl.b(); cp[4] = cxtl.beta_deg(); cp[2] = cxtl.c(); cp[5] = cxtl.gamma_deg(); CMtz::MTZXTAL* mxtl = CMtz::MtzAddXtal( mtzout, cxtl.crystal_name().c_str(), cxtl.project_name().c_str(), cp ); for (int s = 0; s < crystals[x].datasets.size(); s ++ ) { const MTZdataset& cset = crystals[x].datasets[s].dataset; CMtz::MTZSET* mset = CMtz::MtzAddDataset( mtzout, mxtl, cset.dataset_name().c_str(), cset.wavelength() ); for (int c = 0; c < crystals[x].datasets[s].columns.size(); c ++ ) { CCP4MTZfile::datacolinf& ccol = crystals[x].datasets[s].columns[c]; CMtz::MTZCOL* mcol = CMtz::MtzAddColumn( mtzout, mset, ccol.label.c_str(), ccol.type.c_str() ); mcol->source = (ccol.source==" !NEW! ") ? 0 : 1; strcpy( mcol->colsource, ccol.source.substr(0,36).c_str() ); strcpy( mcol->grpname, ccol.grpname.substr(0,30).c_str() ); strcpy( mcol->grptype, ccol.grptype.substr(0,4).c_str() ); mcol->grpposn = ccol.grpposn; } } } } /* Build a column cross-reference */ void reference_cols( CMtz::MTZ* mtz, std::vector lookup, std::vector > hkl_data_cols, std::vector >& cols, std::vector >& scls ) { // Lookup the input columns int nlst = hkl_data_cols.size(); cols.clear(); scls.clear(); cols.resize( nlst ); scls.resize( nlst ); // handle each data list in turn. Each may have several mtz cols for ( int lst = 0; lst < nlst; lst++ ) { int ncols = hkl_data_cols[lst].size(); cols[lst].resize( ncols, -1 ); scls[lst].resize( ncols, 1.0 ); // assign the columns to mtz indexes for ( int col = 0; col < ncols; col++ ) // loop over columns in list if ( !is_virtual_col( hkl_data_cols[lst][col].path ) ) { int mcol; // loop over cols in MTZ for ( mcol = 0; mcol < lookup.size(); mcol++ ) if ( hkl_data_cols[lst][col].path == mtz_col_path( mtz, lookup[mcol] ) ) break; if ( mcol == lookup.size() ) Message::message( Message_fatal( "CCP4MTZfile - internal error" ) ); cols[lst][col] = mcol; // store column index scls[lst][col] = hkl_data_cols[lst][col].scale; } } } /*! Look up the crystal, dataset and column corresponding to the given mtz path. True if exact column match found. */ bool CCP4MTZfile::match_path( const String& path, int& x, int& s, int& c ) { std::vector names = path.split("/"); for ( x = 0; x < crystals.size(); x ++ ) if ( match_glob(crystals[x].crystal.crystal_name(),names[0]) ) for ( s = 0; s < crystals[x].datasets.size(); s ++ ) if ( match_glob(crystals[x].datasets[s].dataset.dataset_name(),names[1] ) ) for ( c = 0; c < crystals[x].datasets[s].columns.size(); c ++ ) if ( match_glob(crystals[x].datasets[s].columns[c].label,names[2]) ) return true; c = -1; for ( x = 0; x < crystals.size(); x ++ ) if ( match_glob(crystals[x].crystal.crystal_name(),names[0]) ) for ( s = 0; s < crystals[x].datasets.size(); s ++ ) if ( match_glob(crystals[x].datasets[s].dataset.dataset_name(),names[1] ) ) return false; s = -1; for ( x = 0; x < crystals.size(); x ++ ) if ( match_glob(crystals[x].crystal.crystal_name(),names[0]) ) return false; x = -1; return false; } /*! Constructing an CCP4MTZfile does nothing except flag the object as not attached to any file for either input or output */ CCP4MTZfile::CCP4MTZfile() { mode = NONE; colmode = Default; verbose_ = 0; } /*! Close any files which were left open. This is particularly important since to access the MTZ file efficiently, data reads and writes are deferred until the file is closed. */ CCP4MTZfile::~CCP4MTZfile() { switch ( mode ) { case READ: close_read(); break; case WRITE: close_write(); break; case APPEND: close_append(); break; case NONE: break; } } /*! The file is opened for reading. This CCP4MTZfile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another CCP4MTZfile object could be used to access another file. \param filename_in The input filename or pathname. */ void CCP4MTZfile::open_read( const String filename_in ) { if ( mode != NONE ) Message::message( Message_fatal( "CCP4MTZfile: open_read - File already open" ) ); // read the mtz filename_in_ = filename_in; // open file CMtz::MTZ* mtzin = CMtz::MtzGet( filename_in_.c_str(), 0 ); if ( mtzin == NULL ) Message::message( Message_fatal( "CCP4MTZfile: open_read - File missing or corrupted: "+filename_in_ ) ); CMtz::MtzAssignHKLtoBase( mtzin ); // get the list of column names/paths read_hierarchy( mtzin, crystals ); int x, s, c; match_path( "/HKL_base/HKL_base/H", x, s, c ); if ( x < 0 ) Message::message( Message_fatal( "CCP4MTZfile: No cell! " ) ); cell_ = crystals[x].crystal; // get spacegroup by decoding symops read_spacegroup( mtzin, spacegroup_ ); // get resolution: float minres, maxres; CMtz::MtzResLimits( mtzin, &minres, &maxres ); reslim_hi = 0.9999 / sqrt( Util::max(minres,maxres) ); if ( Util::min(minres,maxres) > 0.0 ) reslim_lo = ( 1.0001 / sqrt( Util::min(minres,maxres) ) ); else reslim_lo = 1000000.0; resolution_.init( reslim_hi ); hkl_sampling_ = HKL_sampling( cell_, resolution_ ); // get title , history title_ = String( mtzin->title, 70 ); history_ = std::vector( mtzin->histlines ); for ( int h = 0; h < history_.size(); h++ ) history_[h] = String( mtzin->hist + MTZRECORDLENGTH*h, MTZRECORDLENGTH ); num_reflections_ = CMtz::MtzNref( mtzin ); // Sort order int isort[5]; CMtz::ccp4_lrsort( mtzin, isort ); sort_order_.assign(isort, isort+5); ccp4_spacegroup_number_ = mtzin->mtzsymm.spcgrp; spacegroup_confidence_ = mtzin->mtzsymm.spg_confidence; // output if ( verbose_ >= 1 ) { printf( "MTZ file: %s\n", filename_in_.c_str() ); } if ( verbose_ >= 2 ) { printf( " Number of reflections:%10i Number of columns:%4i\n", CMtz::MtzNref( mtzin ), CMtz::MtzNcol( mtzin ) ); } if ( verbose_ >= 3 ) { printf( " Resolution range: %10.3f - %10.3f\n", reslim_lo, reslim_hi ); printf( " Spacegroup: %-24s (number %i) %c\n", mtzin->mtzsymm.spcgrpname, mtzin->mtzsymm.spcgrp, mtzin->mtzsymm.spg_confidence ); } // close file CMtz::MtzFree( mtzin ); mode = READ; } /*! Close the file after reading. This command also actually fills in the data in any HKL_data structures which have been marked for import. */ void CCP4MTZfile::close_read() { if ( mode != READ ) Message::message( Message_fatal( "CCP4MTZfile: no file open for read" ) ); // fast path for reading header only if ( hkl_data_i.size() == 0 ) { // these should be redundent hkl_data_i.clear(); hkl_data_cols.clear(); crystals.clear(); assigned_paths_.clear(); // tidy up mode = NONE; filename_in_ = filename_out_ = ""; return; } // close the mtz: // this actually imports the data from the mtz file // - we save up all the work to do it on a single pass HKL hkl; float fdata_i[1000]; // file data: allow up to 1000 columns on file int idata_i[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type float res; int ref, lst, col; // open file CMtz::MTZ* mtzin = CMtz::MtzGet( filename_in_.c_str(), 0 ); if ( mtzin == NULL ) Message::message( Message_fatal( "CCP4MTZfile: close_read - File missing or corrupted: "+filename_in_ ) ); CMtz::MtzAssignHKLtoBase( mtzin ); std::vector lookup_i = build_lookup( mtzin ); // lookup hkl cols int hklcol_i[3] = {0,1,2}; for ( int i = 0; i < lookup_i.size(); i++ ) { if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "H" ) hklcol_i[0] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "K" ) hklcol_i[1] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "L" ) hklcol_i[2] = i; } // Lookup the input columns std::vector > cols; std::vector > scls; reference_cols( mtzin, lookup_i, hkl_data_cols, cols, scls ); // update the data lists to ensure size consistency for ( lst = 0; lst < hkl_data_i.size(); lst++ ) hkl_data_i[lst]->update(); // Import the data for ( ref = 0; ref < CMtz::MtzNref( mtzin ); ref++ ) { // read reflection CMtz::ccp4_lrreff( mtzin, &res, fdata_i, idata_i, (const CMtz::MTZCOL**) &lookup_i[0], lookup_i.size(), ref+1 ); hkl = HKL( Util::intr(fdata_i[hklcol_i[0]]), Util::intr(fdata_i[hklcol_i[1]]), Util::intr(fdata_i[hklcol_i[2]]) ); // do each data list for ( lst = 0; lst < cols.size(); lst++ ) { // for each list, grab the relevent columns for ( col = 0; col < cols[lst].size(); col++ ) { // set to NaN unless readable and present Util::set_null( pdata[col] ); //pdata[col] = Util::nanf(); // try and read the data if ( cols[lst][col] >= 0 ) if ( !idata_i[cols[lst][col]] ) pdata[col] = xtype( fdata_i[cols[lst][col]] / scls[lst][col] ); } // now set the data hkl_data_i[lst]->data_import( hkl, pdata ); } } // tidy up CMtz::MtzFree( mtzin ); hkl_data_i.clear(); hkl_data_cols.clear(); crystals.clear(); assigned_paths_.clear(); filename_in_ = filename_out_ = ""; mode = NONE; } /*! The file is opened for writing. This will be a new file, created entirely from data from within the program, rather than by extending an existing file. Similar restrictions apply as for open_read(). In practice the open_append() method is usually preferred. \param filename_out The output filename or pathname. */ void CCP4MTZfile::open_write( const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "CCP4MTZfile: open_write - File already open" ) ); // make the h,k,l columns to the local list crystalinf newxtl; datasetinf newset; datacolinf newcol; newxtl.crystal = MTZcrystal( "HKL_base", "HKL_base", Cell() ); newset.dataset = MTZdataset( "HKL_base", 9.999 ); newcol.label = newcol.type = "H"; // add columns crystals.push_back(newxtl); crystals[0].datasets.push_back(newset); crystals[0].datasets[0].columns.push_back(newcol); newcol.label = "K"; crystals[0].datasets[0].columns.push_back(newcol); newcol.label = "L"; crystals[0].datasets[0].columns.push_back(newcol); // title, history title_ = "From Clipper CCP4MTZfile"; history_.clear(); // Default spacegroup_confidence = unknown set_spacegroup_confidence('X'); filename_out_ = filename_out; mode = WRITE; } /*! Close the file after writing. This command also actually writes the data reflection list from the HKL_info object and the data from any HKL_data objects which have been marked for import. */ void CCP4MTZfile::close_write() { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MTZfile: no file open for write" ) ); // close the mtz: // this actually exports the data from the mtz file // - we save up all the work to do it on a single pass HKL hkl; float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type int ref, lst, col, c; // set the cell for the HKL crystal crystals[0].crystal = MTZcrystal( "HKL_base", "HKL_base", hkl_info_o->cell()); // NOW THE ACTUAL MTZ STUFF // create the mtz object CMtz::MTZ* mtzout = CMtz::MtzMalloc( 0, 0 ); // write general info mtzout->refs_in_memory = 0; write_spacegroup( mtzout, spacegroup(), spacegroup_confidence() ); CMtz::ccp4_lwtitl( mtzout, (char*)title_.c_str(), 0 ); std::vector newhist( history_.size()*MTZRECORDLENGTH, ' ' ); if ( history_.size() > 0 ) { for ( int h = 0; h < history_.size(); h++ ) for ( int c = 0; c < history_[h].size(); c++ ) newhist[h*MTZRECORDLENGTH+c] = history_[h][c]; CMtz::MtzAddHistory( mtzout, (const char (*)[MTZRECORDLENGTH])&(newhist[0]), history_.size() ); } // add all the stored columns to the mtz list write_hierarchy( mtzout, crystals ); std::vector lookup_o = build_lookup( mtzout ); // Lookup the output columns std::vector > cols; std::vector > scls; reference_cols( mtzout, lookup_o, hkl_data_cols, cols, scls ); // write the data int nref = hkl_info_o->num_reflections(); mtzout->fileout = CMtz::MtzOpenForWrite( filename_out_.c_str() ); for ( ref = 0; ref < nref; ref++ ) { // read/append reflection hkl = hkl_info_o->hkl_of(ref); fdata[0] = float( hkl.h() ); fdata[1] = float( hkl.k() ); fdata[2] = float( hkl.l() ); idata[0] = idata[1] = idata[2] = 0; // output reflection for ( lst = 0; lst < cols.size(); lst++ ) { // for each list, fetch the data hkl_data_o[lst]->data_export( hkl, pdata ); // and copy to the relevent columns for ( col = 0; col < cols[lst].size(); col++ ) { // set to mtz->mnf, unless we have a value for it if ( !Util::is_nan( pdata[col] ) && cols[lst][col] >= 0 ) { idata[ cols[lst][col] ] = 0; fdata[ cols[lst][col] ] = float( pdata[col] * scls[lst][col] ); } else { idata[ cols[lst][col] ] = 1; fdata[ cols[lst][col] ] = 0.0; } } } // write appended record // help: no equivalent to lrrefl! Need idata and lookup for ( c = 0; c < lookup_o.size(); c++ ) if (idata[c]) fdata[c] = CCP4::ccp4_nan().f; CMtz::ccp4_lwrefl( mtzout, fdata, &lookup_o[0], lookup_o.size(), ref+1 ); } // tidy up CMtz::MtzPut( mtzout, filename_out_.c_str() ); CMtz::MtzFree( mtzout ); hkl_data_o.clear(); hkl_data_cols.clear(); crystals.clear(); assigned_paths_.clear(); filename_in_ = filename_out_ = ""; mode = NONE; } /*! A file is opened for appending. One file is opened for reading, and a second is opened for writing. The second file will contain all the information from the first, plus any additional columns exported from HKL_data objects. \param filename_in The input filename or pathname. \param filename_out The output filename or pathname. */ void CCP4MTZfile::open_append( const String filename_in, const String filename_out ) { if ( mode != NONE ) Message::message( Message_fatal( "CCP4MTZfile: open_append - File already open" ) ); // read the mtz filename_in_ = filename_in; filename_out_ = filename_out; // open file CMtz::MTZ* mtzin = CMtz::MtzGet( filename_in_.c_str(), 0 ); if ( mtzin == NULL ) Message::message( Message_fatal( "CCP4MTZfile: open_append - File missing or corrupted: "+filename_in_ ) ); CMtz::MtzAssignHKLtoBase( mtzin ); // get the list of column names/paths read_hierarchy( mtzin, crystals ); int x, s, c; match_path( "/HKL_base/HKL_base/H", x, s, c ); if ( x < 0 ) Message::message( Message_fatal( "CCP4MTZfile: No cell! " ) ); cell_ = crystals[x].crystal; // get spacegroup by decoding symops read_spacegroup( mtzin, spacegroup_ ); // get resolution: float minres, maxres; CMtz::MtzResLimits( mtzin, &minres, &maxres ); reslim_hi = 0.9999 / sqrt( Util::max(minres,maxres) ); if ( Util::min(minres,maxres) > 0.0 ) reslim_lo = ( 1.0001 / sqrt( Util::min(minres,maxres) ) ); else reslim_lo = 1000000.0; resolution_.init( reslim_hi ); hkl_sampling_ = HKL_sampling( cell_, resolution_ ); // get title , history title_ = String( mtzin->title, 70 ); history_ = std::vector( mtzin->histlines ); for ( int h = 0; h < history_.size(); h++ ) history_[h] = String( mtzin->hist + MTZRECORDLENGTH*h, MTZRECORDLENGTH ); num_reflections_ = CMtz::MtzNref( mtzin ); // Sort order int isort[5]; CMtz::ccp4_lrsort( mtzin, isort ); sort_order_.assign(isort, isort+5); ccp4_spacegroup_number_ = mtzin->mtzsymm.spcgrp; spacegroup_confidence_ = mtzin->mtzsymm.spg_confidence; // close file CMtz::MtzFree( mtzin ); mode = APPEND; } /*! Close the files after appending. This command actually copies the input file to the output file, adding data from any HKL_data objects which have been marked for import. */ void CCP4MTZfile::close_append() { if ( mode != APPEND ) Message::message( Message_fatal( "CCP4MTZfile: no file open for append" ) ); // close the mtz: // this actually exports the data from the mtz file // - we save up all the work to do it on a single pass HKL hkl; float fdata_i[1000]; // file data: allow up to 1000 columns on file int idata_i[1000]; // flag data: allow up to 1000 columns on file float fdata[1000]; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file xtype pdata[100]; // program data: allow up to 100 floats per group type float res; int ref, lst, col, c; // NOW THE ACTUAL MTZ STUFF // open file CMtz::MTZ* mtzin = CMtz::MtzGet( filename_in_.c_str(), 0 ); if ( mtzin == NULL ) Message::message( Message_fatal( "CCP4MTZfile: close_append - File missing or corrupted: "+filename_in_ ) ); CMtz::MtzAssignHKLtoBase( mtzin ); std::vector lookup_i = build_lookup( mtzin ); // lookup hkl cols int hklcol_i[3] = {0,1,2}; for ( int i = 0; i < lookup_i.size(); i++ ) { if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "H" ) hklcol_i[0] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "K" ) hklcol_i[1] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "L" ) hklcol_i[2] = i; } // create the mtz object CMtz::MTZ* mtzout = CMtz::MtzMalloc( 0, 0 ); // write general info mtzout->refs_in_memory = 0; mtzout->mtzsymm.nsym = mtzin->mtzsymm.nsym; mtzout->mtzsymm.nsymp = mtzin->mtzsymm.nsymp; mtzout->mtzsymm.symtyp = mtzin->mtzsymm.symtyp; mtzout->mtzsymm.spcgrp = mtzin->mtzsymm.spcgrp; mtzout->mtzsymm.spg_confidence = mtzin->mtzsymm.spg_confidence; strncpy( mtzout->mtzsymm.spcgrpname,mtzin->mtzsymm.spcgrpname, 11 ); strncpy( mtzout->mtzsymm.pgname, mtzin->mtzsymm.pgname , 11 ); for ( int i = 0; i < mtzin->mtzsymm.nsym; i++ ) for ( int j = 0; j < 4; j++ ) for ( int k = 0; k < 4; k++ ) mtzout->mtzsymm.sym[i][j][k] = mtzin->mtzsymm.sym[i][j][k]; CMtz::ccp4_lwtitl( mtzout, (char*)title_.c_str(), 0 ); std::vector newhist( history_.size()*MTZRECORDLENGTH, ' ' ); if ( history_.size() > 0 ) { for ( int h = 0; h < history_.size(); h++ ) for ( int c = 0; c < history_[h].size(); c++ ) newhist[h*MTZRECORDLENGTH+c] = history_[h][c]; CMtz::MtzAddHistory( mtzout, (const char (*)[MTZRECORDLENGTH])&(newhist[0]), history_.size() ); } // add all the stored columns to the mtz list write_hierarchy( mtzout, crystals ); std::vector lookup_o = build_lookup( mtzout ); // Lookup the output columns std::vector > cols; std::vector > scls; reference_cols( mtzout, lookup_o, hkl_data_cols, cols, scls ); // make list of data to append std::vector cpcols( lookup_i.size() ); for ( int i = 0; i < lookup_i.size(); i++ ) { String name_i = mtz_col_path( mtzin, lookup_i[i] ); for ( c = 0; c < lookup_o.size(); c++ ) if ( name_i == mtz_col_path( mtzout, lookup_o[c] ) ) break; if ( c == lookup_o.size() ) Message::message( Message_fatal( "CCP4MTZfile - internal error" ) ); cpcols[i] = c; } // write the data int nref = CMtz::MtzNref( mtzin ); mtzout->fileout = CMtz::MtzOpenForWrite( filename_out_.c_str() ); for ( ref = 0; ref < nref; ref++ ) { // read reflection CMtz::ccp4_lrreff( mtzin, &res, fdata_i, idata_i, (const CMtz::MTZCOL**) &lookup_i[0], lookup_i.size(), ref+1 ); hkl = HKL( Util::intr(fdata_i[hklcol_i[0]]), Util::intr(fdata_i[hklcol_i[1]]), Util::intr(fdata_i[hklcol_i[2]]) ); // copy across all data from old file for ( int i = 0; i < cpcols.size(); i++ ) { fdata[cpcols[i]] = fdata_i[i]; idata[cpcols[i]] = idata_i[i]; } // output reflection for ( lst = 0; lst < cols.size(); lst++ ) { // for each list, fetch the data hkl_data_o[lst]->data_export( hkl, pdata ); // and copy to the relevent columns for ( col = 0; col < cols[lst].size(); col++ ) { // set to mtz->mnf, unless we have a value for it if ( !Util::is_nan( pdata[col] ) && cols[lst][col] >= 0 ) { idata[ cols[lst][col] ] = 0; fdata[ cols[lst][col] ] = float( pdata[col] * scls[lst][col] ); } else { idata[ cols[lst][col] ] = 1; fdata[ cols[lst][col] ] = 0.0; } } } // write appended record // help: no equivalent to lrrefl! Need idata and lookup for ( c = 0; c < lookup_o.size(); c++ ) if (idata[c]) fdata[c] = CCP4::ccp4_nan().f; CMtz::ccp4_lwrefl( mtzout, fdata, &lookup_o[0], lookup_o.size(), ref+1 ); } // pointers if ( mtzout->xml != NULL ) mtzout->xml = strdup( mtzin->xml ); if ( mtzout->unknown_headers != NULL ) { mtzout->unknown_headers = (char *) malloc(mtzin->n_unknown_headers*MTZRECORDLENGTH*sizeof(char) ); strncpy( mtzout->unknown_headers, mtzin->unknown_headers, mtzin->n_unknown_headers*MTZRECORDLENGTH ); } mtzout->n_unknown_headers = mtzin->n_unknown_headers; // tidy up CMtz::MtzPut( mtzout, filename_out_.c_str() ); CMtz::MtzFree( mtzin ); CMtz::MtzFree( mtzout ); hkl_data_i.clear(); hkl_data_o.clear(); hkl_data_cols.clear(); crystals.clear(); assigned_paths_.clear(); filename_in_ = filename_out_ = ""; mode = NONE; } /*! Get the spacegroup from the MTZ file. \return The spacegroup. */ const Spacegroup& CCP4MTZfile::spacegroup() const { return spacegroup_; } /*! Get the base cell from the MTZ file. \return The cell. */ const Cell& CCP4MTZfile::cell() const { return cell_; } /*! Get the resolution limit from the MTZ file. \return The resolution. */ const Resolution& CCP4MTZfile::resolution() const { return resolution_; } /*! Get the HKL sampling from the MTZ file. \return The hkl_sampling. */ const HKL_sampling& CCP4MTZfile::hkl_sampling() const { return hkl_sampling_; } /*! Import the list of reflection HKLs from an MTZ file into an HKL_info object. If the resolution limit of the HKL_info object is lower than the limit of the file, any excess reflections will be rejected, as will any systematic absences or duplicates. \param target The HKL_info object to be initialised. */ void CCP4MTZfile::import_hkl_list( HKL_info& target ) { if ( mode != READ ) Message::message( Message_fatal( "CCP4MTZfile: no file open for read" ) ); float fdata[1000], s; // file data: allow up to 1000 columns on file int idata[1000]; // flag data: allow up to 1000 columns on file HKL hkl; std::vector hkls; // open file CMtz::MTZ* mtzin = CMtz::MtzGet( filename_in_.c_str(), 0 ); if ( mtzin == NULL ) Message::message( Message_fatal( "CCP4MTZfile: import_hkl_list - File missing or corrupted: "+filename_in_ ) ); CMtz::MtzAssignHKLtoBase( mtzin ); std::vector lookup_i = build_lookup( mtzin ); // lookup hkl cols int hklcol_i[3] = {0,1,2}; for ( int i = 0; i < lookup_i.size(); i++ ) { if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "H" ) hklcol_i[0] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "K" ) hklcol_i[1] = i; if ( mtz_col_path( mtzin, lookup_i[i] ).tail() == "L" ) hklcol_i[2] = i; } // read the reflections from the mtz ftype slim = target.resolution().invresolsq_limit(); // read the reflections for ( int ref = 0; ref < CMtz::MtzNref( mtzin ); ref++ ) { // read reflection CMtz::ccp4_lrrefl( mtzin, &s, fdata, idata, ref ); hkl = HKL( Util::intr(fdata[hklcol_i[0]]), Util::intr(fdata[hklcol_i[1]]), Util::intr(fdata[hklcol_i[2]]) ); // check the resolution against the master cell bool in_res = hkl.invresolsq(target.cell()) < slim; // also check against any hkl_datas which have been assigned //for (int lst=0; lst < list_map_i.size(); lst++) in_res = in_res || // (hkl.invresolsq(list_map_i[lst].list->base_cell()) < slim); // store reflection if ( in_res ) hkls.push_back( hkl ); } // close file CMtz::MtzFree( mtzin ); target.add_hkl_list( hkls ); } /*! Import a complete HKL_info object. The supplied HKL_info object is examined, and if any of the parameters (spacegroup, cell, or resolution) are unset, then they will be set using values from the file. The reflections list will then be generated (the default), or imported from the file. This method is a shortcut which can generally replace most common combinations of calls to import_spacegroup(), import_cell(), import_resolution() and import_hkl_list(). \param target The HKL_info object to be initialised. \param generate Generate the list of HKLs rather than importing it from the file. */ void CCP4MTZfile::import_hkl_info( HKL_info& target, const bool generate ) { // first check if the HKL_info params are already set Spacegroup s = target.spacegroup(); Cell c = target.cell(); Resolution r = target.resolution(); // import any missing params if ( s.is_null() ) s = spacegroup_; if ( c.is_null() ) c = cell_; if ( r.is_null() ) r = resolution_; target.init( s, c, r ); // now make the HKL list if ( generate ) target.generate_hkl_list(); else import_hkl_list( target ); } /*! \param cxtl The crystal to import. \param mtzpath The mtz path of the crystal. */ void CCP4MTZfile::import_crystal( MTZcrystal& cxtl, const String mtzpath ) { int x, s, c; String colpath = mtzpath; if ( colmode == Legacy ) if ( colpath.find("/")==String::npos && colpath.find("[")==String::npos ) colpath = "/*/*/["+colpath+"]"; if ( colpath.find( "[" ) != String::npos ) { std::vector list = colpath.split( "[], " ); colpath = list[0]+list[1]; } match_path( colpath, x, s, c ); if ( x >= 0 ) cxtl = crystals[x].crystal; else Message::message( Message_fatal("CCP4MTZfile: No such crystal: "+colpath) ); return; } /*! \param cset The dataset to import. \param mtzpath The mtz path of the dataset. */ void CCP4MTZfile::import_dataset( MTZdataset& cset, const String mtzpath ) { int x, s, c; String colpath = mtzpath; if ( colmode == Legacy ) if ( colpath.find("/")==String::npos && colpath.find("[")==String::npos ) colpath = "/*/*/["+colpath+"]"; if ( colpath.find( "[" ) != String::npos ) { std::vector list = colpath.split( "[], " ); colpath = list[0]+list[1]; } match_path( colpath, x, s, c ); if ( x >= 0 && s >= 0 ) cset = crystals[x].datasets[s].dataset; else Message::message( Message_fatal("CCP4MTZfile: No such dataset: "+colpath) ); return; } void CCP4MTZfile::export_crystal( const MTZcrystal& cxtl, const String mtzpath ) { int x, s, c; match_path( mtzpath, x, s, c ); if ( x < 0 ) { crystalinf newxtl; newxtl.crystal = MTZcrystal( mtzpath.split("/")[0], cxtl.project_name(), cxtl ); crystals.push_back( newxtl ); } } void CCP4MTZfile::export_dataset( const MTZdataset& cset, const String mtzpath ){ int x, s, c; match_path( mtzpath, x, s, c ); if ( x < 0 ) Message::message( Message_fatal( "CCP4MTZfile: export_dataset - Missing crystal: "+mtzpath ) ); if ( s < 0 ) { datasetinf newset; newset.dataset = MTZdataset( mtzpath.split("/")[1], cset.wavelength() ); crystals[x].datasets.push_back( newset ); } } /*! Import data from an MTZ file into an HKL_data object. The dataset and crystal information from the first corresponding MTZ column are also returned. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually read any data, but rather marks the data to be read when the file is closed. For container objects import_chkl_data() is preferred. \param cdata The HKL_data object into which data is to be imported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. */ void CCP4MTZfile::import_hkl_data( HKL_data_base& cdata, const String mtzpath ) { if ( mode != READ ) Message::message( Message_fatal( "CCP4MTZfile: import_hkl_data - no file open for read" ) ); // legacy column label handling String colpath = mtzpath; if ( colmode == Legacy ) if ( colpath.find("/")==String::npos && colpath.find("[")==String::npos ) colpath = "/*/*/["+colpath+"]"; // add the exported data columns to the local list int ncols = cdata.data_size(); std::vector col_names = mtz_assign( colpath, cdata.type(), cdata.data_names(), ncols ); std::vector dat_names = cdata.data_names().split(" "); std::vector newcols(ncols); // assign the columns to mtz indexes for ( int col=0; col < ncols; col++ ) // loop over columns in list if ( !is_virtual_col( col_names[col] ) ) { int x, s, c; match_path( col_names[col], x, s, c ); if ( c < 0 ) Message::message( Message_fatal( "CCP4MTZfile: import_hkl_data - Missing column, crystal or dataset: "+col_names[col] ) ); String ctype = CCP4MTZ_type_registry::type( dat_names[col] ); String mtype = crystals[x].datasets[s].columns[c].type; if ( ctype != mtype ) Message::message( Message_warn( "CCP4MTZfile: Mtz column type mismatch: "+crystals[x].datasets[s].columns[c].label+" "+mtype+"-"+ctype ) ); newcols[col].path = "/" + crystals[x].crystal.crystal_name() + "/" + crystals[x].datasets[s].dataset.dataset_name() + "/" + crystals[x].datasets[s].columns[c].label; newcols[col].scale = CCP4MTZ_type_registry::scale( dat_names[col] ); assigned_paths_.push_back( // store names for user query "/" + crystals[x].crystal.crystal_name() + "/" + crystals[x].datasets[s].dataset.dataset_name() + "/" + crystals[x].datasets[s].columns[c].label + " " + crystals[x].datasets[s].columns[c].type ); // initialise any uninitialised datasets (CLIPPER2) if ( cdata.is_null() ) { HKL_data flag( spacegroup_, cell_, hkl_sampling_ ); cdata.init( spacegroup_, crystals[x].crystal, hkl_sampling_ ); } } else { newcols[col].path = "NAN"; assigned_paths_.push_back( "/*/*/NAN -" ); // store names for user query } hkl_data_i.push_back( &cdata ); hkl_data_cols.push_back( newcols ); } /*! Export a complete HKL_info object, including spacegroup, cell, and list of reflection HKLs from an HKL_info object to an MTZ file. This is compulsory when writing an MTZ file, but forbidden when appending, since the HKLs will then come from the input MTZ. \param target The HKL_info object to supply the parameters. */ void CCP4MTZfile::export_hkl_info( const HKL_info& target ) { if ( mode != WRITE ) Message::message( Message_fatal( "CCP4MTZfile: export_hkl_info - no file open for write" ) ); spacegroup_ = target.spacegroup(); cell_ = target.cell(); resolution_ = target.resolution(); hkl_info_o = ⌖ } /*! Export data from an HKL_data object into an MTZ file. MTZdataset and crystal information must be supplied, and will be applied to all columns in the output MTZ. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually write any data, but rather marks the data to be written when the file is closed. Normally export_chkl_data() is preferred. \param cdata The HKL_data object from which data is to be exported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. */ void CCP4MTZfile::export_hkl_data( const HKL_data_base& cdata, const String mtzpath ) { if ( mode != WRITE && mode != APPEND ) Message::message( Message_fatal( "CCP4MTZfile: export_hkl_data - no file open for write/append" ) ); // add the exported data columns to the local list int ncols = cdata.data_size(); std::vector col_names = mtz_assign( mtzpath, cdata.type(), cdata.data_names(), ncols ); std::vector dat_names = cdata.data_names().split(" "); std::vector newcols(ncols); clipper::String grpname = mtzpath.tail().split("[],")[0]; clipper::String grptype = CCP4MTZ_type_registry::group_type( cdata.type() ); // assign the columns to mtz indexes for ( int col=0; col < ncols; col++ ) { // loop over columns in list int x, s, c; match_path( col_names[col], x, s, c ); if ( x < 0 || s < 0 ) Message::message( Message_fatal( "CCP4MTZfile: export_hkl_data - Missing crystal or dataset: "+col_names[col] ) ); datacolinf newcol; newcol.label = col_names[col].tail(); newcol.type = CCP4MTZ_type_registry::type( dat_names[col] ); newcol.source = " !NEW! "; newcol.grpname = grpname; newcol.grptype = grptype; newcol.grpposn = col; c = crystals[x].datasets[s].columns.size(); crystals[x].datasets[s].columns.push_back(newcol); newcols[col].path = "/" + crystals[x].crystal.crystal_name() + "/" + crystals[x].datasets[s].dataset.dataset_name() + "/" + crystals[x].datasets[s].columns[c].label; newcols[col].scale = CCP4MTZ_type_registry::scale( dat_names[col] ); assigned_paths_.push_back( // store names for user query "/" + crystals[x].crystal.crystal_name() + "/" + crystals[x].datasets[s].dataset.dataset_name() + "/" + crystals[x].datasets[s].columns[c].label + " " + crystals[x].datasets[s].columns[c].type ); } hkl_data_o.push_back( &cdata ); hkl_data_cols.push_back( newcols ); } /*! Import data from an MTZ into a CHKL_data object. If they don't already exist, then CMTZcrystal and CMTZdataset objects will be created to match the MTZ crystal and dataset information for the first MTZ column used. These new objects will be children of the parent CHKL_info object, and this CHKL_data will be moved to become a child of the CMTZdataset object. Thus, to import data into a CHKL_data, you must first create a CHKL_data anywhere below a parent HKL_info. Then call this method, and the object will be moved to a position below the HKL_info corresponding to its position in the data hierarchy in the MTZ file. The following code imports data, dataset, and crystal from an MTZ file: \code CHKL_info myhkl; // must be given cell, spacegroup, and HKL list. ... CHKL_data mydata CCP4MTZfile file = open_read("in.mtz"); file.import_chkl_data( mydata, "native/CuKa/[FP,SIGFP]" ); file.close_read(); \endcode An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually read any data, but rather marks the data to be read when the file is closed. \param target The HKL_data object into which data is to be imported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. \param path Where to put this in the data hierarchy, overriding the MTZ crystal and dataset. */ void CCP4MTZfile::import_chkl_data( Container& target, const String mtzpath, const String path ) { if ( mode != READ ) Message::message( Message_fatal( "CCP4MTZfile: no file open for read" ) ); // get this object HKL_data_base* hp = dynamic_cast(&target); if ( hp == NULL ) Message::message( Message_fatal( "CCP4MTZfile: import object not HKL_data" ) ); // and the parent hkl_info CHKL_info* chkl = target.parent_of_type_ptr(); if ( chkl == NULL ) Message::message( Message_fatal( "CCP4MTZfile: import HKL_data has no HKL_info" ) ); // now import the data MTZcrystal xtl; MTZdataset set; import_crystal ( xtl, mtzpath ); import_dataset ( set, mtzpath ); import_hkl_data( *hp, mtzpath ); Container *cxtl, *cset; // check for matching crystals String xtlname = path.notail().notail().tail(); if ( xtlname == "" ) xtlname = xtl.crystal_name(); cxtl = chkl->find_path_ptr( xtlname ); if ( cxtl == NULL ) { cxtl = new CMTZcrystal( *chkl, xtlname, xtl ); cxtl->set_destroyed_with_parent(); // (use garbage collection for this obj) } // check for matching datasets String setname = path.notail().tail(); if ( setname == "" ) setname = set.dataset_name(); cset = cxtl->find_path_ptr( setname ); if ( cset == NULL ) { cset = new CMTZdataset( *cxtl, setname, set ); cset->set_destroyed_with_parent(); // (use garbage collection for this obj) } // move the data to the new dataset String datname = path.tail(); if ( datname == "" ) datname = mtzpath.tail(); target.move( cset->path() + "/" + datname ); } /*! Export data from a CHKL_data object to an MTZ. The object must have a parent Cdataset and CMTZcrystal to provide the MTZ crystal and dataset information. The MTZ file will be checked for names matching the names of these objects, and the new MTZ columns will be added to the corresponding dataset if it exists, otherwise it will be created. An MTZ column type must be present in the MTZ_type_registry for the HKL_data type element name concerned. This routine does not actually write any data, but rather marks the data to be written when the file is closed. \param target The HKL_data object from which data is to be exported. \param mtzpath The MTZ column names, as a path. See \ref MTZpaths for details. */ void CCP4MTZfile::export_chkl_data( Container& target, const String mtzpath ) { if ( mode != WRITE && mode != APPEND ) Message::message( Message_fatal( "CCP4MTZfile: no file open for write/append" ) ); // get this object HKL_data_base* hp = dynamic_cast( &target ); if ( hp == NULL ) Message::message( Message_fatal( "CCP4MTZfile: export object not HKL_data" ) ); // get parent objects MTZdataset* dp = target.parent_of_type_ptr(); if ( dp == NULL ) Message::message( Message_fatal( "CCP4MTZfile: HKL_data has no parent MTZdataset" ) ); MTZcrystal* xp = target.parent_of_type_ptr(); if ( xp == NULL ) Message::message( Message_fatal( "CCP4MTZfile: HKL_data has no parent MTZcrystal" ) ); export_crystal( *xp, mtzpath ); export_dataset( *dp, mtzpath ); export_hkl_data( *hp, mtzpath ); } /*! Return a vector of all the columns in the MTZ file, including crystal, dataset and type information. The result is a vector of Strings. Each String contains text of the form '/CrystalName/DatasetName/ColumnName Type'. */ std::vector CCP4MTZfile::column_paths() const { std::vector result; int x, s, c; for ( x = 0; x < crystals.size(); x ++ ) for ( s = 0; s < crystals[x].datasets.size(); s ++ ) for ( c = 0; c < crystals[x].datasets[s].columns.size(); c ++ ) result.push_back( "/" + crystals[x].crystal.crystal_name() + "/" + crystals[x].datasets[s].dataset.dataset_name() + "/" + crystals[x].datasets[s].columns[c].label + " " + crystals[x].datasets[s].columns[c].type ); return result; } /*! Return a vector of all the columns in the MTZ file used for the previous call to import_hkl_data or export_hkl_data. The result is a vector of Strings. Each String contains text of the form '/CrystalName/DatasetName/ColumnName Type'. This function is commonly used to add an output column to the same crystal and dataset as a particular input column. e.g. \code String opcol = mtzfile.assigned_paths()[0].notail() + "/[FWT,PHIWT]"; \endcode */ const std::vector& CCP4MTZfile::assigned_paths() const { return assigned_paths_; } String CCP4MTZfile::title() const { return title_; } void CCP4MTZfile::set_title( const String& title ) { title_ = title; } std::vector CCP4MTZfile::history() const { return history_; } int CCP4MTZfile::num_reflections() const { return num_reflections_; } std::vector CCP4MTZfile::sort_order() const { return sort_order_; } ftype32 CCP4MTZfile::low_res_limit() const { return reslim_lo; } ftype32 CCP4MTZfile::high_res_limit() const { return reslim_hi; } int CCP4MTZfile::ccp4_spacegroup_number() const { return ccp4_spacegroup_number_; } char CCP4MTZfile::spacegroup_confidence() const { return spacegroup_confidence_; } void CCP4MTZfile::set_spacegroup_confidence(const char& spg_confidence) { spacegroup_confidence_ = spg_confidence; } void CCP4MTZfile::set_history( const std::vector& history ) { std::vector histnew; histnew.insert( histnew.end(), history.begin() , history.end() ); histnew.insert( histnew.end(), history_.begin(), history_.end() ); history_ = histnew; } void CCP4MTZfile::set_column_label_mode( CCP4MTZcolumn_label_mode mode ) { colmode = mode; } void CCP4MTZfile::set_verbose( int verbose ) { verbose_ = verbose; } /* old form for compatibility */ void CCP4MTZfile::import_hkl_data( HKL_data_base& cdata, MTZdataset& cset, MTZcrystal& cxtl, const String mtzpath ) { import_crystal ( cxtl, mtzpath ); import_dataset ( cset, mtzpath ); import_hkl_data( cdata, mtzpath ); } /* old form for compatibility */ void CCP4MTZfile::export_hkl_data( const HKL_data_base& cdata, const MTZdataset& cset, const MTZcrystal& cxtl, const String mtzpath ) { export_crystal( cxtl, mtzpath ); export_dataset( cset, mtzpath ); export_hkl_data( cdata, mtzpath ); } /*! Get the column labels from the MTZ file. \return Array of labels. */ std::vector CCP4MTZfile::column_labels() const { std::vector result; for ( int x = 0; x < crystals.size(); x++ ) for ( int s = 0; s < crystals[x].datasets.size(); s++ ) for ( int c = 0; c < crystals[x].datasets[s].columns.size(); c++ ) result.push_back( "/"+crystals[x].crystal.crystal_name()+"/"+crystals[x].datasets[s].dataset.dataset_name()+"/" +crystals[x].datasets[s].columns[c].label+" "+crystals[x].datasets[s].columns[c].type); return result; } } // namespace clipper clipper/clipper/ccp4/ccp4_mtz_io.h000644 000765 000000 00000025166 12240667750 017276 0ustar00ccbwheel000000 000000 /*! \file lib/mtz_io.h Header file for reflection data mtz importer */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_CCP4_MTZ_IO #define CLIPPER_CCP4_MTZ_IO #include "ccp4_mtz_types.h" namespace clipper { //! CCP4MTZ import/export type registry /*! This class acts as a registry of import/export data types, which provide a translation from a data element name to an MTZ column type. The registry is instantiated statically as \c mtz_type_registry and initialised with a list of built-in datatypes. */ class CCP4MTZ_type_registry { public: //! constructor: initialise the registry with some built-in types CCP4MTZ_type_registry(); //! add a new type to the registry static void add_type( const String& name, const String& type, const ftype32& scale ); //! return MTZ column type static String type( const String& name ); //! return MTZ column scale static ftype32 scale( const String& name ); //! add a new group to the registry static void add_group( const String& name, const String& type ); //! return MTZ group type static String group_type( const String& name ); private: static char names[200][12]; static char types[200][4]; static ftype32 scales[200]; static char groupnames[200][20]; static char grouptypes[200][8]; }; //! MTZ import/export parent class for clipper objects /*! This is the import/export class which can be linked to an mtz file and be used to transfer data into or out of a Clipper data structure. Note that to access the MTZ file efficiently, data reads and writes are deferred until the file is closed. \anchor MTZpaths \par MTZpaths: MTZ column specification Note that the specification of the MTZ column names is quite versatile. The MTZ crystal and dataset must be specified, although the wildcard '*' may replace a complete name. Several MTZ columns will correspond to a single datalist. This may be handled in two ways: -# A simple name. The corresponding MTZ columns will be named after the datalist name, a dot, the datalist type, a dot, and a type name for the indivudal column, i.e. /crystal/dataset/datalist.listtype.coltype This is the default Clipper naming convention for MTZ data. -# A comma separated list of MTZ column names enclosed in square brackets. This allows MTZ data from legacy applications to be accessed. \n Thus, for example, an MTZPATH of \code native/CuKa/fsigfdata \endcode expands to MTZ column names of \code fsigfdata.F_sigF.F fsigfdata.F_sigF.sigF \endcode with a crystal called \c native and a dataset called \c CuKa. An MTZPATH of \code native/CuKa/[FP,SIGFP] \endcode expands to MTZ column names of \code FP SIGFP \endcode with a crystal called \c native and a dataset called \c CuKa. \archor MTZ_iotypes \par MTZ_iotypes: Import/export types For an HKL_data object to be imported or exported, an MTZ_iotype for that datatype must exist in the MTZ_iotypes_registry. MTZ_iotypes are defined for all the built-in datatypes. If you need to store a user defined type in an MTZ file, then register that type with the MTZ_iotypes_registry. */ class CCP4MTZfile { public: enum CCP4MTZcolumn_label_mode { Default, Normal, Legacy }; //! Constructor: does nothing CCP4MTZfile(); //! Destructor: close any file that was left open ~CCP4MTZfile(); //! Open a file for read access void open_read( const String filename_in ); //! Close a file after reading void close_read(); //! Open a file for read access void open_append( const String filename_in, const String filename_out ); //! Close a file after reading void close_append(); //! Open a file for read access void open_write( const String filename_out ); //! Close a file after reading void close_write(); //! get file spacegroup const Spacegroup& spacegroup() const; //! get file cell const Cell& cell() const; //! get file resolution const Resolution& resolution() const; //! get file HKL sampling const HKL_sampling& hkl_sampling() const; //! read the reflection list from the MTZ void import_hkl_list( HKL_info& target ); //! import parameters of HKL_info object from the MTZ void import_hkl_info( HKL_info& target, const bool generate = true ); //! import crystal info from the MTZ void import_crystal( MTZcrystal& cxtl, const String mtzpath ); //! import dataset info from the MTZ void import_dataset( MTZdataset& cset, const String mtzpath ); //! mark a hkl_data for import from MTZ void import_hkl_data( HKL_data_base& cdata, const String mtzpath ); //! write the reflection list to the MTZ (along with cell, spacegroup) void export_hkl_info( const HKL_info& target ); //! export crystal info from the MTZ void export_crystal( const MTZcrystal& cxtl, const String mtzpath ); //! export dataset info from the MTZ void export_dataset( const MTZdataset& cset, const String mtzpath ); //! mark a hkl_data for export to MTZ void export_hkl_data( const HKL_data_base& cdata, const String mtzpath ); //! mark a chkl_data container for import from MTZ void import_chkl_data( Container& target, const String mtzpath, const String path = "" ); //! mark a chkl_data container for export to MTZ void export_chkl_data( Container& target, const String mtzpath ); //! return a vector of strings of the file column names/path std::vector column_paths() const; //! return a vector of strings of column names/paths just allocated const std::vector& assigned_paths() const; //! get title for MTZ file String title() const; //! set title for MTZ file void set_title( const String& title ); //! get history for MTZ file std::vector history() const; //! add to history for MTZ file void set_history( const std::vector& history ); //! return number of reflections in file int num_reflections() const; //! return sort order std::vector sort_order() const; //! return low resolution limits from file (A) ftype32 low_res_limit() const; //! return high resolution limits from file (A) ftype32 high_res_limit() const; //! CCP4 space group number int ccp4_spacegroup_number() const; //! space group confidence char spacegroup_confidence() const; //! set space group confidence void set_spacegroup_confidence(const char& spg_confidence); //! set default column label interpretation mode void set_column_label_mode( CCP4MTZcolumn_label_mode mode ); //! set header verbosity level void set_verbose( int verbose ); //! \deprecated std::vector column_labels() const; //! \deprecated void import_hkl_data( HKL_data_base& cdata, MTZdataset& cset, MTZcrystal& cxtl, const String mtzpath ); //! \deprecated void export_hkl_data( const HKL_data_base& cdata, const MTZdataset& cset, const MTZcrystal& cxtl, const String mtzpath ); // index from clipper data lists to mtz columns (by name) struct datacolinf{String label,type,source,grpname,grptype; int grpposn; }; struct datasetinf{MTZdataset dataset;std::vector columns;}; struct crystalinf{MTZcrystal crystal;std::vector datasets;}; struct hkldatacol{String path; ftype scale;}; private: enum MTZmode { NONE, READ, WRITE, APPEND }; //! mtz object String filename_in_, filename_out_; std::vector crystals; HKL_info* hkl_info_i; const HKL_info* hkl_info_o; std::vector hkl_data_i; std::vector hkl_data_o; std::vector > hkl_data_cols; std::vector assigned_paths_; //! mode MTZmode mode; CCP4MTZcolumn_label_mode colmode; int verbose_; //! File spacegroup, cell, resolution Spacegroup spacegroup_; Cell cell_; Resolution resolution_; HKL_sampling hkl_sampling_; //! title, history String title_; std::vector history_; //! Number of reflections int num_reflections_; //! Sort order std::vector sort_order_; //! resolution limits from file header ftype32 reslim_lo, reslim_hi; //! CCP4 space group number int ccp4_spacegroup_number_; //! space group confidence char spacegroup_confidence_; // generic methods bool match_path( const String& path, int& x, int& s, int& c ); }; } // namespace clipper #endif clipper/clipper/ccp4/ccp4_mtz_types.cpp000644 000765 000000 00000005431 11766652736 020371 0ustar00ccbwheel000000 000000 /* mtz_types.cpp: ccp4 data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "ccp4_mtz_types.h" namespace clipper { MTZcrystal::MTZcrystal( const String& xname, const String& pname, const Cell& cell ) : Cell( cell ) { xname_ = xname; pname_ = pname; } const String& MTZcrystal::crystal_name() const { return xname_; } const String& MTZcrystal::project_name() const { return pname_; } MTZdataset::MTZdataset( const String& dname, const ftype& wavel ) { dname_ = dname; wavel_ = wavel; } const String& MTZdataset::dataset_name() const { return dname_; } const ftype& MTZdataset::wavelength() const { return wavel_; } } // namespace clipper clipper/clipper/ccp4/ccp4_mtz_types.h000644 000765 000000 00000010133 11766652736 020031 0ustar00ccbwheel000000 000000 /*! \file lib/mtz_types.h Header file for CCP4 data types for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MTZ_TYPES #define CLIPPER_MTZ_TYPES #include "../core/container_hkl.h" namespace clipper { //! CCP4 crystal object class MTZcrystal : public Cell { public: //! null constructor MTZcrystal() {} //! constructor: takes crystal+project name and cell MTZcrystal( const String& xname, const String& pname, const Cell& cell ); //! get crystal name const String& crystal_name() const; //! get project name const String& project_name() const; protected: String xname_, pname_; }; //! CCP4 dataset object class MTZdataset { public: //! null constructor MTZdataset() {} //! constructor: takes wavelength MTZdataset( const String& dname, const ftype& wavel ); //! get dataset name const String& dataset_name() const; //! get wavelength const ftype& wavelength() const; protected: String dname_; ftype wavel_; }; //! CMTZcrystal identifier /*! CMTZcrystal: This has a name and a cell. It overrides the base cell for any HKL_datas below it, and mirrors the mtz++ crystal element. */ class CMTZcrystal : public Container, public MTZcrystal { public: //! null constructor CMTZcrystal() {} //! constructor: from MTZcrystal CMTZcrystal( Container& parent, const String& name, const MTZcrystal& xtl ) : Container( parent, name ), MTZcrystal( xtl ) {} }; //! CMTZdataset identifier /*! CMTZdataset: This has a name and a wavelength. It gives the wavelength for any HKL_datas below it, and mirrors the mtz++ dataset element. */ class CMTZdataset : public Container, public MTZdataset { public: //! null constructor CMTZdataset() {} //! constructor: from MTZdataset CMTZdataset( Container& parent, const String& name, const MTZdataset& set ) : Container( parent, name ), MTZdataset( set ) {} }; } // namespace clipper #endif clipper/clipper/ccp4/ccp4_utils.cpp000644 000765 000000 00000011764 11766652736 017501 0ustar00ccbwheel000000 000000 /* mtz_utils.cpp: ccp4 utils for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #include "ccp4_utils.h" #include #include #include CCP4CommandInput::CCP4CommandInput( int argc, char** argv, bool echo ) { for ( int arg = 0; arg < argc; arg++ ) { std::string thisarg( argv[arg] ); if ( thisarg.length() > 2 ) if ( thisarg[0] == '-' && thisarg[1] == '-' ) thisarg = thisarg.substr(1); if ( thisarg == "-stdin" ) { std::string line; while ( !std::getline(std::cin,line).eof() ) if ( line.length() > 0 ) if ( line[0] != '#' ) { int i = line.find_first_not_of( " \t" ); if ( i != std::string::npos ) { line = line.substr( i ); i = line.find_first_of( " \t" ); std::string word = line.substr( 0, i ); if ( word[0] != '-' ) word = "-" + word; push_back( word ); if ( i != std::string::npos ) { line = line.substr( i ); i = line.find_first_not_of( " \t" ); if ( i != std::string::npos ) { line = line.substr( i ); i = line.find_last_not_of( " \t" ); push_back( line.substr( 0, i+1 ) ); } } } } } else { push_back( thisarg ); } } if ( echo ) { // echo output for ( int i = 1; i < size(); i++ ) { char c1 = ' ', c2 = ' '; // spot keywords vs negative numbers if ( (*this)[i].length() > 0 ) c1 = (*this)[i][0]; if ( (*this)[i].length() > 1 ) c2 = (*this)[i][1]; if ( c1 == '-' && ( c2 < '0' || c2 > '9' ) ) std::cout << std::endl << (*this)[i].substr(1); // keywords on newline else std::cout << " \t" << (*this)[i]; // args on sameline } std::cout << std::endl; } } CCP4Program::CCP4Program( const char* name, const char* vers, const char* rcsdate ) { name_ = name; html = ( getenv( "CCP_SUPPRESS_HTML" ) == NULL ); summ = ( getenv( "CCP_SUPPRESS_SUMMARY" ) == NULL ); CCP4::ccp4ProgramName( (char*)name ); CCP4::ccp4_prog_vers( (char*)vers ); CCP4::ccp4RCSDate( (char*)rcsdate ); summary_beg(); if ( html ) std::cout << " " << std::endl << "
    " << std::endl << "
    " << std::endl;
  CCP4::ccp4_banner();
  summary_end();
  CCP4::ccp4ProgramTime(1);
}


CCP4Program::~CCP4Program()
{
  std::cout << std::endl;
  summary_beg();
  std::cout << name_ << ": " << msg_ << std::endl;
  CCP4::ccp4ProgramTime(0);
  if ( html ) std::cout << "
    " << std::endl << "" << std::endl; summary_end(); } void CCP4Program::summary_beg() const { if ( summ ) { if ( html ) std::cout << "" << std::endl; else std::cout << "" << std::endl; } } void CCP4Program::summary_end() const { if ( summ ) { if ( html ) std::cout << "" << std::endl; else std::cout << "" << std::endl; } } clipper/clipper/ccp4/ccp4_utils.h000644 000765 000000 00000005760 11766652736 017145 0ustar00ccbwheel000000 000000 /*! \file ccp4_utils.h Header file for CCP4 utilities for the clipper libraries */ //C Copyright (C) 2000-2006 Kevin Cowtan and University of York //L //L This library is free software and is distributed under the terms //L and conditions of version 2.1 of the GNU Lesser General Public //L Licence (LGPL) with the following additional clause: //L //L `You may also combine or link a "work that uses the Library" to //L produce a work containing portions of the Library, and distribute //L that work under terms of your choice, provided that you give //L prominent notice with each copy of the work that the specified //L version of the Library is used in it, and that you include or //L provide public access to the complete corresponding //L machine-readable source code for the Library including whatever //L changes were used in the work. (i.e. If you make changes to the //L Library you must distribute those, but you do not need to //L distribute source or object code to those portions of the work //L not covered by this licence.)' //L //L Note that this clause grants an additional right and does not impose //L any additional restriction, and so does not affect compatibility //L with the GNU General Public Licence (GPL). If you wish to negotiate //L other terms, please contact the maintainer. //L //L You can redistribute it and/or modify the library under the terms of //L the GNU Lesser General Public License as published by the Free Software //L Foundation; either version 2.1 of the License, or (at your option) any //L later version. //L //L This library is distributed in the hope that it will be useful, but //L WITHOUT ANY WARRANTY; without even the implied warranty of //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU //L Lesser General Public License for more details. //L //L You should have received a copy of the CCP4 licence and/or GNU //L Lesser General Public License along with this library; if not, write //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. //L The GNU Lesser General Public can also be obtained by writing to the //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, //L MA 02111-1307 USA #ifndef CLIPPER_MTZ_UTILS #define CLIPPER_MTZ_UTILS #include #include //! Mini-parser for command line input /*! This class removes any escape characters from the command-line, and if a -stdin option is present reads standard input and adds the result to the argument list. */ class CCP4CommandInput : public std::vector { public: CCP4CommandInput( int argc, char** argv, bool echo = false ); }; //! class for program start and end class CCP4Program { public: CCP4Program( const char* name, const char* vers, const char* rcsdate ); ~CCP4Program(); void summary_beg() const; void summary_end() const; void set_termination_message( std::string msg ) { msg_ = msg; } private: bool html, summ; std::string name_, msg_; }; #endif clipper/build-aux/ar-lib000755 000765 000000 00000013302 12506727731 015400 0ustar00ccbwheel000000 000000 #! /bin/sh # Wrapper for Microsoft lib.exe me=ar-lib scriptversion=2012-03-01.08; # UTC # Copyright (C) 2010-2013 Free Software Foundation, Inc. # Written by Peter Rosin . # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # This file is maintained in Automake, please report # bugs to or send patches to # . # func_error message func_error () { echo "$me: $1" 1>&2 exit 1 } file_conv= # func_file_conv build_file # Convert a $build file to $host form and store it in $file # Currently only supports Windows hosts. func_file_conv () { file=$1 case $file in / | /[!/]*) # absolute file, and not a UNC file if test -z "$file_conv"; then # lazily determine how to convert abs files case `uname -s` in MINGW*) file_conv=mingw ;; CYGWIN*) file_conv=cygwin ;; *) file_conv=wine ;; esac fi case $file_conv in mingw) file=`cmd //C echo "$file " | sed -e 's/"\(.*\) " *$/\1/'` ;; cygwin) file=`cygpath -m "$file" || echo "$file"` ;; wine) file=`winepath -w "$file" || echo "$file"` ;; esac ;; esac } # func_at_file at_file operation archive # Iterate over all members in AT_FILE performing OPERATION on ARCHIVE # for each of them. # When interpreting the content of the @FILE, do NOT use func_file_conv, # since the user would need to supply preconverted file names to # binutils ar, at least for MinGW. func_at_file () { operation=$2 archive=$3 at_file_contents=`cat "$1"` eval set x "$at_file_contents" shift for member do $AR -NOLOGO $operation:"$member" "$archive" || exit $? done } case $1 in '') func_error "no command. 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We still # use `HOST_CC' if defined, but it is deprecated. # Portable tmp directory creation inspired by the Autoconf team. set_cc_for_build=' trap "exitcode=\$?; (rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null) && exit \$exitcode" 0 ; trap "rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null; exit 1" 1 2 13 15 ; : ${TMPDIR=/tmp} ; { tmp=`(umask 077 && mktemp -d "$TMPDIR/cgXXXXXX") 2>/dev/null` && test -n "$tmp" && test -d "$tmp" ; } || { test -n "$RANDOM" && tmp=$TMPDIR/cg$$-$RANDOM && (umask 077 && mkdir $tmp) ; } || { tmp=$TMPDIR/cg-$$ && (umask 077 && mkdir $tmp) && echo "Warning: creating insecure temp directory" >&2 ; } || { echo "$me: cannot create a temporary directory in $TMPDIR" >&2 ; exit 1 ; } ; dummy=$tmp/dummy ; tmpfiles="$dummy.c $dummy.o $dummy.rel $dummy" ; case $CC_FOR_BUILD,$HOST_CC,$CC in ,,) echo "int x;" > $dummy.c ; for c in cc gcc c89 c99 ; do if ($c -c -o $dummy.o $dummy.c) >/dev/null 2>&1 ; then CC_FOR_BUILD="$c"; break ; fi ; done ; if test x"$CC_FOR_BUILD" = x ; then CC_FOR_BUILD=no_compiler_found ; fi ;; ,,*) CC_FOR_BUILD=$CC ;; ,*,*) CC_FOR_BUILD=$HOST_CC ;; esac ; set_cc_for_build= ;' # This is needed to find uname on a Pyramid OSx when run in the BSD universe. # (ghazi@noc.rutgers.edu 1994-08-24) if (test -f /.attbin/uname) >/dev/null 2>&1 ; then PATH=$PATH:/.attbin ; export PATH fi UNAME_MACHINE=`(uname -m) 2>/dev/null` || UNAME_MACHINE=unknown UNAME_RELEASE=`(uname -r) 2>/dev/null` || UNAME_RELEASE=unknown UNAME_SYSTEM=`(uname -s) 2>/dev/null` || UNAME_SYSTEM=unknown UNAME_VERSION=`(uname -v) 2>/dev/null` || UNAME_VERSION=unknown case "${UNAME_SYSTEM}" in Linux|GNU|GNU/*) # If the system lacks a compiler, then just pick glibc. # We could probably try harder. LIBC=gnu eval $set_cc_for_build cat <<-EOF > $dummy.c #include #if defined(__UCLIBC__) LIBC=uclibc #elif defined(__dietlibc__) LIBC=dietlibc #else LIBC=gnu #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^LIBC'` ;; esac case "${UNAME_MACHINE}" in i?86) test -z "$VENDOR" && VENDOR=pc ;; *) test -z "$VENDOR" && VENDOR=unknown ;; esac test -f /etc/SuSE-release -o -f /.buildenv && VENDOR=suse # Note: order is significant - the case branches are not exclusive. case "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" in *:NetBSD:*:*) # NetBSD (nbsd) targets should (where applicable) match one or # more of the tuples: *-*-netbsdelf*, *-*-netbsdaout*, # *-*-netbsdecoff* and *-*-netbsd*. For targets that recently # switched to ELF, *-*-netbsd* would select the old # object file format. This provides both forward # compatibility and a consistent mechanism for selecting the # object file format. # # Note: NetBSD doesn't particularly care about the vendor # portion of the name. We always set it to "unknown". sysctl="sysctl -n hw.machine_arch" UNAME_MACHINE_ARCH=`(/sbin/$sysctl 2>/dev/null || \ /usr/sbin/$sysctl 2>/dev/null || echo unknown)` case "${UNAME_MACHINE_ARCH}" in armeb) machine=armeb-unknown ;; arm*) machine=arm-unknown ;; sh3el) machine=shl-unknown ;; sh3eb) machine=sh-unknown ;; sh5el) machine=sh5le-unknown ;; *) machine=${UNAME_MACHINE_ARCH}-unknown ;; esac # The Operating System including object format, if it has switched # to ELF recently, or will in the future. case "${UNAME_MACHINE_ARCH}" in arm*|i386|m68k|ns32k|sh3*|sparc|vax) eval $set_cc_for_build if echo __ELF__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ELF__ then # Once all utilities can be ECOFF (netbsdecoff) or a.out (netbsdaout). # Return netbsd for either. 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However, they do not need # kernel version information, so it can be replaced with a # suitable tag, in the style of linux-gnu. case "${UNAME_VERSION}" in Debian*) release='-gnu' ;; *) release=`echo ${UNAME_RELEASE}|sed -e 's/[-_].*/\./'` ;; esac # Since CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM: # contains redundant information, the shorter form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM is used. echo "${machine}-${os}${release}" exit ;; *:Bitrig:*:*) UNAME_MACHINE_ARCH=`arch | sed 's/Bitrig.//'` echo ${UNAME_MACHINE_ARCH}-${VENDOR}-bitrig${UNAME_RELEASE} exit ;; *:OpenBSD:*:*) UNAME_MACHINE_ARCH=`arch | sed 's/OpenBSD.//'` echo ${UNAME_MACHINE_ARCH}-${VENDOR}-openbsd${UNAME_RELEASE} exit ;; *:ekkoBSD:*:*) echo ${UNAME_MACHINE}-${VENDOR}-ekkobsd${UNAME_RELEASE} exit ;; *:SolidBSD:*:*) echo ${UNAME_MACHINE}-${VENDOR}-solidbsd${UNAME_RELEASE} exit ;; macppc:MirBSD:*:*) echo powerpc-${VENDOR}-mirbsd${UNAME_RELEASE} exit ;; *:MirBSD:*:*) echo ${UNAME_MACHINE}-${VENDOR}-mirbsd${UNAME_RELEASE} exit ;; alpha:OSF1:*:*) case $UNAME_RELEASE in *4.0) UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $3}'` ;; *5.*) UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $4}'` ;; esac # According to Compaq, /usr/sbin/psrinfo has been available on # OSF/1 and Tru64 systems produced since 1995. I hope that # covers most systems running today. This code pipes the CPU # types through head -n 1, so we only detect the type of CPU 0. ALPHA_CPU_TYPE=`/usr/sbin/psrinfo -v | sed -n -e 's/^ The alpha \(.*\) processor.*$/\1/p' | head -n 1` case "$ALPHA_CPU_TYPE" in "EV4 (21064)") UNAME_MACHINE="alpha" ;; "EV4.5 (21064)") UNAME_MACHINE="alpha" ;; "LCA4 (21066/21068)") UNAME_MACHINE="alpha" ;; "EV5 (21164)") UNAME_MACHINE="alphaev5" ;; "EV5.6 (21164A)") UNAME_MACHINE="alphaev56" ;; "EV5.6 (21164PC)") UNAME_MACHINE="alphapca56" ;; "EV5.7 (21164PC)") UNAME_MACHINE="alphapca57" ;; "EV6 (21264)") UNAME_MACHINE="alphaev6" ;; "EV6.7 (21264A)") UNAME_MACHINE="alphaev67" ;; "EV6.8CB (21264C)") UNAME_MACHINE="alphaev68" ;; "EV6.8AL (21264B)") UNAME_MACHINE="alphaev68" ;; "EV6.8CX (21264D)") UNAME_MACHINE="alphaev68" ;; "EV6.9A (21264/EV69A)") UNAME_MACHINE="alphaev69" ;; "EV7 (21364)") UNAME_MACHINE="alphaev7" ;; "EV7.9 (21364A)") UNAME_MACHINE="alphaev79" ;; esac # A Pn.n version is a patched version. # A Vn.n version is a released version. # A Tn.n version is a released field test version. # A Xn.n version is an unreleased experimental baselevel. # 1.2 uses "1.2" for uname -r. echo ${UNAME_MACHINE}-dec-osf`echo ${UNAME_RELEASE} | sed -e 's/^[PVTX]//' | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` # Reset EXIT trap before exiting to avoid spurious non-zero exit code. exitcode=$? trap '' 0 exit $exitcode ;; Alpha\ *:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # Should we change UNAME_MACHINE based on the output of uname instead # of the specific Alpha model? echo alpha-pc-interix exit ;; 21064:Windows_NT:50:3) echo alpha-dec-winnt3.5 exit ;; Amiga*:UNIX_System_V:4.0:*) echo m68k-${VENDOR}-sysv4 exit ;; *:[Aa]miga[Oo][Ss]:*:*) echo ${UNAME_MACHINE}-${VENDOR}-amigaos exit ;; *:[Mm]orph[Oo][Ss]:*:*) echo ${UNAME_MACHINE}-${VENDOR}-morphos exit ;; *:OS/390:*:*) echo i370-ibm-openedition exit ;; *:z/VM:*:*) echo s390-ibm-zvmoe exit ;; *:OS400:*:*) echo powerpc-ibm-os400 exit ;; arm:RISC*:1.[012]*:*|arm:riscix:1.[012]*:*) echo arm-acorn-riscix${UNAME_RELEASE} exit ;; arm*:riscos:*:*|arm*:RISCOS:*:*) echo arm-${VENDOR}-riscos exit ;; SR2?01:HI-UX/MPP:*:* | SR8000:HI-UX/MPP:*:*) echo hppa1.1-hitachi-hiuxmpp exit ;; Pyramid*:OSx*:*:* | MIS*:OSx*:*:* | MIS*:SMP_DC-OSx*:*:*) # akee@wpdis03.wpafb.af.mil (Earle F. Ake) contributed MIS and NILE. if test "`(/bin/universe) 2>/dev/null`" = att ; then echo pyramid-pyramid-sysv3 else echo pyramid-pyramid-bsd fi exit ;; NILE*:*:*:dcosx) echo pyramid-pyramid-svr4 exit ;; DRS?6000:unix:4.0:6*) echo sparc-icl-nx6 exit ;; DRS?6000:UNIX_SV:4.2*:7* | DRS?6000:isis:4.2*:7*) case `/usr/bin/uname -p` in sparc) echo sparc-icl-nx7; exit ;; esac ;; s390x:SunOS:*:*) echo ${UNAME_MACHINE}-ibm-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4H:SunOS:5.*:*) echo sparc-hal-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:5.*:* | tadpole*:SunOS:5.*:*) echo sparc-sun-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; i86pc:AuroraUX:5.*:* | i86xen:AuroraUX:5.*:*) echo i386-pc-auroraux${UNAME_RELEASE} exit ;; i86pc:SunOS:5.*:* | i86xen:SunOS:5.*:*) eval $set_cc_for_build SUN_ARCH="i386" # If there is a compiler, see if it is configured for 64-bit objects. # Note that the Sun cc does not turn __LP64__ into 1 like gcc does. # This test works for both compilers. if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __amd64'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then SUN_ARCH="x86_64" fi fi echo ${SUN_ARCH}-pc-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:6*:*) # According to config.sub, this is the proper way to canonicalize # SunOS6. Hard to guess exactly what SunOS6 will be like, but # it's likely to be more like Solaris than SunOS4. echo sparc-sun-solaris3`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:*:*) case "`/usr/bin/arch -k`" in Series*|S4*) UNAME_RELEASE=`uname -v` ;; esac # Japanese Language versions have a version number like `4.1.3-JL'. echo sparc-sun-sunos`echo ${UNAME_RELEASE}|sed -e 's/-/_/'` exit ;; sun3*:SunOS:*:*) echo m68k-sun-sunos${UNAME_RELEASE} exit ;; sun*:*:4.2BSD:*) UNAME_RELEASE=`(sed 1q /etc/motd | awk '{print substr($5,1,3)}') 2>/dev/null` test "x${UNAME_RELEASE}" = "x" && UNAME_RELEASE=3 case "`/bin/arch`" in sun3) echo m68k-sun-sunos${UNAME_RELEASE} ;; sun4) echo sparc-sun-sunos${UNAME_RELEASE} ;; esac exit ;; aushp:SunOS:*:*) echo sparc-auspex-sunos${UNAME_RELEASE} exit ;; # The situation for MiNT is a little confusing. The machine name # can be virtually everything (everything which is not # "atarist" or "atariste" at least should have a processor # > m68000). The system name ranges from "MiNT" over "FreeMiNT" # to the lowercase version "mint" (or "freemint"). Finally # the system name "TOS" denotes a system which is actually not # MiNT. But MiNT is downward compatible to TOS, so this should # be no problem. atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; *falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*) echo m68k-milan-mint${UNAME_RELEASE} exit ;; hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*) echo m68k-hades-mint${UNAME_RELEASE} exit ;; *:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*) echo m68k-${VENDOR}-mint${UNAME_RELEASE} exit ;; m68k:machten:*:*) echo m68k-apple-machten${UNAME_RELEASE} exit ;; powerpc:machten:*:*) echo powerpc-apple-machten${UNAME_RELEASE} exit ;; RISC*:Mach:*:*) echo mips-dec-mach_bsd4.3 exit ;; RISC*:ULTRIX:*:*) echo mips-dec-ultrix${UNAME_RELEASE} exit ;; VAX*:ULTRIX*:*:*) echo vax-dec-ultrix${UNAME_RELEASE} exit ;; 2020:CLIX:*:* | 2430:CLIX:*:*) echo clipper-intergraph-clix${UNAME_RELEASE} exit ;; mips:*:*:UMIPS | mips:*:*:RISCos) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __cplusplus #include /* for printf() prototype */ int main (int argc, char *argv[]) { #else int main (argc, argv) int argc; char *argv[]; { #endif #if defined (host_mips) && defined (MIPSEB) #if defined (SYSTYPE_SYSV) printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_SVR4) printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD) printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0); #endif #endif exit (-1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` && SYSTEM_NAME=`$dummy $dummyarg` && { echo "$SYSTEM_NAME"; exit; } echo mips-mips-riscos${UNAME_RELEASE} exit ;; Motorola:PowerMAX_OS:*:*) echo powerpc-motorola-powermax exit ;; Motorola:*:4.3:PL8-*) echo powerpc-harris-powermax exit ;; Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*) echo powerpc-harris-powermax exit ;; Night_Hawk:Power_UNIX:*:*) echo powerpc-harris-powerunix exit ;; m88k:CX/UX:7*:*) echo m88k-harris-cxux7 exit ;; m88k:*:4*:R4*) echo m88k-motorola-sysv4 exit ;; m88k:*:3*:R3*) echo m88k-motorola-sysv3 exit ;; AViiON:dgux:*:*) # DG/UX returns AViiON for all architectures UNAME_PROCESSOR=`/usr/bin/uname -p` if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ] then if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \ [ ${TARGET_BINARY_INTERFACE}x = x ] then echo m88k-dg-dgux${UNAME_RELEASE} else echo m88k-dg-dguxbcs${UNAME_RELEASE} fi else echo i586-dg-dgux${UNAME_RELEASE} fi exit ;; M88*:DolphinOS:*:*) # DolphinOS (SVR3) echo m88k-dolphin-sysv3 exit ;; M88*:*:R3*:*) # Delta 88k system running SVR3 echo m88k-motorola-sysv3 exit ;; XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3) echo m88k-tektronix-sysv3 exit ;; Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD) echo m68k-tektronix-bsd exit ;; *:IRIX*:*:*) echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'` exit ;; ????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX. echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id exit ;; # Note that: echo "'`uname -s`'" gives 'AIX ' i*86:AIX:*:*) echo i386-ibm-aix exit ;; ia64:AIX:*:*) if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${UNAME_MACHINE}-ibm-aix${IBM_REV} exit ;; *:AIX:2:3) if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include main() { if (!__power_pc()) exit(1); puts("powerpc-ibm-aix3.2.5"); exit(0); } EOF if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` then echo "$SYSTEM_NAME" else echo rs6000-ibm-aix3.2.5 fi elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then echo rs6000-ibm-aix3.2.4 else echo rs6000-ibm-aix3.2 fi exit ;; *:AIX:*:[4567]) IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'` if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then IBM_ARCH=rs6000 else IBM_ARCH=powerpc fi if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${IBM_ARCH}-ibm-aix${IBM_REV} exit ;; *:AIX:*:*) echo rs6000-ibm-aix exit ;; ibmrt:4.4BSD:*|romp-ibm:BSD:*) echo romp-ibm-bsd4.4 exit ;; ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to exit ;; # report: romp-ibm BSD 4.3 *:BOSX:*:*) echo rs6000-bull-bosx exit ;; DPX/2?00:B.O.S.:*:*) echo m68k-bull-sysv3 exit ;; 9000/[34]??:4.3bsd:1.*:*) echo m68k-hp-bsd exit ;; hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*) echo m68k-hp-bsd4.4 exit ;; 9000/[34678]??:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` case "${UNAME_MACHINE}" in 9000/31? ) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-${VENDOR}-osf1mk else echo ${UNAME_MACHINE}-${VENDOR}-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-${VENDOR}-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-${VENDOR}-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) UNAME_PROCESSOR=`/usr/bin/uname -p` case ${UNAME_PROCESSOR} in amd64) echo x86_64-${VENDOR}-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_PROCESSOR}-${VENDOR}-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW64*:*) echo ${UNAME_MACHINE}-pc-mingw64 exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; i*:MSYS*:*) echo ${UNAME_MACHINE}-pc-msys exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-${VENDOR}-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-${VENDOR}-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. Should we # UNAME_MACHINE based on the output of uname instead of i386? echo i586-pc-interix exit ;; i*:UWIN*:*) echo ${UNAME_MACHINE}-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-${VENDOR}-cygwin exit ;; p*:CYGWIN*:*) echo powerpcle-${VENDOR}-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-${VENDOR}-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; *:GNU:*:*) # the GNU system echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-${VENDOR}-${LIBC}`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'` exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo ${UNAME_MACHINE}-${VENDOR}-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-${LIBC} exit ;; i*86:Minix:*:*) echo ${UNAME_MACHINE}-pc-minix exit ;; aarch64:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; aarch64_be:Linux:*:*) UNAME_MACHINE=aarch64_be echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="gnulibc1" ; fi echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; arc:Linux:*:* | arceb:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} else if echo __ARM_PCS_VFP | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_PCS_VFP then echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC}eabi else echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC}eabihf fi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; cris:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; crisv32:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; frv:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; hexagon:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; i*86:Linux:*:*) echo ${UNAME_MACHINE}-pc-linux-${LIBC} exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-${VENDOR}-linux-${LIBC}"; exit; } ;; or1k:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; or32:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; padre:Linux:*:*) echo sparc-${VENDOR}-linux-${LIBC} exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-${VENDOR}-linux-${LIBC} exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-${VENDOR}-linux-${LIBC} ;; PA8*) echo hppa2.0-${VENDOR}-linux-${LIBC} ;; *) echo hppa-${VENDOR}-linux-${LIBC} ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-${VENDOR}-linux-${LIBC} exit ;; ppc:Linux:*:*) echo powerpc-${VENDOR}-linux-${LIBC} exit ;; ppc64le:Linux:*:*) echo powerpc64le-${VENDOR}-linux-${LIBC} exit ;; ppcle:Linux:*:*) echo powerpcle-${VENDOR}-linux-${LIBC} exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux-${LIBC} exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; tile*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-${LIBC} exit ;; x86_64:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-${VENDOR}-linux-${LIBC} exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-${VENDOR}-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-${VENDOR}-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-${VENODR}-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-${VENDOR}-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configury will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-${VENODR}-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-${VENDOR}-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-${VENDOR}-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-${VENDOR}-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-${VENDOR}-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-${VENDOR}-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; x86_64:Haiku:*:*) echo x86_64-${VENDOR}-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown eval $set_cc_for_build if test "$UNAME_PROCESSOR" = unknown ; then UNAME_PROCESSOR=powerpc fi if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then case $UNAME_PROCESSOR in i386) UNAME_PROCESSOR=x86_64 ;; powerpc) UNAME_PROCESSOR=powerpc64 ;; esac fi fi echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NEO-?:NONSTOP_KERNEL:*:*) echo neo-tandem-nsk${UNAME_RELEASE} exit ;; NSE-*:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-${VENDOR}-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-${VENDOR}-tops10 exit ;; *:TENEX:*:*) echo pdp10-${VENDOR}-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-${VENDOR}-tops20 exit ;; *:ITS:*:*) echo pdp10-${VENDOR}-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-${VENDOR}-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; x86_64:VMkernel:*:*) echo ${UNAME_MACHINE}-${VENDOR}-esx exit ;; esac eval $set_cc_for_build cat >$dummy.c < # include #endif main () { #if defined (sony) #if defined (MIPSEB) /* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed, I don't know.... */ printf ("mips-sony-bsd\n"); exit (0); #else #include printf ("m68k-sony-newsos%s\n", #ifdef NEWSOS4 "4" #else "" #endif ); exit (0); #endif #endif #if defined (__arm) && defined (__acorn) && defined (__unix) printf ("arm-acorn-riscix\n"); exit (0); #endif #if defined (hp300) && !defined (hpux) printf ("m68k-hp-bsd\n"); exit (0); #endif #if defined (NeXT) #if !defined (__ARCHITECTURE__) #define __ARCHITECTURE__ "m68k" #endif int version; version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`; if (version < 4) printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version); else printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version); exit (0); #endif #if defined (MULTIMAX) || defined (n16) #if defined (UMAXV) printf ("ns32k-encore-sysv\n"); exit (0); #else #if defined (CMU) printf ("ns32k-encore-mach\n"); exit (0); #else printf ("ns32k-encore-bsd\n"); exit (0); #endif #endif #endif #if defined (__386BSD__) printf ("i386-pc-bsd\n"); exit (0); #endif #if defined (sequent) #if defined (i386) printf ("i386-sequent-dynix\n"); exit (0); #endif #if defined (ns32000) printf ("ns32k-sequent-dynix\n"); exit (0); #endif #endif #if defined (_SEQUENT_) struct utsname un; uname(&un); if (strncmp(un.version, "V2", 2) == 0) { printf ("i386-sequent-ptx2\n"); exit (0); } if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */ printf ("i386-sequent-ptx1\n"); exit (0); } printf ("i386-sequent-ptx\n"); exit (0); #endif #if defined (vax) # if !defined (ultrix) # include # if defined (BSD) # if BSD == 43 printf ("vax-dec-bsd4.3\n"); exit (0); # else # if BSD == 199006 printf ("vax-dec-bsd4.3reno\n"); exit (0); # else printf ("vax-dec-bsd\n"); exit (0); # endif # endif # else printf ("vax-dec-bsd\n"); exit (0); # endif # else printf ("vax-dec-ultrix\n"); exit (0); # endif #endif #if defined (alliant) && defined (i860) printf ("i860-alliant-bsd\n"); exit (0); #endif exit (1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } # Apollos put the system type in the environment. test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; } # Convex versions that predate uname can use getsysinfo(1) if [ -x /usr/convex/getsysinfo ] then case `getsysinfo -f cpu_type` in c1*) echo c1-convex-bsd exit ;; c2*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; c34*) echo c34-convex-bsd exit ;; c38*) echo c38-convex-bsd exit ;; c4*) echo c4-convex-bsd exit ;; esac fi cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: clipper/build-aux/config.sub000755 000765 000000 00000105301 12506727731 016270 0ustar00ccbwheel000000 000000 #! /bin/sh # Configuration validation subroutine script. # Copyright 1992-2013 Free Software Foundation, Inc. timestamp='2013-04-24' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see . # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that # program. This Exception is an additional permission under section 7 # of the GNU General Public License, version 3 ("GPLv3"). # Please send patches with a ChangeLog entry to config-patches@gnu.org. # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS $0 [OPTION] ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright 1992-2013 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" exit 1 ;; *local*) # First pass through any local machine types. echo $1 exit ;; * ) break ;; esac done case $# in 0) echo "$me: missing argument$help" >&2 exit 1;; 1) ;; *) echo "$me: too many arguments$help" >&2 exit 1;; esac # Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any). # Here we must recognize all the valid KERNEL-OS combinations. maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'` case $maybe_os in nto-qnx* | linux-gnu* | linux-android* | linux-dietlibc | linux-newlib* | \ linux-musl* | linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \ knetbsd*-gnu* | netbsd*-gnu* | \ kopensolaris*-gnu* | \ storm-chaos* | os2-emx* | rtmk-nova*) os=-$maybe_os basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'` ;; android-linux) os=-linux-android basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'`-unknown ;; *) basic_machine=`echo $1 | sed 's/-[^-]*$//'` if [ $basic_machine != $1 ] then os=`echo $1 | sed 's/.*-/-/'` else os=; fi ;; esac ### Let's recognize common machines as not being operating systems so ### that things like config.sub decstation-3100 work. We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray | -microblaze*) os= basic_machine=$1 ;; -bluegene*) os=-cnk ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*178) os=-lynxos178 ;; -lynx*5) os=-lynxos5 ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | aarch64 | aarch64_be \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arceb \ | arm | arm[bl]e | arme[lb] | armv[2-8] | armv[3-8][lb] | armv7[arm] \ | avr | avr32 \ | be32 | be64 \ | bfin \ | c4x | clipper \ | d10v | d30v | dlx | dsp16xx \ | epiphany \ | fido | fr30 | frv \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | hexagon \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | le32 | le64 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | microblazeel | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipsr5900 | mipsr5900el \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nds32 | nds32le | nds32be \ | nios | nios2 | nios2eb | nios2el \ | ns16k | ns32k \ | open8 \ | or1k | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle \ | pyramid \ | rl78 | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu \ | tahoe | tic4x | tic54x | tic55x | tic6x | tic80 | tron \ | ubicom32 \ | v850 | v850e | v850e1 | v850e2 | v850es | v850e2v3 \ | we32k \ | x86 | xc16x | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; c54x) basic_machine=tic54x-unknown ;; c55x) basic_machine=tic55x-unknown ;; c6x) basic_machine=tic6x-unknown ;; m6811 | m68hc11 | m6812 | m68hc12 | m68hcs12x | picochip) basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; strongarm | thumb | xscale) basic_machine=arm-unknown ;; xgate) basic_machine=$basic_machine-unknown os=-none ;; xscaleeb) basic_machine=armeb-unknown ;; xscaleel) basic_machine=armel-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | aarch64-* | aarch64_be-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* | arceb-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | be32-* | be64-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* \ | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | hexagon-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | le32-* | le64-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* \ | microblaze-* | microblazeel-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipsr5900-* | mipsr5900el-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nds32-* | nds32le-* | nds32be-* \ | nios-* | nios2-* | nios2eb-* | nios2el-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | open8-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* \ | pyramid-* \ | rl78-* | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | sv1-* | sx?-* \ | tahoe-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tile*-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | v850e1-* | v850es-* | v850e2-* | v850e2v3-* \ | vax-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c54x-*) basic_machine=tic54x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c55x-*) basic_machine=tic55x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c6x-*) basic_machine=tic6x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16 | cr16-*) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; 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See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by 'PROGRAMS ARGS'. object Object file output by 'PROGRAMS ARGS'. DEPDIR directory where to store dependencies. depfile Dependency file to output. tmpdepfile Temporary file to use when outputting dependencies. libtool Whether libtool is used (yes/no). Report bugs to . EOF exit $? ;; -v | --v*) echo "depcomp $scriptversion" exit $? ;; esac # Get the directory component of the given path, and save it in the # global variables '$dir'. Note that this directory component will # be either empty or ending with a '/' character. This is deliberate. set_dir_from () { case $1 in */*) dir=`echo "$1" | sed -e 's|/[^/]*$|/|'`;; *) dir=;; esac } # Get the suffix-stripped basename of the given path, and save it the # global variable '$base'. set_base_from () { base=`echo "$1" | sed -e 's|^.*/||' -e 's/\.[^.]*$//'` } # If no dependency file was actually created by the compiler invocation, # we still have to create a dummy depfile, to avoid errors with the # Makefile "include basename.Plo" scheme. make_dummy_depfile () { echo "#dummy" > "$depfile" } # Factor out some common post-processing of the generated depfile. # Requires the auxiliary global variable '$tmpdepfile' to be set. aix_post_process_depfile () { # If the compiler actually managed to produce a dependency file, # post-process it. if test -f "$tmpdepfile"; then # Each line is of the form 'foo.o: dependency.h'. # Do two passes, one to just change these to # $object: dependency.h # and one to simply output # dependency.h: # which is needed to avoid the deleted-header problem. { sed -e "s,^.*\.[$lower]*:,$object:," < "$tmpdepfile" sed -e "s,^.*\.[$lower]*:[$tab ]*,," -e 's,$,:,' < "$tmpdepfile" } > "$depfile" rm -f "$tmpdepfile" else make_dummy_depfile fi } # A tabulation character. tab=' ' # A newline character. nl=' ' # Character ranges might be problematic outside the C locale. # These definitions help. upper=ABCDEFGHIJKLMNOPQRSTUVWXYZ lower=abcdefghijklmnopqrstuvwxyz digits=0123456789 alpha=${upper}${lower} if test -z "$depmode" || test -z "$source" || test -z "$object"; then echo "depcomp: Variables source, object and depmode must be set" 1>&2 exit 1 fi # Dependencies for sub/bar.o or sub/bar.obj go into sub/.deps/bar.Po. depfile=${depfile-`echo "$object" | sed 's|[^\\/]*$|'${DEPDIR-.deps}'/&|;s|\.\([^.]*\)$|.P\1|;s|Pobj$|Po|'`} tmpdepfile=${tmpdepfile-`echo "$depfile" | sed 's/\.\([^.]*\)$/.T\1/'`} rm -f "$tmpdepfile" # Avoid interferences from the environment. gccflag= dashmflag= # Some modes work just like other modes, but use different flags. We # parameterize here, but still list the modes in the big case below, # to make depend.m4 easier to write. Note that we *cannot* use a case # here, because this file can only contain one case statement. if test "$depmode" = hp; then # HP compiler uses -M and no extra arg. gccflag=-M depmode=gcc fi if test "$depmode" = dashXmstdout; then # This is just like dashmstdout with a different argument. dashmflag=-xM depmode=dashmstdout fi cygpath_u="cygpath -u -f -" if test "$depmode" = msvcmsys; then # This is just like msvisualcpp but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvisualcpp fi if test "$depmode" = msvc7msys; then # This is just like msvc7 but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvc7 fi if test "$depmode" = xlc; then # IBM C/C++ Compilers xlc/xlC can output gcc-like dependency information. gccflag=-qmakedep=gcc,-MF depmode=gcc fi case "$depmode" in gcc3) ## gcc 3 implements dependency tracking that does exactly what ## we want. Yay! Note: for some reason libtool 1.4 doesn't like ## it if -MD -MP comes after the -MF stuff. Hmm. ## Unfortunately, FreeBSD c89 acceptance of flags depends upon ## the command line argument order; so add the flags where they ## appear in depend2.am. Note that the slowdown incurred here ## affects only configure: in makefiles, %FASTDEP% shortcuts this. for arg do case $arg in -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; *) set fnord "$@" "$arg" ;; esac shift # fnord shift # $arg done "$@" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi mv "$tmpdepfile" "$depfile" ;; gcc) ## Note that this doesn't just cater to obsosete pre-3.x GCC compilers. ## but also to in-use compilers like IMB xlc/xlC and the HP C compiler. ## (see the conditional assignment to $gccflag above). ## There are various ways to get dependency output from gcc. Here's ## why we pick this rather obscure method: ## - Don't want to use -MD because we'd like the dependencies to end ## up in a subdir. Having to rename by hand is ugly. ## (We might end up doing this anyway to support other compilers.) ## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like ## -MM, not -M (despite what the docs say). Also, it might not be ## supported by the other compilers which use the 'gcc' depmode. ## - Using -M directly means running the compiler twice (even worse ## than renaming). if test -z "$gccflag"; then gccflag=-MD, fi "$@" -Wp,"$gccflag$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" # The second -e expression handles DOS-style file names with drive # letters. sed -e 's/^[^:]*: / /' \ -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" ## This next piece of magic avoids the "deleted header file" problem. ## The problem is that when a header file which appears in a .P file ## is deleted, the dependency causes make to die (because there is ## typically no way to rebuild the header). We avoid this by adding ## dummy dependencies for each header file. Too bad gcc doesn't do ## this for us directly. ## Some versions of gcc put a space before the ':'. On the theory ## that the space means something, we add a space to the output as ## well. hp depmode also adds that space, but also prefixes the VPATH ## to the object. Take care to not repeat it in the output. ## Some versions of the HPUX 10.20 sed can't process this invocation ## correctly. Breaking it into two sed invocations is a workaround. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^\\$//' -e '/^$/d' -e "s|.*$object$||" -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; sgi) if test "$libtool" = yes; then "$@" "-Wp,-MDupdate,$tmpdepfile" else "$@" -MDupdate "$tmpdepfile" fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" if test -f "$tmpdepfile"; then # yes, the sourcefile depend on other files echo "$object : \\" > "$depfile" # Clip off the initial element (the dependent). Don't try to be # clever and replace this with sed code, as IRIX sed won't handle # lines with more than a fixed number of characters (4096 in # IRIX 6.2 sed, 8192 in IRIX 6.5). We also remove comment lines; # the IRIX cc adds comments like '#:fec' to the end of the # dependency line. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' \ | tr "$nl" ' ' >> "$depfile" echo >> "$depfile" # The second pass generates a dummy entry for each header file. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" ;; xlc) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; aix) # The C for AIX Compiler uses -M and outputs the dependencies # in a .u file. In older versions, this file always lives in the # current directory. Also, the AIX compiler puts '$object:' at the # start of each line; $object doesn't have directory information. # Version 6 uses the directory in both cases. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.u tmpdepfile2=$base.u tmpdepfile3=$dir.libs/$base.u "$@" -Wc,-M else tmpdepfile1=$dir$base.u tmpdepfile2=$dir$base.u tmpdepfile3=$dir$base.u "$@" -M fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" do test -f "$tmpdepfile" && break done aix_post_process_depfile ;; tcc) # tcc (Tiny C Compiler) understand '-MD -MF file' since version 0.9.26 # FIXME: That version still under development at the moment of writing. # Make that this statement remains true also for stable, released # versions. # It will wrap lines (doesn't matter whether long or short) with a # trailing '\', as in: # # foo.o : \ # foo.c \ # foo.h \ # # It will put a trailing '\' even on the last line, and will use leading # spaces rather than leading tabs (at least since its commit 0394caf7 # "Emit spaces for -MD"). "$@" -MD -MF "$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each non-empty line is of the form 'foo.o : \' or ' dep.h \'. # We have to change lines of the first kind to '$object: \'. sed -e "s|.*:|$object :|" < "$tmpdepfile" > "$depfile" # And for each line of the second kind, we have to emit a 'dep.h:' # dummy dependency, to avoid the deleted-header problem. sed -n -e 's|^ *\(.*\) *\\$|\1:|p' < "$tmpdepfile" >> "$depfile" rm -f "$tmpdepfile" ;; ## The order of this option in the case statement is important, since the ## shell code in configure will try each of these formats in the order ## listed in this file. A plain '-MD' option would be understood by many ## compilers, so we must ensure this comes after the gcc and icc options. pgcc) # Portland's C compiler understands '-MD'. # Will always output deps to 'file.d' where file is the root name of the # source file under compilation, even if file resides in a subdirectory. # The object file name does not affect the name of the '.d' file. # pgcc 10.2 will output # foo.o: sub/foo.c sub/foo.h # and will wrap long lines using '\' : # foo.o: sub/foo.c ... \ # sub/foo.h ... \ # ... set_dir_from "$object" # Use the source, not the object, to determine the base name, since # that's sadly what pgcc will do too. set_base_from "$source" tmpdepfile=$base.d # For projects that build the same source file twice into different object # files, the pgcc approach of using the *source* file root name can cause # problems in parallel builds. Use a locking strategy to avoid stomping on # the same $tmpdepfile. lockdir=$base.d-lock trap " echo '$0: caught signal, cleaning up...' >&2 rmdir '$lockdir' exit 1 " 1 2 13 15 numtries=100 i=$numtries while test $i -gt 0; do # mkdir is a portable test-and-set. if mkdir "$lockdir" 2>/dev/null; then # This process acquired the lock. "$@" -MD stat=$? # Release the lock. rmdir "$lockdir" break else # If the lock is being held by a different process, wait # until the winning process is done or we timeout. while test -d "$lockdir" && test $i -gt 0; do sleep 1 i=`expr $i - 1` done fi i=`expr $i - 1` done trap - 1 2 13 15 if test $i -le 0; then echo "$0: failed to acquire lock after $numtries attempts" >&2 echo "$0: check lockdir '$lockdir'" >&2 exit 1 fi if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each line is of the form `foo.o: dependent.h', # or `foo.o: dep1.h dep2.h \', or ` dep3.h dep4.h \'. # Do two passes, one to just change these to # `$object: dependent.h' and one to simply `dependent.h:'. sed "s,^[^:]*:,$object :," < "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process this invocation # correctly. Breaking it into two sed invocations is a workaround. sed 's,^[^:]*: \(.*\)$,\1,;s/^\\$//;/^$/d;/:$/d' < "$tmpdepfile" \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp2) # The "hp" stanza above does not work with aCC (C++) and HP's ia64 # compilers, which have integrated preprocessors. The correct option # to use with these is +Maked; it writes dependencies to a file named # 'foo.d', which lands next to the object file, wherever that # happens to be. # Much of this is similar to the tru64 case; see comments there. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.d tmpdepfile2=$dir.libs/$base.d "$@" -Wc,+Maked else tmpdepfile1=$dir$base.d tmpdepfile2=$dir$base.d "$@" +Maked fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" do test -f "$tmpdepfile" && break done if test -f "$tmpdepfile"; then sed -e "s,^.*\.[$lower]*:,$object:," "$tmpdepfile" > "$depfile" # Add 'dependent.h:' lines. sed -ne '2,${ s/^ *// s/ \\*$// s/$/:/ p }' "$tmpdepfile" >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" "$tmpdepfile2" ;; tru64) # The Tru64 compiler uses -MD to generate dependencies as a side # effect. 'cc -MD -o foo.o ...' puts the dependencies into 'foo.o.d'. # At least on Alpha/Redhat 6.1, Compaq CCC V6.2-504 seems to put # dependencies in 'foo.d' instead, so we check for that too. # Subdirectories are respected. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then # Libtool generates 2 separate objects for the 2 libraries. These # two compilations output dependencies in $dir.libs/$base.o.d and # in $dir$base.o.d. We have to check for both files, because # one of the two compilations can be disabled. We should prefer # $dir$base.o.d over $dir.libs/$base.o.d because the latter is # automatically cleaned when .libs/ is deleted, while ignoring # the former would cause a distcleancheck panic. tmpdepfile1=$dir$base.o.d # libtool 1.5 tmpdepfile2=$dir.libs/$base.o.d # Likewise. tmpdepfile3=$dir.libs/$base.d # Compaq CCC V6.2-504 "$@" -Wc,-MD else tmpdepfile1=$dir$base.d tmpdepfile2=$dir$base.d tmpdepfile3=$dir$base.d "$@" -MD fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" do test -f "$tmpdepfile" && break done # Same post-processing that is required for AIX mode. aix_post_process_depfile ;; msvc7) if test "$libtool" = yes; then showIncludes=-Wc,-showIncludes else showIncludes=-showIncludes fi "$@" $showIncludes > "$tmpdepfile" stat=$? grep -v '^Note: including file: ' "$tmpdepfile" if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" # The first sed program below extracts the file names and escapes # backslashes for cygpath. The second sed program outputs the file # name when reading, but also accumulates all include files in the # hold buffer in order to output them again at the end. This only # works with sed implementations that can handle large buffers. sed < "$tmpdepfile" -n ' /^Note: including file: *\(.*\)/ { s//\1/ s/\\/\\\\/g p }' | $cygpath_u | sort -u | sed -n ' s/ /\\ /g s/\(.*\)/'"$tab"'\1 \\/p s/.\(.*\) \\/\1:/ H $ { s/.*/'"$tab"'/ G p }' >> "$depfile" echo >> "$depfile" # make sure the fragment doesn't end with a backslash rm -f "$tmpdepfile" ;; msvc7msys) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; #nosideeffect) # This comment above is used by automake to tell side-effect # dependency tracking mechanisms from slower ones. dashmstdout) # Important note: in order to support this mode, a compiler *must* # always write the preprocessed file to stdout, regardless of -o. "$@" || exit $? # Remove the call to Libtool. if test "$libtool" = yes; then while test "X$1" != 'X--mode=compile'; do shift done shift fi # Remove '-o $object'. IFS=" " for arg do case $arg in -o) shift ;; $object) shift ;; *) set fnord "$@" "$arg" shift # fnord shift # $arg ;; esac done test -z "$dashmflag" && dashmflag=-M # Require at least two characters before searching for ':' # in the target name. This is to cope with DOS-style filenames: # a dependency such as 'c:/foo/bar' could be seen as target 'c' otherwise. "$@" $dashmflag | sed "s|^[$tab ]*[^:$tab ][^:][^:]*:[$tab ]*|$object: |" > "$tmpdepfile" rm -f "$depfile" cat < "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process this sed invocation # correctly. Breaking it into two sed invocations is a workaround. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^\\$//' -e '/^$/d' -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; dashXmstdout) # This case only exists to satisfy depend.m4. It is never actually # run, as this mode is specially recognized in the preamble. exit 1 ;; makedepend) "$@" || exit $? # Remove any Libtool call if test "$libtool" = yes; then while test "X$1" != 'X--mode=compile'; do shift done shift fi # X makedepend shift cleared=no eat=no for arg do case $cleared in no) set ""; shift cleared=yes ;; esac if test $eat = yes; then eat=no continue fi case "$arg" in -D*|-I*) set fnord "$@" "$arg"; shift ;; # Strip any option that makedepend may not understand. Remove # the object too, otherwise makedepend will parse it as a source file. -arch) eat=yes ;; -*|$object) ;; *) set fnord "$@" "$arg"; shift ;; esac done obj_suffix=`echo "$object" | sed 's/^.*\././'` touch "$tmpdepfile" ${MAKEDEPEND-makedepend} -o"$obj_suffix" -f"$tmpdepfile" "$@" rm -f "$depfile" # makedepend may prepend the VPATH from the source file name to the object. # No need to regex-escape $object, excess matching of '.' is harmless. sed "s|^.*\($object *:\)|\1|" "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process the last invocation # correctly. Breaking it into two sed invocations is a workaround. sed '1,2d' "$tmpdepfile" \ | tr ' ' "$nl" \ | sed -e 's/^\\$//' -e '/^$/d' -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" "$tmpdepfile".bak ;; cpp) # Important note: in order to support this mode, a compiler *must* # always write the preprocessed file to stdout. "$@" || exit $? # Remove the call to Libtool. if test "$libtool" = yes; then while test "X$1" != 'X--mode=compile'; do shift done shift fi # Remove '-o $object'. IFS=" " for arg do case $arg in -o) shift ;; $object) shift ;; *) set fnord "$@" "$arg" shift # fnord shift # $arg ;; esac done "$@" -E \ | sed -n -e '/^# [0-9][0-9]* "\([^"]*\)".*/ s:: \1 \\:p' \ -e '/^#line [0-9][0-9]* "\([^"]*\)".*/ s:: \1 \\:p' \ | sed '$ s: \\$::' > "$tmpdepfile" rm -f "$depfile" echo "$object : \\" > "$depfile" cat < "$tmpdepfile" >> "$depfile" sed < "$tmpdepfile" '/^$/d;s/^ //;s/ \\$//;s/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; msvisualcpp) # Important note: in order to support this mode, a compiler *must* # always write the preprocessed file to stdout. "$@" || exit $? # Remove the call to Libtool. if test "$libtool" = yes; then while test "X$1" != 'X--mode=compile'; do shift done shift fi IFS=" " for arg do case "$arg" in -o) shift ;; $object) shift ;; "-Gm"|"/Gm"|"-Gi"|"/Gi"|"-ZI"|"/ZI") set fnord "$@" shift shift ;; *) set fnord "$@" "$arg" shift shift ;; esac done "$@" -E 2>/dev/null | sed -n '/^#line [0-9][0-9]* "\([^"]*\)"/ s::\1:p' | $cygpath_u | sort -u > "$tmpdepfile" rm -f "$depfile" echo "$object : \\" > "$depfile" sed < "$tmpdepfile" -n -e 's% %\\ %g' -e '/^\(.*\)$/ s::'"$tab"'\1 \\:p' >> "$depfile" echo "$tab" >> "$depfile" sed < "$tmpdepfile" -n -e 's% %\\ %g' -e '/^\(.*\)$/ s::\1\::p' >> "$depfile" rm -f "$tmpdepfile" ;; msvcmsys) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; none) exec "$@" ;; *) echo "Unknown depmode $depmode" 1>&2 exit 1 ;; esac exit 0 # Local Variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC" # time-stamp-end: "; # UTC" # End: clipper/build-aux/install-sh000755 000765 000000 00000033255 12506727731 016321 0ustar00ccbwheel000000 000000 #!/bin/sh # install - install a program, script, or datafile scriptversion=2011-11-20.07; # UTC # This originates from X11R5 (mit/util/scripts/install.sh), which was # later released in X11R6 (xc/config/util/install.sh) with the # following copyright and license. # # Copyright (C) 1994 X Consortium # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to # deal in the Software without restriction, including without limitation the # rights to use, copy, modify, merge, publish, distribute, sublicense, and/or # sell copies of the Software, and to permit persons to whom the Software is # furnished to do so, subject to the following conditions: # # The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # # THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # 'make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. nl=' ' IFS=" "" $nl" # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit=${DOITPROG-} if test -z "$doit"; then doit_exec=exec else doit_exec=$doit fi # Put in absolute file names if you don't have them in your path; # or use environment vars. chgrpprog=${CHGRPPROG-chgrp} chmodprog=${CHMODPROG-chmod} chownprog=${CHOWNPROG-chown} cmpprog=${CMPPROG-cmp} cpprog=${CPPROG-cp} mkdirprog=${MKDIRPROG-mkdir} mvprog=${MVPROG-mv} rmprog=${RMPROG-rm} stripprog=${STRIPPROG-strip} posix_glob='?' initialize_posix_glob=' test "$posix_glob" != "?" || { if (set -f) 2>/dev/null; then posix_glob= else posix_glob=: fi } ' posix_mkdir= # Desired mode of installed file. mode=0755 chgrpcmd= chmodcmd=$chmodprog chowncmd= mvcmd=$mvprog rmcmd="$rmprog -f" stripcmd= src= dst= dir_arg= dst_arg= copy_on_change=false no_target_directory= usage="\ Usage: $0 [OPTION]... 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There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # GNU Libtool is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # As a special exception to the GNU General Public License, # if you distribute this file as part of a program or library that # is built using GNU Libtool, you may include this file under the # same distribution terms that you use for the rest of that program. # # GNU Libtool is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with GNU Libtool; see the file COPYING. If not, a copy # can be downloaded from http://www.gnu.org/licenses/gpl.html, # or obtained by writing to the Free Software Foundation, Inc., # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # Usage: $progname [OPTION]... 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If bindir is libdir, return empty string, # else relative path ending with a slash; either way, target # file name can be directly appended. if test ! -z "$func_relative_path_result"; then func_stripname './' '' "$func_relative_path_result/" func_relative_path_result=$func_stripname_result fi } # The name of this program: func_dirname_and_basename "$progpath" progname=$func_basename_result # Make sure we have an absolute path for reexecution: case $progpath in [\\/]*|[A-Za-z]:\\*) ;; *[\\/]*) progdir=$func_dirname_result progdir=`cd "$progdir" && pwd` progpath="$progdir/$progname" ;; *) save_IFS="$IFS" IFS=${PATH_SEPARATOR-:} for progdir in $PATH; do IFS="$save_IFS" test -x "$progdir/$progname" && break done IFS="$save_IFS" test -n "$progdir" || progdir=`pwd` progpath="$progdir/$progname" ;; esac # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. Xsed="${SED}"' -e 1s/^X//' sed_quote_subst='s/\([`"$\\]\)/\\\1/g' # Same as above, but do not quote variable references. double_quote_subst='s/\(["`\\]\)/\\\1/g' # Sed substitution that turns a string into a regex matching for the # string literally. sed_make_literal_regex='s,[].[^$\\*\/],\\&,g' # Sed substitution that converts a w32 file name or path # which contains forward slashes, into one that contains # (escaped) backslashes. A very naive implementation. lt_sed_naive_backslashify='s|\\\\*|\\|g;s|/|\\|g;s|\\|\\\\|g' # Re-`\' parameter expansions in output of double_quote_subst that were # `\'-ed in input to the same. If an odd number of `\' preceded a '$' # in input to double_quote_subst, that '$' was protected from expansion. # Since each input `\' is now two `\'s, look for any number of runs of # four `\'s followed by two `\'s and then a '$'. `\' that '$'. bs='\\' bs2='\\\\' bs4='\\\\\\\\' dollar='\$' sed_double_backslash="\ s/$bs4/&\\ /g s/^$bs2$dollar/$bs&/ s/\\([^$bs]\\)$bs2$dollar/\\1$bs2$bs$dollar/g s/\n//g" # Standard options: opt_dry_run=false opt_help=false opt_quiet=false opt_verbose=false opt_warning=: # func_echo arg... # Echo program name prefixed message, along with the current mode # name if it has been set yet. func_echo () { $ECHO "$progname: ${opt_mode+$opt_mode: }$*" } # func_verbose arg... # Echo program name prefixed message in verbose mode only. func_verbose () { $opt_verbose && func_echo ${1+"$@"} # A bug in bash halts the script if the last line of a function # fails when set -e is in force, so we need another command to # work around that: : } # func_echo_all arg... # Invoke $ECHO with all args, space-separated. func_echo_all () { $ECHO "$*" } # func_error arg... # Echo program name prefixed message to standard error. func_error () { $ECHO "$progname: ${opt_mode+$opt_mode: }"${1+"$@"} 1>&2 } # func_warning arg... # Echo program name prefixed warning message to standard error. func_warning () { $opt_warning && $ECHO "$progname: ${opt_mode+$opt_mode: }warning: "${1+"$@"} 1>&2 # bash bug again: : } # func_fatal_error arg... # Echo program name prefixed message to standard error, and exit. func_fatal_error () { func_error ${1+"$@"} exit $EXIT_FAILURE } # func_fatal_help arg... # Echo program name prefixed message to standard error, followed by # a help hint, and exit. func_fatal_help () { func_error ${1+"$@"} func_fatal_error "$help" } help="Try \`$progname --help' for more information." ## default # func_grep expression filename # Check whether EXPRESSION matches any line of FILENAME, without output. func_grep () { $GREP "$1" "$2" >/dev/null 2>&1 } # func_mkdir_p directory-path # Make sure the entire path to DIRECTORY-PATH is available. func_mkdir_p () { my_directory_path="$1" my_dir_list= if test -n "$my_directory_path" && test "$opt_dry_run" != ":"; then # Protect directory names starting with `-' case $my_directory_path in -*) my_directory_path="./$my_directory_path" ;; esac # While some portion of DIR does not yet exist... while test ! -d "$my_directory_path"; do # ...make a list in topmost first order. Use a colon delimited # list incase some portion of path contains whitespace. my_dir_list="$my_directory_path:$my_dir_list" # If the last portion added has no slash in it, the list is done case $my_directory_path in */*) ;; *) break ;; esac # ...otherwise throw away the child directory and loop my_directory_path=`$ECHO "$my_directory_path" | $SED -e "$dirname"` done my_dir_list=`$ECHO "$my_dir_list" | $SED 's,:*$,,'` save_mkdir_p_IFS="$IFS"; IFS=':' for my_dir in $my_dir_list; do IFS="$save_mkdir_p_IFS" # mkdir can fail with a `File exist' error if two processes # try to create one of the directories concurrently. Don't # stop in that case! $MKDIR "$my_dir" 2>/dev/null || : done IFS="$save_mkdir_p_IFS" # Bail out if we (or some other process) failed to create a directory. test -d "$my_directory_path" || \ func_fatal_error "Failed to create \`$1'" fi } # func_mktempdir [string] # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, STRING is the basename for that directory. func_mktempdir () { my_template="${TMPDIR-/tmp}/${1-$progname}" if test "$opt_dry_run" = ":"; then # Return a directory name, but don't create it in dry-run mode my_tmpdir="${my_template}-$$" else # If mktemp works, use that first and foremost my_tmpdir=`mktemp -d "${my_template}-XXXXXXXX" 2>/dev/null` if test ! -d "$my_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race my_tmpdir="${my_template}-${RANDOM-0}$$" save_mktempdir_umask=`umask` umask 0077 $MKDIR "$my_tmpdir" umask $save_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$my_tmpdir" || \ func_fatal_error "cannot create temporary directory \`$my_tmpdir'" fi $ECHO "$my_tmpdir" } # func_quote_for_eval arg # Aesthetically quote ARG to be evaled later. # This function returns two values: FUNC_QUOTE_FOR_EVAL_RESULT # is double-quoted, suitable for a subsequent eval, whereas # FUNC_QUOTE_FOR_EVAL_UNQUOTED_RESULT has merely all characters # which are still active within double quotes backslashified. func_quote_for_eval () { case $1 in *[\\\`\"\$]*) func_quote_for_eval_unquoted_result=`$ECHO "$1" | $SED "$sed_quote_subst"` ;; *) func_quote_for_eval_unquoted_result="$1" ;; esac case $func_quote_for_eval_unquoted_result in # Double-quote args containing shell metacharacters to delay # word splitting, command substitution and and variable # expansion for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") func_quote_for_eval_result="\"$func_quote_for_eval_unquoted_result\"" ;; *) func_quote_for_eval_result="$func_quote_for_eval_unquoted_result" esac } # func_quote_for_expand arg # Aesthetically quote ARG to be evaled later; same as above, # but do not quote variable references. func_quote_for_expand () { case $1 in *[\\\`\"]*) my_arg=`$ECHO "$1" | $SED \ -e "$double_quote_subst" -e "$sed_double_backslash"` ;; *) my_arg="$1" ;; esac case $my_arg in # Double-quote args containing shell metacharacters to delay # word splitting and command substitution for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") my_arg="\"$my_arg\"" ;; esac func_quote_for_expand_result="$my_arg" } # func_show_eval cmd [fail_exp] # Unless opt_silent is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. func_show_eval () { my_cmd="$1" my_fail_exp="${2-:}" ${opt_silent-false} || { func_quote_for_expand "$my_cmd" eval "func_echo $func_quote_for_expand_result" } if ${opt_dry_run-false}; then :; else eval "$my_cmd" my_status=$? if test "$my_status" -eq 0; then :; else eval "(exit $my_status); $my_fail_exp" fi fi } # func_show_eval_locale cmd [fail_exp] # Unless opt_silent is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. Use the saved locale for evaluation. func_show_eval_locale () { my_cmd="$1" my_fail_exp="${2-:}" ${opt_silent-false} || { func_quote_for_expand "$my_cmd" eval "func_echo $func_quote_for_expand_result" } if ${opt_dry_run-false}; then :; else eval "$lt_user_locale $my_cmd" my_status=$? eval "$lt_safe_locale" if test "$my_status" -eq 0; then :; else eval "(exit $my_status); $my_fail_exp" fi fi } # func_tr_sh # Turn $1 into a string suitable for a shell variable name. # Result is stored in $func_tr_sh_result. All characters # not in the set a-zA-Z0-9_ are replaced with '_'. Further, # if $1 begins with a digit, a '_' is prepended as well. func_tr_sh () { case $1 in [0-9]* | *[!a-zA-Z0-9_]*) func_tr_sh_result=`$ECHO "$1" | $SED 's/^\([0-9]\)/_\1/; s/[^a-zA-Z0-9_]/_/g'` ;; * ) func_tr_sh_result=$1 ;; esac } # func_version # Echo version message to standard output and exit. func_version () { $opt_debug $SED -n '/(C)/!b go :more /\./!{ N s/\n# / / b more } :go /^# '$PROGRAM' (GNU /,/# warranty; / { s/^# // s/^# *$// s/\((C)\)[ 0-9,-]*\( [1-9][0-9]*\)/\1\2/ p }' < "$progpath" exit $? } # func_usage # Echo short help message to standard output and exit. func_usage () { $opt_debug $SED -n '/^# Usage:/,/^# *.*--help/ { s/^# // s/^# *$// s/\$progname/'$progname'/ p }' < "$progpath" echo $ECHO "run \`$progname --help | more' for full usage" exit $? } # func_help [NOEXIT] # Echo long help message to standard output and exit, # unless 'noexit' is passed as argument. func_help () { $opt_debug $SED -n '/^# Usage:/,/# Report bugs to/ { :print s/^# // s/^# *$// s*\$progname*'$progname'* s*\$host*'"$host"'* s*\$SHELL*'"$SHELL"'* s*\$LTCC*'"$LTCC"'* s*\$LTCFLAGS*'"$LTCFLAGS"'* s*\$LD*'"$LD"'* s/\$with_gnu_ld/'"$with_gnu_ld"'/ s/\$automake_version/'"`(${AUTOMAKE-automake} --version) 2>/dev/null |$SED 1q`"'/ s/\$autoconf_version/'"`(${AUTOCONF-autoconf} --version) 2>/dev/null |$SED 1q`"'/ p d } /^# .* home page:/b print /^# General help using/b print ' < "$progpath" ret=$? if test -z "$1"; then exit $ret fi } # func_missing_arg argname # Echo program name prefixed message to standard error and set global # exit_cmd. func_missing_arg () { $opt_debug func_error "missing argument for $1." exit_cmd=exit } # func_split_short_opt shortopt # Set func_split_short_opt_name and func_split_short_opt_arg shell # variables after splitting SHORTOPT after the 2nd character. func_split_short_opt () { my_sed_short_opt='1s/^\(..\).*$/\1/;q' my_sed_short_rest='1s/^..\(.*\)$/\1/;q' func_split_short_opt_name=`$ECHO "$1" | $SED "$my_sed_short_opt"` func_split_short_opt_arg=`$ECHO "$1" | $SED "$my_sed_short_rest"` } # func_split_short_opt may be replaced by extended shell implementation # func_split_long_opt longopt # Set func_split_long_opt_name and func_split_long_opt_arg shell # variables after splitting LONGOPT at the `=' sign. func_split_long_opt () { my_sed_long_opt='1s/^\(--[^=]*\)=.*/\1/;q' my_sed_long_arg='1s/^--[^=]*=//' func_split_long_opt_name=`$ECHO "$1" | $SED "$my_sed_long_opt"` func_split_long_opt_arg=`$ECHO "$1" | $SED "$my_sed_long_arg"` } # func_split_long_opt may be replaced by extended shell implementation exit_cmd=: magic="%%%MAGIC variable%%%" magic_exe="%%%MAGIC EXE variable%%%" # Global variables. nonopt= preserve_args= lo2o="s/\\.lo\$/.${objext}/" o2lo="s/\\.${objext}\$/.lo/" extracted_archives= extracted_serial=0 # If this variable is set in any of the actions, the command in it # will be execed at the end. This prevents here-documents from being # left over by shells. exec_cmd= # func_append var value # Append VALUE to the end of shell variable VAR. func_append () { eval "${1}=\$${1}\${2}" } # func_append may be replaced by extended shell implementation # func_append_quoted var value # Quote VALUE and append to the end of shell variable VAR, separated # by a space. func_append_quoted () { func_quote_for_eval "${2}" eval "${1}=\$${1}\\ \$func_quote_for_eval_result" } # func_append_quoted may be replaced by extended shell implementation # func_arith arithmetic-term... func_arith () { func_arith_result=`expr "${@}"` } # func_arith may be replaced by extended shell implementation # func_len string # STRING may not start with a hyphen. func_len () { func_len_result=`expr "${1}" : ".*" 2>/dev/null || echo $max_cmd_len` } # func_len may be replaced by extended shell implementation # func_lo2o object func_lo2o () { func_lo2o_result=`$ECHO "${1}" | $SED "$lo2o"` } # func_lo2o may be replaced by extended shell implementation # func_xform libobj-or-source func_xform () { func_xform_result=`$ECHO "${1}" | $SED 's/\.[^.]*$/.lo/'` } # func_xform may be replaced by extended shell implementation # func_fatal_configuration arg... # Echo program name prefixed message to standard error, followed by # a configuration failure hint, and exit. func_fatal_configuration () { func_error ${1+"$@"} func_error "See the $PACKAGE documentation for more information." func_fatal_error "Fatal configuration error." } # func_config # Display the configuration for all the tags in this script. func_config () { re_begincf='^# ### BEGIN LIBTOOL' re_endcf='^# ### END LIBTOOL' # Default configuration. $SED "1,/$re_begincf CONFIG/d;/$re_endcf CONFIG/,\$d" < "$progpath" # Now print the configurations for the tags. for tagname in $taglist; do $SED -n "/$re_begincf TAG CONFIG: $tagname\$/,/$re_endcf TAG CONFIG: $tagname\$/p" < "$progpath" done exit $? } # func_features # Display the features supported by this script. func_features () { echo "host: $host" if test "$build_libtool_libs" = yes; then echo "enable shared libraries" else echo "disable shared libraries" fi if test "$build_old_libs" = yes; then echo "enable static libraries" else echo "disable static libraries" fi exit $? } # func_enable_tag tagname # Verify that TAGNAME is valid, and either flag an error and exit, or # enable the TAGNAME tag. We also add TAGNAME to the global $taglist # variable here. func_enable_tag () { # Global variable: tagname="$1" re_begincf="^# ### BEGIN LIBTOOL TAG CONFIG: $tagname\$" re_endcf="^# ### END LIBTOOL TAG CONFIG: $tagname\$" sed_extractcf="/$re_begincf/,/$re_endcf/p" # Validate tagname. case $tagname in *[!-_A-Za-z0-9,/]*) func_fatal_error "invalid tag name: $tagname" ;; esac # Don't test for the "default" C tag, as we know it's # there but not specially marked. case $tagname in CC) ;; *) if $GREP "$re_begincf" "$progpath" >/dev/null 2>&1; then taglist="$taglist $tagname" # Evaluate the configuration. Be careful to quote the path # and the sed script, to avoid splitting on whitespace, but # also don't use non-portable quotes within backquotes within # quotes we have to do it in 2 steps: extractedcf=`$SED -n -e "$sed_extractcf" < "$progpath"` eval "$extractedcf" else func_error "ignoring unknown tag $tagname" fi ;; esac } # func_check_version_match # Ensure that we are using m4 macros, and libtool script from the same # release of libtool. func_check_version_match () { if test "$package_revision" != "$macro_revision"; then if test "$VERSION" != "$macro_version"; then if test -z "$macro_version"; then cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from an older release. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from $PACKAGE $macro_version. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF fi else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, revision $package_revision, $progname: but the definition of this LT_INIT comes from revision $macro_revision. $progname: You should recreate aclocal.m4 with macros from revision $package_revision $progname: of $PACKAGE $VERSION and run autoconf again. _LT_EOF fi exit $EXIT_MISMATCH fi } # Shorthand for --mode=foo, only valid as the first argument case $1 in clean|clea|cle|cl) shift; set dummy --mode clean ${1+"$@"}; shift ;; compile|compil|compi|comp|com|co|c) shift; set dummy --mode compile ${1+"$@"}; shift ;; execute|execut|execu|exec|exe|ex|e) shift; set dummy --mode execute ${1+"$@"}; shift ;; finish|finis|fini|fin|fi|f) shift; set dummy --mode finish ${1+"$@"}; shift ;; install|instal|insta|inst|ins|in|i) shift; set dummy --mode install ${1+"$@"}; shift ;; link|lin|li|l) shift; set dummy --mode link ${1+"$@"}; shift ;; uninstall|uninstal|uninsta|uninst|unins|unin|uni|un|u) shift; set dummy --mode uninstall ${1+"$@"}; shift ;; esac # Option defaults: opt_debug=: opt_dry_run=false opt_config=false opt_preserve_dup_deps=false opt_features=false opt_finish=false opt_help=false opt_help_all=false opt_silent=: opt_warning=: opt_verbose=: opt_silent=false opt_verbose=false # Parse options once, thoroughly. This comes as soon as possible in the # script to make things like `--version' happen as quickly as we can. { # this just eases exit handling while test $# -gt 0; do opt="$1" shift case $opt in --debug|-x) opt_debug='set -x' func_echo "enabling shell trace mode" $opt_debug ;; --dry-run|--dryrun|-n) opt_dry_run=: ;; --config) opt_config=: func_config ;; --dlopen|-dlopen) optarg="$1" opt_dlopen="${opt_dlopen+$opt_dlopen }$optarg" shift ;; --preserve-dup-deps) opt_preserve_dup_deps=: ;; --features) opt_features=: func_features ;; --finish) opt_finish=: set dummy --mode finish ${1+"$@"}; shift ;; --help) opt_help=: ;; --help-all) opt_help_all=: opt_help=': help-all' ;; --mode) test $# = 0 && func_missing_arg $opt && break optarg="$1" opt_mode="$optarg" case $optarg in # Valid mode arguments: clean|compile|execute|finish|install|link|relink|uninstall) ;; # Catch anything else as an error *) func_error "invalid argument for $opt" exit_cmd=exit break ;; esac shift ;; --no-silent|--no-quiet) opt_silent=false func_append preserve_args " $opt" ;; --no-warning|--no-warn) opt_warning=false func_append preserve_args " $opt" ;; --no-verbose) opt_verbose=false func_append preserve_args " $opt" ;; --silent|--quiet) opt_silent=: func_append preserve_args " $opt" opt_verbose=false ;; --verbose|-v) opt_verbose=: func_append preserve_args " $opt" opt_silent=false ;; --tag) test $# = 0 && func_missing_arg $opt && break optarg="$1" opt_tag="$optarg" func_append preserve_args " $opt $optarg" func_enable_tag "$optarg" shift ;; -\?|-h) func_usage ;; --help) func_help ;; --version) func_version ;; # Separate optargs to long options: --*=*) func_split_long_opt "$opt" set dummy "$func_split_long_opt_name" "$func_split_long_opt_arg" ${1+"$@"} shift ;; # Separate non-argument short options: -\?*|-h*|-n*|-v*) func_split_short_opt "$opt" set dummy "$func_split_short_opt_name" "-$func_split_short_opt_arg" ${1+"$@"} shift ;; --) break ;; -*) func_fatal_help "unrecognized option \`$opt'" ;; *) set dummy "$opt" ${1+"$@"}; shift; break ;; esac done # Validate options: # save first non-option argument if test "$#" -gt 0; then nonopt="$opt" shift fi # preserve --debug test "$opt_debug" = : || func_append preserve_args " --debug" case $host in *cygwin* | *mingw* | *pw32* | *cegcc*) # don't eliminate duplications in $postdeps and $predeps opt_duplicate_compiler_generated_deps=: ;; *) opt_duplicate_compiler_generated_deps=$opt_preserve_dup_deps ;; esac $opt_help || { # Sanity checks first: func_check_version_match if test "$build_libtool_libs" != yes && test "$build_old_libs" != yes; then func_fatal_configuration "not configured to build any kind of library" fi # Darwin sucks eval std_shrext=\"$shrext_cmds\" # Only execute mode is allowed to have -dlopen flags. if test -n "$opt_dlopen" && test "$opt_mode" != execute; then func_error "unrecognized option \`-dlopen'" $ECHO "$help" 1>&2 exit $EXIT_FAILURE fi # Change the help message to a mode-specific one. generic_help="$help" help="Try \`$progname --help --mode=$opt_mode' for more information." } # Bail if the options were screwed $exit_cmd $EXIT_FAILURE } ## ----------- ## ## Main. ## ## ----------- ## # func_lalib_p file # True iff FILE is a libtool `.la' library or `.lo' object file. # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_lalib_p () { test -f "$1" && $SED -e 4q "$1" 2>/dev/null \ | $GREP "^# Generated by .*$PACKAGE" > /dev/null 2>&1 } # func_lalib_unsafe_p file # True iff FILE is a libtool `.la' library or `.lo' object file. # This function implements the same check as func_lalib_p without # resorting to external programs. To this end, it redirects stdin and # closes it afterwards, without saving the original file descriptor. # As a safety measure, use it only where a negative result would be # fatal anyway. Works if `file' does not exist. func_lalib_unsafe_p () { lalib_p=no if test -f "$1" && test -r "$1" && exec 5<&0 <"$1"; then for lalib_p_l in 1 2 3 4 do read lalib_p_line case "$lalib_p_line" in \#\ Generated\ by\ *$PACKAGE* ) lalib_p=yes; break;; esac done exec 0<&5 5<&- fi test "$lalib_p" = yes } # func_ltwrapper_script_p file # True iff FILE is a libtool wrapper script # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_script_p () { func_lalib_p "$1" } # func_ltwrapper_executable_p file # True iff FILE is a libtool wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_executable_p () { func_ltwrapper_exec_suffix= case $1 in *.exe) ;; *) func_ltwrapper_exec_suffix=.exe ;; esac $GREP "$magic_exe" "$1$func_ltwrapper_exec_suffix" >/dev/null 2>&1 } # func_ltwrapper_scriptname file # Assumes file is an ltwrapper_executable # uses $file to determine the appropriate filename for a # temporary ltwrapper_script. func_ltwrapper_scriptname () { func_dirname_and_basename "$1" "" "." func_stripname '' '.exe' "$func_basename_result" func_ltwrapper_scriptname_result="$func_dirname_result/$objdir/${func_stripname_result}_ltshwrapper" } # func_ltwrapper_p file # True iff FILE is a libtool wrapper script or wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_p () { func_ltwrapper_script_p "$1" || func_ltwrapper_executable_p "$1" } # func_execute_cmds commands fail_cmd # Execute tilde-delimited COMMANDS. # If FAIL_CMD is given, eval that upon failure. # FAIL_CMD may read-access the current command in variable CMD! func_execute_cmds () { $opt_debug save_ifs=$IFS; IFS='~' for cmd in $1; do IFS=$save_ifs eval cmd=\"$cmd\" func_show_eval "$cmd" "${2-:}" done IFS=$save_ifs } # func_source file # Source FILE, adding directory component if necessary. # Note that it is not necessary on cygwin/mingw to append a dot to # FILE even if both FILE and FILE.exe exist: automatic-append-.exe # behavior happens only for exec(3), not for open(2)! Also, sourcing # `FILE.' does not work on cygwin managed mounts. func_source () { $opt_debug case $1 in */* | *\\*) . "$1" ;; *) . "./$1" ;; esac } # func_resolve_sysroot PATH # Replace a leading = in PATH with a sysroot. Store the result into # func_resolve_sysroot_result func_resolve_sysroot () { func_resolve_sysroot_result=$1 case $func_resolve_sysroot_result in =*) func_stripname '=' '' "$func_resolve_sysroot_result" func_resolve_sysroot_result=$lt_sysroot$func_stripname_result ;; esac } # func_replace_sysroot PATH # If PATH begins with the sysroot, replace it with = and # store the result into func_replace_sysroot_result. func_replace_sysroot () { case "$lt_sysroot:$1" in ?*:"$lt_sysroot"*) func_stripname "$lt_sysroot" '' "$1" func_replace_sysroot_result="=$func_stripname_result" ;; *) # Including no sysroot. func_replace_sysroot_result=$1 ;; esac } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { $opt_debug if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if $GREP "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`${SED} -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case "$@ " in " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then func_echo "unable to infer tagged configuration" func_fatal_error "specify a tag with \`--tag'" # else # func_verbose "using $tagname tagged configuration" fi ;; esac fi } # func_write_libtool_object output_name pic_name nonpic_name # Create a libtool object file (analogous to a ".la" file), # but don't create it if we're doing a dry run. func_write_libtool_object () { write_libobj=${1} if test "$build_libtool_libs" = yes; then write_lobj=\'${2}\' else write_lobj=none fi if test "$build_old_libs" = yes; then write_oldobj=\'${3}\' else write_oldobj=none fi $opt_dry_run || { cat >${write_libobj}T </dev/null` if test "$?" -eq 0 && test -n "${func_convert_core_file_wine_to_w32_tmp}"; then func_convert_core_file_wine_to_w32_result=`$ECHO "$func_convert_core_file_wine_to_w32_tmp" | $SED -e "$lt_sed_naive_backslashify"` else func_convert_core_file_wine_to_w32_result= fi fi } # end: func_convert_core_file_wine_to_w32 # func_convert_core_path_wine_to_w32 ARG # Helper function used by path conversion functions when $build is *nix, and # $host is mingw, cygwin, or some other w32 environment. Relies on a correctly # configured wine environment available, with the winepath program in $build's # $PATH. Assumes ARG has no leading or trailing path separator characters. # # ARG is path to be converted from $build format to win32. # Result is available in $func_convert_core_path_wine_to_w32_result. # Unconvertible file (directory) names in ARG are skipped; if no directory names # are convertible, then the result may be empty. func_convert_core_path_wine_to_w32 () { $opt_debug # unfortunately, winepath doesn't convert paths, only file names func_convert_core_path_wine_to_w32_result="" if test -n "$1"; then oldIFS=$IFS IFS=: for func_convert_core_path_wine_to_w32_f in $1; do IFS=$oldIFS func_convert_core_file_wine_to_w32 "$func_convert_core_path_wine_to_w32_f" if test -n "$func_convert_core_file_wine_to_w32_result" ; then if test -z "$func_convert_core_path_wine_to_w32_result"; then func_convert_core_path_wine_to_w32_result="$func_convert_core_file_wine_to_w32_result" else func_append func_convert_core_path_wine_to_w32_result ";$func_convert_core_file_wine_to_w32_result" fi fi done IFS=$oldIFS fi } # end: func_convert_core_path_wine_to_w32 # func_cygpath ARGS... # Wrapper around calling the cygpath program via LT_CYGPATH. This is used when # when (1) $build is *nix and Cygwin is hosted via a wine environment; or (2) # $build is MSYS and $host is Cygwin, or (3) $build is Cygwin. In case (1) or # (2), returns the Cygwin file name or path in func_cygpath_result (input # file name or path is assumed to be in w32 format, as previously converted # from $build's *nix or MSYS format). In case (3), returns the w32 file name # or path in func_cygpath_result (input file name or path is assumed to be in # Cygwin format). Returns an empty string on error. # # ARGS are passed to cygpath, with the last one being the file name or path to # be converted. # # Specify the absolute *nix (or w32) name to cygpath in the LT_CYGPATH # environment variable; do not put it in $PATH. func_cygpath () { $opt_debug if test -n "$LT_CYGPATH" && test -f "$LT_CYGPATH"; then func_cygpath_result=`$LT_CYGPATH "$@" 2>/dev/null` if test "$?" -ne 0; then # on failure, ensure result is empty func_cygpath_result= fi else func_cygpath_result= func_error "LT_CYGPATH is empty or specifies non-existent file: \`$LT_CYGPATH'" fi } #end: func_cygpath # func_convert_core_msys_to_w32 ARG # Convert file name or path ARG from MSYS format to w32 format. Return # result in func_convert_core_msys_to_w32_result. func_convert_core_msys_to_w32 () { $opt_debug # awkward: cmd appends spaces to result func_convert_core_msys_to_w32_result=`( cmd //c echo "$1" ) 2>/dev/null | $SED -e 's/[ ]*$//' -e "$lt_sed_naive_backslashify"` } #end: func_convert_core_msys_to_w32 # func_convert_file_check ARG1 ARG2 # Verify that ARG1 (a file name in $build format) was converted to $host # format in ARG2. Otherwise, emit an error message, but continue (resetting # func_to_host_file_result to ARG1). func_convert_file_check () { $opt_debug if test -z "$2" && test -n "$1" ; then func_error "Could not determine host file name corresponding to" func_error " \`$1'" func_error "Continuing, but uninstalled executables may not work." # Fallback: func_to_host_file_result="$1" fi } # end func_convert_file_check # func_convert_path_check FROM_PATHSEP TO_PATHSEP FROM_PATH TO_PATH # Verify that FROM_PATH (a path in $build format) was converted to $host # format in TO_PATH. Otherwise, emit an error message, but continue, resetting # func_to_host_file_result to a simplistic fallback value (see below). func_convert_path_check () { $opt_debug if test -z "$4" && test -n "$3"; then func_error "Could not determine the host path corresponding to" func_error " \`$3'" func_error "Continuing, but uninstalled executables may not work." # Fallback. This is a deliberately simplistic "conversion" and # should not be "improved". See libtool.info. if test "x$1" != "x$2"; then lt_replace_pathsep_chars="s|$1|$2|g" func_to_host_path_result=`echo "$3" | $SED -e "$lt_replace_pathsep_chars"` else func_to_host_path_result="$3" fi fi } # end func_convert_path_check # func_convert_path_front_back_pathsep FRONTPAT BACKPAT REPL ORIG # Modifies func_to_host_path_result by prepending REPL if ORIG matches FRONTPAT # and appending REPL if ORIG matches BACKPAT. func_convert_path_front_back_pathsep () { $opt_debug case $4 in $1 ) func_to_host_path_result="$3$func_to_host_path_result" ;; esac case $4 in $2 ) func_append func_to_host_path_result "$3" ;; esac } # end func_convert_path_front_back_pathsep ################################################## # $build to $host FILE NAME CONVERSION FUNCTIONS # ################################################## # invoked via `$to_host_file_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # Result will be available in $func_to_host_file_result. # func_to_host_file ARG # Converts the file name ARG from $build format to $host format. Return result # in func_to_host_file_result. func_to_host_file () { $opt_debug $to_host_file_cmd "$1" } # end func_to_host_file # func_to_tool_file ARG LAZY # converts the file name ARG from $build format to toolchain format. Return # result in func_to_tool_file_result. If the conversion in use is listed # in (the comma separated) LAZY, no conversion takes place. func_to_tool_file () { $opt_debug case ,$2, in *,"$to_tool_file_cmd",*) func_to_tool_file_result=$1 ;; *) $to_tool_file_cmd "$1" func_to_tool_file_result=$func_to_host_file_result ;; esac } # end func_to_tool_file # func_convert_file_noop ARG # Copy ARG to func_to_host_file_result. func_convert_file_noop () { func_to_host_file_result="$1" } # end func_convert_file_noop # func_convert_file_msys_to_w32 ARG # Convert file name ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_file_result. func_convert_file_msys_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_to_host_file_result="$func_convert_core_msys_to_w32_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_w32 # func_convert_file_cygwin_to_w32 ARG # Convert file name ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_file_cygwin_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then # because $build is cygwin, we call "the" cygpath in $PATH; no need to use # LT_CYGPATH in this case. func_to_host_file_result=`cygpath -m "$1"` fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_cygwin_to_w32 # func_convert_file_nix_to_w32 ARG # Convert file name ARG from *nix to w32 format. Requires a wine environment # and a working winepath. Returns result in func_to_host_file_result. func_convert_file_nix_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_file_wine_to_w32 "$1" func_to_host_file_result="$func_convert_core_file_wine_to_w32_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_w32 # func_convert_file_msys_to_cygwin ARG # Convert file name ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_file_msys_to_cygwin () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_cygpath -u "$func_convert_core_msys_to_w32_result" func_to_host_file_result="$func_cygpath_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_cygwin # func_convert_file_nix_to_cygwin ARG # Convert file name ARG from *nix to Cygwin format. Requires Cygwin installed # in a wine environment, working winepath, and LT_CYGPATH set. Returns result # in func_to_host_file_result. func_convert_file_nix_to_cygwin () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then # convert from *nix to w32, then use cygpath to convert from w32 to cygwin. func_convert_core_file_wine_to_w32 "$1" func_cygpath -u "$func_convert_core_file_wine_to_w32_result" func_to_host_file_result="$func_cygpath_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_cygwin ############################################# # $build to $host PATH CONVERSION FUNCTIONS # ############################################# # invoked via `$to_host_path_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # The result will be available in $func_to_host_path_result. # # Path separators are also converted from $build format to $host format. If # ARG begins or ends with a path separator character, it is preserved (but # converted to $host format) on output. # # All path conversion functions are named using the following convention: # file name conversion function : func_convert_file_X_to_Y () # path conversion function : func_convert_path_X_to_Y () # where, for any given $build/$host combination the 'X_to_Y' value is the # same. If conversion functions are added for new $build/$host combinations, # the two new functions must follow this pattern, or func_init_to_host_path_cmd # will break. # func_init_to_host_path_cmd # Ensures that function "pointer" variable $to_host_path_cmd is set to the # appropriate value, based on the value of $to_host_file_cmd. to_host_path_cmd= func_init_to_host_path_cmd () { $opt_debug if test -z "$to_host_path_cmd"; then func_stripname 'func_convert_file_' '' "$to_host_file_cmd" to_host_path_cmd="func_convert_path_${func_stripname_result}" fi } # func_to_host_path ARG # Converts the path ARG from $build format to $host format. Return result # in func_to_host_path_result. func_to_host_path () { $opt_debug func_init_to_host_path_cmd $to_host_path_cmd "$1" } # end func_to_host_path # func_convert_path_noop ARG # Copy ARG to func_to_host_path_result. func_convert_path_noop () { func_to_host_path_result="$1" } # end func_convert_path_noop # func_convert_path_msys_to_w32 ARG # Convert path ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_path_result. func_convert_path_msys_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # Remove leading and trailing path separator characters from ARG. MSYS # behavior is inconsistent here; cygpath turns them into '.;' and ';.'; # and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result="$func_convert_core_msys_to_w32_result" func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_msys_to_w32 # func_convert_path_cygwin_to_w32 ARG # Convert path ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_path_cygwin_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_to_host_path_result=`cygpath -m -p "$func_to_host_path_tmp1"` func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_cygwin_to_w32 # func_convert_path_nix_to_w32 ARG # Convert path ARG from *nix to w32 format. Requires a wine environment and # a working winepath. Returns result in func_to_host_file_result. func_convert_path_nix_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result="$func_convert_core_path_wine_to_w32_result" func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_nix_to_w32 # func_convert_path_msys_to_cygwin ARG # Convert path ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_path_msys_to_cygwin () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_msys_to_w32_result" func_to_host_path_result="$func_cygpath_result" func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_msys_to_cygwin # func_convert_path_nix_to_cygwin ARG # Convert path ARG from *nix to Cygwin format. Requires Cygwin installed in a # a wine environment, working winepath, and LT_CYGPATH set. Returns result in # func_to_host_file_result. func_convert_path_nix_to_cygwin () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # Remove leading and trailing path separator characters from # ARG. msys behavior is inconsistent here, cygpath turns them # into '.;' and ';.', and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_path_wine_to_w32_result" func_to_host_path_result="$func_cygpath_result" func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_nix_to_cygwin # func_mode_compile arg... func_mode_compile () { $opt_debug # Get the compilation command and the source file. base_compile= srcfile="$nonopt" # always keep a non-empty value in "srcfile" suppress_opt=yes suppress_output= arg_mode=normal libobj= later= pie_flag= for arg do case $arg_mode in arg ) # do not "continue". Instead, add this to base_compile lastarg="$arg" arg_mode=normal ;; target ) libobj="$arg" arg_mode=normal continue ;; normal ) # Accept any command-line options. case $arg in -o) test -n "$libobj" && \ func_fatal_error "you cannot specify \`-o' more than once" arg_mode=target continue ;; -pie | -fpie | -fPIE) func_append pie_flag " $arg" continue ;; -shared | -static | -prefer-pic | -prefer-non-pic) func_append later " $arg" continue ;; -no-suppress) suppress_opt=no continue ;; -Xcompiler) arg_mode=arg # the next one goes into the "base_compile" arg list continue # The current "srcfile" will either be retained or ;; # replaced later. I would guess that would be a bug. -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result lastarg= save_ifs="$IFS"; IFS=',' for arg in $args; do IFS="$save_ifs" func_append_quoted lastarg "$arg" done IFS="$save_ifs" func_stripname ' ' '' "$lastarg" lastarg=$func_stripname_result # Add the arguments to base_compile. func_append base_compile " $lastarg" continue ;; *) # Accept the current argument as the source file. # The previous "srcfile" becomes the current argument. # lastarg="$srcfile" srcfile="$arg" ;; esac # case $arg ;; esac # case $arg_mode # Aesthetically quote the previous argument. func_append_quoted base_compile "$lastarg" done # for arg case $arg_mode in arg) func_fatal_error "you must specify an argument for -Xcompile" ;; target) func_fatal_error "you must specify a target with \`-o'" ;; *) # Get the name of the library object. test -z "$libobj" && { func_basename "$srcfile" libobj="$func_basename_result" } ;; esac # Recognize several different file suffixes. # If the user specifies -o file.o, it is replaced with file.lo case $libobj in *.[cCFSifmso] | \ *.ada | *.adb | *.ads | *.asm | \ *.c++ | *.cc | *.ii | *.class | *.cpp | *.cxx | \ *.[fF][09]? | *.for | *.java | *.go | *.obj | *.sx | *.cu | *.cup) func_xform "$libobj" libobj=$func_xform_result ;; esac case $libobj in *.lo) func_lo2o "$libobj"; obj=$func_lo2o_result ;; *) func_fatal_error "cannot determine name of library object from \`$libobj'" ;; esac func_infer_tag $base_compile for arg in $later; do case $arg in -shared) test "$build_libtool_libs" != yes && \ func_fatal_configuration "can not build a shared library" build_old_libs=no continue ;; -static) build_libtool_libs=no build_old_libs=yes continue ;; -prefer-pic) pic_mode=yes continue ;; -prefer-non-pic) pic_mode=no continue ;; esac done func_quote_for_eval "$libobj" test "X$libobj" != "X$func_quote_for_eval_result" \ && $ECHO "X$libobj" | $GREP '[]~#^*{};<>?"'"'"' &()|`$[]' \ && func_warning "libobj name \`$libobj' may not contain shell special characters." func_dirname_and_basename "$obj" "/" "" objname="$func_basename_result" xdir="$func_dirname_result" lobj=${xdir}$objdir/$objname test -z "$base_compile" && \ func_fatal_help "you must specify a compilation command" # Delete any leftover library objects. if test "$build_old_libs" = yes; then removelist="$obj $lobj $libobj ${libobj}T" else removelist="$lobj $libobj ${libobj}T" fi # On Cygwin there's no "real" PIC flag so we must build both object types case $host_os in cygwin* | mingw* | pw32* | os2* | cegcc*) pic_mode=default ;; esac if test "$pic_mode" = no && test "$deplibs_check_method" != pass_all; then # non-PIC code in shared libraries is not supported pic_mode=default fi # Calculate the filename of the output object if compiler does # not support -o with -c if test "$compiler_c_o" = no; then output_obj=`$ECHO "$srcfile" | $SED 's%^.*/%%; s%\.[^.]*$%%'`.${objext} lockfile="$output_obj.lock" else output_obj= need_locks=no lockfile= fi # Lock this critical section if it is needed # We use this script file to make the link, it avoids creating a new file if test "$need_locks" = yes; then until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done elif test "$need_locks" = warn; then if test -f "$lockfile"; then $ECHO "\ *** ERROR, $lockfile exists and contains: `cat $lockfile 2>/dev/null` This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi func_append removelist " $output_obj" $ECHO "$srcfile" > "$lockfile" fi $opt_dry_run || $RM $removelist func_append removelist " $lockfile" trap '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' 1 2 15 func_to_tool_file "$srcfile" func_convert_file_msys_to_w32 srcfile=$func_to_tool_file_result func_quote_for_eval "$srcfile" qsrcfile=$func_quote_for_eval_result # Only build a PIC object if we are building libtool libraries. if test "$build_libtool_libs" = yes; then # Without this assignment, base_compile gets emptied. fbsd_hideous_sh_bug=$base_compile if test "$pic_mode" != no; then command="$base_compile $qsrcfile $pic_flag" else # Don't build PIC code command="$base_compile $qsrcfile" fi func_mkdir_p "$xdir$objdir" if test -z "$output_obj"; then # Place PIC objects in $objdir func_append command " -o $lobj" fi func_show_eval_locale "$command" \ 'test -n "$output_obj" && $RM $removelist; exit $EXIT_FAILURE' if test "$need_locks" = warn && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed, then go on to compile the next one if test -n "$output_obj" && test "X$output_obj" != "X$lobj"; then func_show_eval '$MV "$output_obj" "$lobj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi # Allow error messages only from the first compilation. if test "$suppress_opt" = yes; then suppress_output=' >/dev/null 2>&1' fi fi # Only build a position-dependent object if we build old libraries. if test "$build_old_libs" = yes; then if test "$pic_mode" != yes; then # Don't build PIC code command="$base_compile $qsrcfile$pie_flag" else command="$base_compile $qsrcfile $pic_flag" fi if test "$compiler_c_o" = yes; then func_append command " -o $obj" fi # Suppress compiler output if we already did a PIC compilation. func_append command "$suppress_output" func_show_eval_locale "$command" \ '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' if test "$need_locks" = warn && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed if test -n "$output_obj" && test "X$output_obj" != "X$obj"; then func_show_eval '$MV "$output_obj" "$obj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi fi $opt_dry_run || { func_write_libtool_object "$libobj" "$objdir/$objname" "$objname" # Unlock the critical section if it was locked if test "$need_locks" != no; then removelist=$lockfile $RM "$lockfile" fi } exit $EXIT_SUCCESS } $opt_help || { test "$opt_mode" = compile && func_mode_compile ${1+"$@"} } func_mode_help () { # We need to display help for each of the modes. case $opt_mode in "") # Generic help is extracted from the usage comments # at the start of this file. func_help ;; clean) $ECHO \ "Usage: $progname [OPTION]... --mode=clean RM [RM-OPTION]... FILE... Remove files from the build directory. RM is the name of the program to use to delete files associated with each FILE (typically \`/bin/rm'). RM-OPTIONS are options (such as \`-f') to be passed to RM. If FILE is a libtool library, object or program, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; compile) $ECHO \ "Usage: $progname [OPTION]... --mode=compile COMPILE-COMMAND... SOURCEFILE Compile a source file into a libtool library object. This mode accepts the following additional options: -o OUTPUT-FILE set the output file name to OUTPUT-FILE -no-suppress do not suppress compiler output for multiple passes -prefer-pic try to build PIC objects only -prefer-non-pic try to build non-PIC objects only -shared do not build a \`.o' file suitable for static linking -static only build a \`.o' file suitable for static linking -Wc,FLAG pass FLAG directly to the compiler COMPILE-COMMAND is a command to be used in creating a \`standard' object file from the given SOURCEFILE. The output file name is determined by removing the directory component from SOURCEFILE, then substituting the C source code suffix \`.c' with the library object suffix, \`.lo'." ;; execute) $ECHO \ "Usage: $progname [OPTION]... --mode=execute COMMAND [ARGS]... Automatically set library path, then run a program. This mode accepts the following additional options: -dlopen FILE add the directory containing FILE to the library path This mode sets the library path environment variable according to \`-dlopen' flags. If any of the ARGS are libtool executable wrappers, then they are translated into their corresponding uninstalled binary, and any of their required library directories are added to the library path. Then, COMMAND is executed, with ARGS as arguments." ;; finish) $ECHO \ "Usage: $progname [OPTION]... --mode=finish [LIBDIR]... Complete the installation of libtool libraries. Each LIBDIR is a directory that contains libtool libraries. The commands that this mode executes may require superuser privileges. Use the \`--dry-run' option if you just want to see what would be executed." ;; install) $ECHO \ "Usage: $progname [OPTION]... --mode=install INSTALL-COMMAND... Install executables or libraries. INSTALL-COMMAND is the installation command. The first component should be either the \`install' or \`cp' program. The following components of INSTALL-COMMAND are treated specially: -inst-prefix-dir PREFIX-DIR Use PREFIX-DIR as a staging area for installation The rest of the components are interpreted as arguments to that command (only BSD-compatible install options are recognized)." ;; link) $ECHO \ "Usage: $progname [OPTION]... --mode=link LINK-COMMAND... Link object files or libraries together to form another library, or to create an executable program. LINK-COMMAND is a command using the C compiler that you would use to create a program from several object files. The following components of LINK-COMMAND are treated specially: -all-static do not do any dynamic linking at all -avoid-version do not add a version suffix if possible -bindir BINDIR specify path to binaries directory (for systems where libraries must be found in the PATH setting at runtime) -dlopen FILE \`-dlpreopen' FILE if it cannot be dlopened at runtime -dlpreopen FILE link in FILE and add its symbols to lt_preloaded_symbols -export-dynamic allow symbols from OUTPUT-FILE to be resolved with dlsym(3) -export-symbols SYMFILE try to export only the symbols listed in SYMFILE -export-symbols-regex REGEX try to export only the symbols matching REGEX -LLIBDIR search LIBDIR for required installed libraries -lNAME OUTPUT-FILE requires the installed library libNAME -module build a library that can dlopened -no-fast-install disable the fast-install mode -no-install link a not-installable executable -no-undefined declare that a library does not refer to external symbols -o OUTPUT-FILE create OUTPUT-FILE from the specified objects -objectlist FILE Use a list of object files found in FILE to specify objects -precious-files-regex REGEX don't remove output files matching REGEX -release RELEASE specify package release information -rpath LIBDIR the created library will eventually be installed in LIBDIR -R[ ]LIBDIR add LIBDIR to the runtime path of programs and libraries -shared only do dynamic linking of libtool libraries -shrext SUFFIX override the standard shared library file extension -static do not do any dynamic linking of uninstalled libtool libraries -static-libtool-libs do not do any dynamic linking of libtool libraries -version-info CURRENT[:REVISION[:AGE]] specify library version info [each variable defaults to 0] -weak LIBNAME declare that the target provides the LIBNAME interface -Wc,FLAG -Xcompiler FLAG pass linker-specific FLAG directly to the compiler -Wl,FLAG -Xlinker FLAG pass linker-specific FLAG directly to the linker -XCClinker FLAG pass link-specific FLAG to the compiler driver (CC) All other options (arguments beginning with \`-') are ignored. Every other argument is treated as a filename. Files ending in \`.la' are treated as uninstalled libtool libraries, other files are standard or library object files. If the OUTPUT-FILE ends in \`.la', then a libtool library is created, only library objects (\`.lo' files) may be specified, and \`-rpath' is required, except when creating a convenience library. If OUTPUT-FILE ends in \`.a' or \`.lib', then a standard library is created using \`ar' and \`ranlib', or on Windows using \`lib'. If OUTPUT-FILE ends in \`.lo' or \`.${objext}', then a reloadable object file is created, otherwise an executable program is created." ;; uninstall) $ECHO \ "Usage: $progname [OPTION]... --mode=uninstall RM [RM-OPTION]... FILE... Remove libraries from an installation directory. RM is the name of the program to use to delete files associated with each FILE (typically \`/bin/rm'). RM-OPTIONS are options (such as \`-f') to be passed to RM. If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) func_fatal_help "invalid operation mode \`$opt_mode'" ;; esac echo $ECHO "Try \`$progname --help' for more information about other modes." } # Now that we've collected a possible --mode arg, show help if necessary if $opt_help; then if test "$opt_help" = :; then func_mode_help else { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do func_mode_help done } | sed -n '1p; 2,$s/^Usage:/ or: /p' { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do echo func_mode_help done } | sed '1d /^When reporting/,/^Report/{ H d } $x /information about other modes/d /more detailed .*MODE/d s/^Usage:.*--mode=\([^ ]*\) .*/Description of \1 mode:/' fi exit $? fi # func_mode_execute arg... func_mode_execute () { $opt_debug # The first argument is the command name. cmd="$nonopt" test -z "$cmd" && \ func_fatal_help "you must specify a COMMAND" # Handle -dlopen flags immediately. for file in $opt_dlopen; do test -f "$file" \ || func_fatal_help "\`$file' is not a file" dir= case $file in *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "\`$lib' is not a valid libtool archive" # Read the libtool library. dlname= library_names= func_source "$file" # Skip this library if it cannot be dlopened. if test -z "$dlname"; then # Warn if it was a shared library. test -n "$library_names" && \ func_warning "\`$file' was not linked with \`-export-dynamic'" continue fi func_dirname "$file" "" "." dir="$func_dirname_result" if test -f "$dir/$objdir/$dlname"; then func_append dir "/$objdir" else if test ! -f "$dir/$dlname"; then func_fatal_error "cannot find \`$dlname' in \`$dir' or \`$dir/$objdir'" fi fi ;; *.lo) # Just add the directory containing the .lo file. func_dirname "$file" "" "." dir="$func_dirname_result" ;; *) func_warning "\`-dlopen' is ignored for non-libtool libraries and objects" continue ;; esac # Get the absolute pathname. absdir=`cd "$dir" && pwd` test -n "$absdir" && dir="$absdir" # Now add the directory to shlibpath_var. if eval "test -z \"\$$shlibpath_var\""; then eval "$shlibpath_var=\"\$dir\"" else eval "$shlibpath_var=\"\$dir:\$$shlibpath_var\"" fi done # This variable tells wrapper scripts just to set shlibpath_var # rather than running their programs. libtool_execute_magic="$magic" # Check if any of the arguments is a wrapper script. args= for file do case $file in -* | *.la | *.lo ) ;; *) # Do a test to see if this is really a libtool program. if func_ltwrapper_script_p "$file"; then func_source "$file" # Transform arg to wrapped name. file="$progdir/$program" elif func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" func_source "$func_ltwrapper_scriptname_result" # Transform arg to wrapped name. file="$progdir/$program" fi ;; esac # Quote arguments (to preserve shell metacharacters). func_append_quoted args "$file" done if test "X$opt_dry_run" = Xfalse; then if test -n "$shlibpath_var"; then # Export the shlibpath_var. eval "export $shlibpath_var" fi # Restore saved environment variables for lt_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test \"\${save_$lt_var+set}\" = set; then $lt_var=\$save_$lt_var; export $lt_var else $lt_unset $lt_var fi" done # Now prepare to actually exec the command. exec_cmd="\$cmd$args" else # Display what would be done. if test -n "$shlibpath_var"; then eval "\$ECHO \"\$shlibpath_var=\$$shlibpath_var\"" echo "export $shlibpath_var" fi $ECHO "$cmd$args" exit $EXIT_SUCCESS fi } test "$opt_mode" = execute && func_mode_execute ${1+"$@"} # func_mode_finish arg... func_mode_finish () { $opt_debug libs= libdirs= admincmds= for opt in "$nonopt" ${1+"$@"} do if test -d "$opt"; then func_append libdirs " $opt" elif test -f "$opt"; then if func_lalib_unsafe_p "$opt"; then func_append libs " $opt" else func_warning "\`$opt' is not a valid libtool archive" fi else func_fatal_error "invalid argument \`$opt'" fi done if test -n "$libs"; then if test -n "$lt_sysroot"; then sysroot_regex=`$ECHO "$lt_sysroot" | $SED "$sed_make_literal_regex"` sysroot_cmd="s/\([ ']\)$sysroot_regex/\1/g;" else sysroot_cmd= fi # Remove sysroot references if $opt_dry_run; then for lib in $libs; do echo "removing references to $lt_sysroot and \`=' prefixes from $lib" done else tmpdir=`func_mktempdir` for lib in $libs; do sed -e "${sysroot_cmd} s/\([ ']-[LR]\)=/\1/g; s/\([ ']\)=/\1/g" $lib \ > $tmpdir/tmp-la mv -f $tmpdir/tmp-la $lib done ${RM}r "$tmpdir" fi fi if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then for libdir in $libdirs; do if test -n "$finish_cmds"; then # Do each command in the finish commands. func_execute_cmds "$finish_cmds" 'admincmds="$admincmds '"$cmd"'"' fi if test -n "$finish_eval"; then # Do the single finish_eval. eval cmds=\"$finish_eval\" $opt_dry_run || eval "$cmds" || func_append admincmds " $cmds" fi done fi # Exit here if they wanted silent mode. $opt_silent && exit $EXIT_SUCCESS if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then echo "----------------------------------------------------------------------" echo "Libraries have been installed in:" for libdir in $libdirs; do $ECHO " $libdir" done echo echo "If you ever happen to want to link against installed libraries" echo "in a given directory, LIBDIR, you must either use libtool, and" echo "specify the full pathname of the library, or use the \`-LLIBDIR'" echo "flag during linking and do at least one of the following:" if test -n "$shlibpath_var"; then echo " - add LIBDIR to the \`$shlibpath_var' environment variable" echo " during execution" fi if test -n "$runpath_var"; then echo " - add LIBDIR to the \`$runpath_var' environment variable" echo " during linking" fi if test -n "$hardcode_libdir_flag_spec"; then libdir=LIBDIR eval flag=\"$hardcode_libdir_flag_spec\" $ECHO " - use the \`$flag' linker flag" fi if test -n "$admincmds"; then $ECHO " - have your system administrator run these commands:$admincmds" fi if test -f /etc/ld.so.conf; then echo " - have your system administrator add LIBDIR to \`/etc/ld.so.conf'" fi echo echo "See any operating system documentation about shared libraries for" case $host in solaris2.[6789]|solaris2.1[0-9]) echo "more information, such as the ld(1), crle(1) and ld.so(8) manual" echo "pages." ;; *) echo "more information, such as the ld(1) and ld.so(8) manual pages." ;; esac echo "----------------------------------------------------------------------" fi exit $EXIT_SUCCESS } test "$opt_mode" = finish && func_mode_finish ${1+"$@"} # func_mode_install arg... func_mode_install () { $opt_debug # There may be an optional sh(1) argument at the beginning of # install_prog (especially on Windows NT). if test "$nonopt" = "$SHELL" || test "$nonopt" = /bin/sh || # Allow the use of GNU shtool's install command. case $nonopt in *shtool*) :;; *) false;; esac; then # Aesthetically quote it. func_quote_for_eval "$nonopt" install_prog="$func_quote_for_eval_result " arg=$1 shift else install_prog= arg=$nonopt fi # The real first argument should be the name of the installation program. # Aesthetically quote it. func_quote_for_eval "$arg" func_append install_prog "$func_quote_for_eval_result" install_shared_prog=$install_prog case " $install_prog " in *[\\\ /]cp\ *) install_cp=: ;; *) install_cp=false ;; esac # We need to accept at least all the BSD install flags. dest= files= opts= prev= install_type= isdir=no stripme= no_mode=: for arg do arg2= if test -n "$dest"; then func_append files " $dest" dest=$arg continue fi case $arg in -d) isdir=yes ;; -f) if $install_cp; then :; else prev=$arg fi ;; -g | -m | -o) prev=$arg ;; -s) stripme=" -s" continue ;; -*) ;; *) # If the previous option needed an argument, then skip it. if test -n "$prev"; then if test "x$prev" = x-m && test -n "$install_override_mode"; then arg2=$install_override_mode no_mode=false fi prev= else dest=$arg continue fi ;; esac # Aesthetically quote the argument. func_quote_for_eval "$arg" func_append install_prog " $func_quote_for_eval_result" if test -n "$arg2"; then func_quote_for_eval "$arg2" fi func_append install_shared_prog " $func_quote_for_eval_result" done test -z "$install_prog" && \ func_fatal_help "you must specify an install program" test -n "$prev" && \ func_fatal_help "the \`$prev' option requires an argument" if test -n "$install_override_mode" && $no_mode; then if $install_cp; then :; else func_quote_for_eval "$install_override_mode" func_append install_shared_prog " -m $func_quote_for_eval_result" fi fi if test -z "$files"; then if test -z "$dest"; then func_fatal_help "no file or destination specified" else func_fatal_help "you must specify a destination" fi fi # Strip any trailing slash from the destination. func_stripname '' '/' "$dest" dest=$func_stripname_result # Check to see that the destination is a directory. test -d "$dest" && isdir=yes if test "$isdir" = yes; then destdir="$dest" destname= else func_dirname_and_basename "$dest" "" "." destdir="$func_dirname_result" destname="$func_basename_result" # Not a directory, so check to see that there is only one file specified. set dummy $files; shift test "$#" -gt 1 && \ func_fatal_help "\`$dest' is not a directory" fi case $destdir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) for file in $files; do case $file in *.lo) ;; *) func_fatal_help "\`$destdir' must be an absolute directory name" ;; esac done ;; esac # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic="$magic" staticlibs= future_libdirs= current_libdirs= for file in $files; do # Do each installation. case $file in *.$libext) # Do the static libraries later. func_append staticlibs " $file" ;; *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "\`$file' is not a valid libtool archive" library_names= old_library= relink_command= func_source "$file" # Add the libdir to current_libdirs if it is the destination. if test "X$destdir" = "X$libdir"; then case "$current_libdirs " in *" $libdir "*) ;; *) func_append current_libdirs " $libdir" ;; esac else # Note the libdir as a future libdir. case "$future_libdirs " in *" $libdir "*) ;; *) func_append future_libdirs " $libdir" ;; esac fi func_dirname "$file" "/" "" dir="$func_dirname_result" func_append dir "$objdir" if test -n "$relink_command"; then # Determine the prefix the user has applied to our future dir. inst_prefix_dir=`$ECHO "$destdir" | $SED -e "s%$libdir\$%%"` # Don't allow the user to place us outside of our expected # location b/c this prevents finding dependent libraries that # are installed to the same prefix. # At present, this check doesn't affect windows .dll's that # are installed into $libdir/../bin (currently, that works fine) # but it's something to keep an eye on. test "$inst_prefix_dir" = "$destdir" && \ func_fatal_error "error: cannot install \`$file' to a directory not ending in $libdir" if test -n "$inst_prefix_dir"; then # Stick the inst_prefix_dir data into the link command. relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%-inst-prefix-dir $inst_prefix_dir%"` else relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%%"` fi func_warning "relinking \`$file'" func_show_eval "$relink_command" \ 'func_fatal_error "error: relink \`$file'\'' with the above command before installing it"' fi # See the names of the shared library. set dummy $library_names; shift if test -n "$1"; then realname="$1" shift srcname="$realname" test -n "$relink_command" && srcname="$realname"T # Install the shared library and build the symlinks. func_show_eval "$install_shared_prog $dir/$srcname $destdir/$realname" \ 'exit $?' tstripme="$stripme" case $host_os in cygwin* | mingw* | pw32* | cegcc*) case $realname in *.dll.a) tstripme="" ;; esac ;; esac if test -n "$tstripme" && test -n "$striplib"; then func_show_eval "$striplib $destdir/$realname" 'exit $?' fi if test "$#" -gt 0; then # Delete the old symlinks, and create new ones. # Try `ln -sf' first, because the `ln' binary might depend on # the symlink we replace! Solaris /bin/ln does not understand -f, # so we also need to try rm && ln -s. for linkname do test "$linkname" != "$realname" \ && func_show_eval "(cd $destdir && { $LN_S -f $realname $linkname || { $RM $linkname && $LN_S $realname $linkname; }; })" done fi # Do each command in the postinstall commands. lib="$destdir/$realname" func_execute_cmds "$postinstall_cmds" 'exit $?' fi # Install the pseudo-library for information purposes. func_basename "$file" name="$func_basename_result" instname="$dir/$name"i func_show_eval "$install_prog $instname $destdir/$name" 'exit $?' # Maybe install the static library, too. test -n "$old_library" && func_append staticlibs " $dir/$old_library" ;; *.lo) # Install (i.e. copy) a libtool object. # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile="$destdir/$destname" else func_basename "$file" destfile="$func_basename_result" destfile="$destdir/$destfile" fi # Deduce the name of the destination old-style object file. case $destfile in *.lo) func_lo2o "$destfile" staticdest=$func_lo2o_result ;; *.$objext) staticdest="$destfile" destfile= ;; *) func_fatal_help "cannot copy a libtool object to \`$destfile'" ;; esac # Install the libtool object if requested. test -n "$destfile" && \ func_show_eval "$install_prog $file $destfile" 'exit $?' # Install the old object if enabled. if test "$build_old_libs" = yes; then # Deduce the name of the old-style object file. func_lo2o "$file" staticobj=$func_lo2o_result func_show_eval "$install_prog \$staticobj \$staticdest" 'exit $?' fi exit $EXIT_SUCCESS ;; *) # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile="$destdir/$destname" else func_basename "$file" destfile="$func_basename_result" destfile="$destdir/$destfile" fi # If the file is missing, and there is a .exe on the end, strip it # because it is most likely a libtool script we actually want to # install stripped_ext="" case $file in *.exe) if test ! -f "$file"; then func_stripname '' '.exe' "$file" file=$func_stripname_result stripped_ext=".exe" fi ;; esac # Do a test to see if this is really a libtool program. case $host in *cygwin* | *mingw*) if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" wrapper=$func_ltwrapper_scriptname_result else func_stripname '' '.exe' "$file" wrapper=$func_stripname_result fi ;; *) wrapper=$file ;; esac if func_ltwrapper_script_p "$wrapper"; then notinst_deplibs= relink_command= func_source "$wrapper" # Check the variables that should have been set. test -z "$generated_by_libtool_version" && \ func_fatal_error "invalid libtool wrapper script \`$wrapper'" finalize=yes for lib in $notinst_deplibs; do # Check to see that each library is installed. libdir= if test -f "$lib"; then func_source "$lib" fi libfile="$libdir/"`$ECHO "$lib" | $SED 's%^.*/%%g'` ### testsuite: skip nested quoting test if test -n "$libdir" && test ! -f "$libfile"; then func_warning "\`$lib' has not been installed in \`$libdir'" finalize=no fi done relink_command= func_source "$wrapper" outputname= if test "$fast_install" = no && test -n "$relink_command"; then $opt_dry_run || { if test "$finalize" = yes; then tmpdir=`func_mktempdir` func_basename "$file$stripped_ext" file="$func_basename_result" outputname="$tmpdir/$file" # Replace the output file specification. relink_command=`$ECHO "$relink_command" | $SED 's%@OUTPUT@%'"$outputname"'%g'` $opt_silent || { func_quote_for_expand "$relink_command" eval "func_echo $func_quote_for_expand_result" } if eval "$relink_command"; then : else func_error "error: relink \`$file' with the above command before installing it" $opt_dry_run || ${RM}r "$tmpdir" continue fi file="$outputname" else func_warning "cannot relink \`$file'" fi } else # Install the binary that we compiled earlier. file=`$ECHO "$file$stripped_ext" | $SED "s%\([^/]*\)$%$objdir/\1%"` fi fi # remove .exe since cygwin /usr/bin/install will append another # one anyway case $install_prog,$host in */usr/bin/install*,*cygwin*) case $file:$destfile in *.exe:*.exe) # this is ok ;; *.exe:*) destfile=$destfile.exe ;; *:*.exe) func_stripname '' '.exe' "$destfile" destfile=$func_stripname_result ;; esac ;; esac func_show_eval "$install_prog\$stripme \$file \$destfile" 'exit $?' $opt_dry_run || if test -n "$outputname"; then ${RM}r "$tmpdir" fi ;; esac done for file in $staticlibs; do func_basename "$file" name="$func_basename_result" # Set up the ranlib parameters. oldlib="$destdir/$name" func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result func_show_eval "$install_prog \$file \$oldlib" 'exit $?' if test -n "$stripme" && test -n "$old_striplib"; then func_show_eval "$old_striplib $tool_oldlib" 'exit $?' fi # Do each command in the postinstall commands. func_execute_cmds "$old_postinstall_cmds" 'exit $?' done test -n "$future_libdirs" && \ func_warning "remember to run \`$progname --finish$future_libdirs'" if test -n "$current_libdirs"; then # Maybe just do a dry run. $opt_dry_run && current_libdirs=" -n$current_libdirs" exec_cmd='$SHELL $progpath $preserve_args --finish$current_libdirs' else exit $EXIT_SUCCESS fi } test "$opt_mode" = install && func_mode_install ${1+"$@"} # func_generate_dlsyms outputname originator pic_p # Extract symbols from dlprefiles and create ${outputname}S.o with # a dlpreopen symbol table. func_generate_dlsyms () { $opt_debug my_outputname="$1" my_originator="$2" my_pic_p="${3-no}" my_prefix=`$ECHO "$my_originator" | sed 's%[^a-zA-Z0-9]%_%g'` my_dlsyms= if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then if test -n "$NM" && test -n "$global_symbol_pipe"; then my_dlsyms="${my_outputname}S.c" else func_error "not configured to extract global symbols from dlpreopened files" fi fi if test -n "$my_dlsyms"; then case $my_dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist="$output_objdir/${my_outputname}.nm" func_show_eval "$RM $nlist ${nlist}S ${nlist}T" # Parse the name list into a source file. func_verbose "creating $output_objdir/$my_dlsyms" $opt_dry_run || $ECHO > "$output_objdir/$my_dlsyms" "\ /* $my_dlsyms - symbol resolution table for \`$my_outputname' dlsym emulation. */ /* Generated by $PROGRAM (GNU $PACKAGE$TIMESTAMP) $VERSION */ #ifdef __cplusplus extern \"C\" { #endif #if defined(__GNUC__) && (((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4)) || (__GNUC__ > 4)) #pragma GCC diagnostic ignored \"-Wstrict-prototypes\" #endif /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif /* External symbol declarations for the compiler. */\ " if test "$dlself" = yes; then func_verbose "generating symbol list for \`$output'" $opt_dry_run || echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$ECHO "$objs$old_deplibs" | $SP2NL | $SED "$lo2o" | $NL2SP` for progfile in $progfiles; do func_to_tool_file "$progfile" func_convert_file_msys_to_w32 func_verbose "extracting global C symbols from \`$func_to_tool_file_result'" $opt_dry_run || eval "$NM $func_to_tool_file_result | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $opt_dry_run || { eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi if test -n "$export_symbols_regex"; then $opt_dry_run || { eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols="$output_objdir/$outputname.exp" $opt_dry_run || { $RM $export_symbols eval "${SED} -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac } else $opt_dry_run || { eval "${SED} -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' eval '$GREP -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac } fi fi for dlprefile in $dlprefiles; do func_verbose "extracting global C symbols from \`$dlprefile'" func_basename "$dlprefile" name="$func_basename_result" case $host in *cygwin* | *mingw* | *cegcc* ) # if an import library, we need to obtain dlname if func_win32_import_lib_p "$dlprefile"; then func_tr_sh "$dlprefile" eval "curr_lafile=\$libfile_$func_tr_sh_result" dlprefile_dlbasename="" if test -n "$curr_lafile" && func_lalib_p "$curr_lafile"; then # Use subshell, to avoid clobbering current variable values dlprefile_dlname=`source "$curr_lafile" && echo "$dlname"` if test -n "$dlprefile_dlname" ; then func_basename "$dlprefile_dlname" dlprefile_dlbasename="$func_basename_result" else # no lafile. user explicitly requested -dlpreopen . $sharedlib_from_linklib_cmd "$dlprefile" dlprefile_dlbasename=$sharedlib_from_linklib_result fi fi $opt_dry_run || { if test -n "$dlprefile_dlbasename" ; then eval '$ECHO ": $dlprefile_dlbasename" >> "$nlist"' else func_warning "Could not compute DLL name from $name" eval '$ECHO ": $name " >> "$nlist"' fi func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe | $SED -e '/I __imp/d' -e 's/I __nm_/D /;s/_nm__//' >> '$nlist'" } else # not an import lib $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } fi ;; *) $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } ;; esac done $opt_dry_run || { # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $MV "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if $GREP -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else $GREP -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$my_dlsyms"' else echo '/* NONE */' >> "$output_objdir/$my_dlsyms" fi echo >> "$output_objdir/$my_dlsyms" "\ /* The mapping between symbol names and symbols. */ typedef struct { const char *name; void *address; } lt_dlsymlist; extern LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[]; LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[] = {\ { \"$my_originator\", (void *) 0 }," case $need_lib_prefix in no) eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; *) eval "$global_symbol_to_c_name_address_lib_prefix" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; esac echo >> "$output_objdir/$my_dlsyms" "\ {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_${my_prefix}_LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " } # !$opt_dry_run pic_flag_for_symtable= case "$compile_command " in *" -static "*) ;; *) case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. The problem exists in # FreeBSD 2.2.6 and is fixed in FreeBSD 3.1. *-*-freebsd2.*|*-*-freebsd3.0*|*-*-freebsdelf3.0*) pic_flag_for_symtable=" $pic_flag -DFREEBSD_WORKAROUND" ;; *-*-hpux*) pic_flag_for_symtable=" $pic_flag" ;; *) if test "X$my_pic_p" != Xno; then pic_flag_for_symtable=" $pic_flag" fi ;; esac ;; esac symtab_cflags= for arg in $LTCFLAGS; do case $arg in -pie | -fpie | -fPIE) ;; *) func_append symtab_cflags " $arg" ;; esac done # Now compile the dynamic symbol file. func_show_eval '(cd $output_objdir && $LTCC$symtab_cflags -c$no_builtin_flag$pic_flag_for_symtable "$my_dlsyms")' 'exit $?' # Clean up the generated files. func_show_eval '$RM "$output_objdir/$my_dlsyms" "$nlist" "${nlist}S" "${nlist}T"' # Transform the symbol file into the correct name. symfileobj="$output_objdir/${my_outputname}S.$objext" case $host in *cygwin* | *mingw* | *cegcc* ) if test -f "$output_objdir/$my_outputname.def"; then compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` else compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` fi ;; *) compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` ;; esac ;; *) func_fatal_error "unknown suffix for \`$my_dlsyms'" ;; esac else # We keep going just in case the user didn't refer to # lt_preloaded_symbols. The linker will fail if global_symbol_pipe # really was required. # Nullify the symbol file. compile_command=`$ECHO "$compile_command" | $SED "s% @SYMFILE@%%"` finalize_command=`$ECHO "$finalize_command" | $SED "s% @SYMFILE@%%"` fi } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. # Despite the name, also deal with 64 bit binaries. func_win32_libid () { $opt_debug win32_libid_type="unknown" win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static # Keep the egrep pattern in sync with the one in _LT_CHECK_MAGIC_METHOD. if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | $EGREP 'file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' >/dev/null; then func_to_tool_file "$1" func_convert_file_msys_to_w32 win32_nmres=`eval $NM -f posix -A \"$func_to_tool_file_result\" | $SED -n -e ' 1,100{ / I /{ s,.*,import, p q } }'` case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $ECHO "$win32_libid_type" } # func_cygming_dll_for_implib ARG # # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib () { $opt_debug sharedlib_from_linklib_result=`$DLLTOOL --identify-strict --identify "$1"` } # func_cygming_dll_for_implib_fallback_core SECTION_NAME LIBNAMEs # # The is the core of a fallback implementation of a # platform-specific function to extract the name of the # DLL associated with the specified import library LIBNAME. # # SECTION_NAME is either .idata$6 or .idata$7, depending # on the platform and compiler that created the implib. # # Echos the name of the DLL associated with the # specified import library. func_cygming_dll_for_implib_fallback_core () { $opt_debug match_literal=`$ECHO "$1" | $SED "$sed_make_literal_regex"` $OBJDUMP -s --section "$1" "$2" 2>/dev/null | $SED '/^Contents of section '"$match_literal"':/{ # Place marker at beginning of archive member dllname section s/.*/====MARK====/ p d } # These lines can sometimes be longer than 43 characters, but # are always uninteresting /:[ ]*file format pe[i]\{,1\}-/d /^In archive [^:]*:/d # Ensure marker is printed /^====MARK====/p # Remove all lines with less than 43 characters /^.\{43\}/!d # From remaining lines, remove first 43 characters s/^.\{43\}//' | $SED -n ' # Join marker and all lines until next marker into a single line /^====MARK====/ b para H $ b para b :para x s/\n//g # Remove the marker s/^====MARK====// # Remove trailing dots and whitespace s/[\. \t]*$// # Print /./p' | # we now have a list, one entry per line, of the stringified # contents of the appropriate section of all members of the # archive which possess that section. Heuristic: eliminate # all those which have a first or second character that is # a '.' (that is, objdump's representation of an unprintable # character.) This should work for all archives with less than # 0x302f exports -- but will fail for DLLs whose name actually # begins with a literal '.' or a single character followed by # a '.'. # # Of those that remain, print the first one. $SED -e '/^\./d;/^.\./d;q' } # func_cygming_gnu_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is a GNU/binutils-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_gnu_implib_p () { $opt_debug func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_gnu_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $EGREP ' (_head_[A-Za-z0-9_]+_[ad]l*|[A-Za-z0-9_]+_[ad]l*_iname)$'` test -n "$func_cygming_gnu_implib_tmp" } # func_cygming_ms_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is an MS-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_ms_implib_p () { $opt_debug func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_ms_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $GREP '_NULL_IMPORT_DESCRIPTOR'` test -n "$func_cygming_ms_implib_tmp" } # func_cygming_dll_for_implib_fallback ARG # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # # This fallback implementation is for use when $DLLTOOL # does not support the --identify-strict option. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib_fallback () { $opt_debug if func_cygming_gnu_implib_p "$1" ; then # binutils import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$7' "$1"` elif func_cygming_ms_implib_p "$1" ; then # ms-generated import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$6' "$1"` else # unknown sharedlib_from_linklib_result="" fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { $opt_debug f_ex_an_ar_dir="$1"; shift f_ex_an_ar_oldlib="$1" if test "$lock_old_archive_extraction" = yes; then lockfile=$f_ex_an_ar_oldlib.lock until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done fi func_show_eval "(cd \$f_ex_an_ar_dir && $AR x \"\$f_ex_an_ar_oldlib\")" \ 'stat=$?; rm -f "$lockfile"; exit $stat' if test "$lock_old_archive_extraction" = yes; then $opt_dry_run || rm -f "$lockfile" fi if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else func_fatal_error "object name conflicts in archive: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" fi } # func_extract_archives gentop oldlib ... func_extract_archives () { $opt_debug my_gentop="$1"; shift my_oldlibs=${1+"$@"} my_oldobjs="" my_xlib="" my_xabs="" my_xdir="" for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs="$my_xlib" ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac func_basename "$my_xlib" my_xlib="$func_basename_result" my_xlib_u=$my_xlib while :; do case " $extracted_archives " in *" $my_xlib_u "*) func_arith $extracted_serial + 1 extracted_serial=$func_arith_result my_xlib_u=lt$extracted_serial-$my_xlib ;; *) break ;; esac done extracted_archives="$extracted_archives $my_xlib_u" my_xdir="$my_gentop/$my_xlib_u" func_mkdir_p "$my_xdir" case $host in *-darwin*) func_verbose "Extracting $my_xabs" # Do not bother doing anything if just a dry run $opt_dry_run || { darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` darwin_base_archive=`basename "$darwin_archive"` darwin_arches=`$LIPO -info "$darwin_archive" 2>/dev/null | $GREP Architectures 2>/dev/null || true` if test -n "$darwin_arches"; then darwin_arches=`$ECHO "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= func_verbose "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches ; do func_mkdir_p "unfat-$$/${darwin_base_archive}-${darwin_arch}" $LIPO -thin $darwin_arch -output "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" "${darwin_archive}" cd "unfat-$$/${darwin_base_archive}-${darwin_arch}" func_extract_an_archive "`pwd`" "${darwin_base_archive}" cd "$darwin_curdir" $RM "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" done # $darwin_arches ## Okay now we've a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print | $SED -e "$basename" | sort -u` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | sort | $NL2SP` $LIPO -create -output "$darwin_file" $darwin_files done # $darwin_filelist $RM -rf unfat-$$ cd "$darwin_orig_dir" else cd $darwin_orig_dir func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches } # !$opt_dry_run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | sort | $NL2SP` done func_extract_archives_result="$my_oldobjs" } # func_emit_wrapper [arg=no] # # Emit a libtool wrapper script on stdout. # Don't directly open a file because we may want to # incorporate the script contents within a cygwin/mingw # wrapper executable. Must ONLY be called from within # func_mode_link because it depends on a number of variables # set therein. # # ARG is the value that the WRAPPER_SCRIPT_BELONGS_IN_OBJDIR # variable will take. If 'yes', then the emitted script # will assume that the directory in which it is stored is # the $objdir directory. This is a cygwin/mingw-specific # behavior. func_emit_wrapper () { func_emit_wrapper_arg1=${1-no} $ECHO "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM (GNU $PACKAGE$TIMESTAMP) $VERSION # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='$sed_quote_subst' # Be Bourne compatible if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then emulate sh NULLCMD=: # Zsh 3.x and 4.x performs word splitting on \${1+\"\$@\"}, which # is contrary to our usage. Disable this feature. alias -g '\${1+\"\$@\"}'='\"\$@\"' setopt NO_GLOB_SUBST else case \`(set -o) 2>/dev/null\` in *posix*) set -o posix;; esac fi BIN_SH=xpg4; export BIN_SH # for Tru64 DUALCASE=1; export DUALCASE # for MKS sh # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH relink_command=\"$relink_command\" # This environment variable determines our operation mode. if test \"\$libtool_install_magic\" = \"$magic\"; then # install mode needs the following variables: generated_by_libtool_version='$macro_version' notinst_deplibs='$notinst_deplibs' else # When we are sourced in execute mode, \$file and \$ECHO are already set. if test \"\$libtool_execute_magic\" != \"$magic\"; then file=\"\$0\"" qECHO=`$ECHO "$ECHO" | $SED "$sed_quote_subst"` $ECHO "\ # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } ECHO=\"$qECHO\" fi # Very basic option parsing. These options are (a) specific to # the libtool wrapper, (b) are identical between the wrapper # /script/ and the wrapper /executable/ which is used only on # windows platforms, and (c) all begin with the string "--lt-" # (application programs are unlikely to have options which match # this pattern). # # There are only two supported options: --lt-debug and # --lt-dump-script. There is, deliberately, no --lt-help. # # The first argument to this parsing function should be the # script's $0 value, followed by "$@". lt_option_debug= func_parse_lt_options () { lt_script_arg0=\$0 shift for lt_opt do case \"\$lt_opt\" in --lt-debug) lt_option_debug=1 ;; --lt-dump-script) lt_dump_D=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%/[^/]*$%%'\` test \"X\$lt_dump_D\" = \"X\$lt_script_arg0\" && lt_dump_D=. lt_dump_F=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%^.*/%%'\` cat \"\$lt_dump_D/\$lt_dump_F\" exit 0 ;; --lt-*) \$ECHO \"Unrecognized --lt- option: '\$lt_opt'\" 1>&2 exit 1 ;; esac done # Print the debug banner immediately: if test -n \"\$lt_option_debug\"; then echo \"${outputname}:${output}:\${LINENO}: libtool wrapper (GNU $PACKAGE$TIMESTAMP) $VERSION\" 1>&2 fi } # Used when --lt-debug. Prints its arguments to stdout # (redirection is the responsibility of the caller) func_lt_dump_args () { lt_dump_args_N=1; for lt_arg do \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[\$lt_dump_args_N]: \$lt_arg\" lt_dump_args_N=\`expr \$lt_dump_args_N + 1\` done } # Core function for launching the target application func_exec_program_core () { " case $host in # Backslashes separate directories on plain windows *-*-mingw | *-*-os2* | *-cegcc*) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[0]: \$progdir\\\\\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir\\\\\$program\" \${1+\"\$@\"} " ;; *) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[0]: \$progdir/\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir/\$program\" \${1+\"\$@\"} " ;; esac $ECHO "\ \$ECHO \"\$0: cannot exec \$program \$*\" 1>&2 exit 1 } # A function to encapsulate launching the target application # Strips options in the --lt-* namespace from \$@ and # launches target application with the remaining arguments. func_exec_program () { case \" \$* \" in *\\ --lt-*) for lt_wr_arg do case \$lt_wr_arg in --lt-*) ;; *) set x \"\$@\" \"\$lt_wr_arg\"; shift;; esac shift done ;; esac func_exec_program_core \${1+\"\$@\"} } # Parse options func_parse_lt_options \"\$0\" \${1+\"\$@\"} # Find the directory that this script lives in. thisdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*$%%'\` test \"x\$thisdir\" = \"x\$file\" && thisdir=. # Follow symbolic links until we get to the real thisdir. file=\`ls -ld \"\$file\" | $SED -n 's/.*-> //p'\` while test -n \"\$file\"; do destdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*\$%%'\` # If there was a directory component, then change thisdir. if test \"x\$destdir\" != \"x\$file\"; then case \"\$destdir\" in [\\\\/]* | [A-Za-z]:[\\\\/]*) thisdir=\"\$destdir\" ;; *) thisdir=\"\$thisdir/\$destdir\" ;; esac fi file=\`\$ECHO \"\$file\" | $SED 's%^.*/%%'\` file=\`ls -ld \"\$thisdir/\$file\" | $SED -n 's/.*-> //p'\` done # Usually 'no', except on cygwin/mingw when embedded into # the cwrapper. WRAPPER_SCRIPT_BELONGS_IN_OBJDIR=$func_emit_wrapper_arg1 if test \"\$WRAPPER_SCRIPT_BELONGS_IN_OBJDIR\" = \"yes\"; then # special case for '.' if test \"\$thisdir\" = \".\"; then thisdir=\`pwd\` fi # remove .libs from thisdir case \"\$thisdir\" in *[\\\\/]$objdir ) thisdir=\`\$ECHO \"\$thisdir\" | $SED 's%[\\\\/][^\\\\/]*$%%'\` ;; $objdir ) thisdir=. ;; esac fi # Try to get the absolute directory name. absdir=\`cd \"\$thisdir\" && pwd\` test -n \"\$absdir\" && thisdir=\"\$absdir\" " if test "$fast_install" = yes; then $ECHO "\ program=lt-'$outputname'$exeext progdir=\"\$thisdir/$objdir\" if test ! -f \"\$progdir/\$program\" || { file=\`ls -1dt \"\$progdir/\$program\" \"\$progdir/../\$program\" 2>/dev/null | ${SED} 1q\`; \\ test \"X\$file\" != \"X\$progdir/\$program\"; }; then file=\"\$\$-\$program\" if test ! -d \"\$progdir\"; then $MKDIR \"\$progdir\" else $RM \"\$progdir/\$file\" fi" $ECHO "\ # relink executable if necessary if test -n \"\$relink_command\"; then if relink_command_output=\`eval \$relink_command 2>&1\`; then : else $ECHO \"\$relink_command_output\" >&2 $RM \"\$progdir/\$file\" exit 1 fi fi $MV \"\$progdir/\$file\" \"\$progdir/\$program\" 2>/dev/null || { $RM \"\$progdir/\$program\"; $MV \"\$progdir/\$file\" \"\$progdir/\$program\"; } $RM \"\$progdir/\$file\" fi" else $ECHO "\ program='$outputname' progdir=\"\$thisdir/$objdir\" " fi $ECHO "\ if test -f \"\$progdir/\$program\"; then" # fixup the dll searchpath if we need to. # # Fix the DLL searchpath if we need to. Do this before prepending # to shlibpath, because on Windows, both are PATH and uninstalled # libraries must come first. if test -n "$dllsearchpath"; then $ECHO "\ # Add the dll search path components to the executable PATH PATH=$dllsearchpath:\$PATH " fi # Export our shlibpath_var if we have one. if test "$shlibpath_overrides_runpath" = yes && test -n "$shlibpath_var" && test -n "$temp_rpath"; then $ECHO "\ # Add our own library path to $shlibpath_var $shlibpath_var=\"$temp_rpath\$$shlibpath_var\" # Some systems cannot cope with colon-terminated $shlibpath_var # The second colon is a workaround for a bug in BeOS R4 sed $shlibpath_var=\`\$ECHO \"\$$shlibpath_var\" | $SED 's/::*\$//'\` export $shlibpath_var " fi $ECHO "\ if test \"\$libtool_execute_magic\" != \"$magic\"; then # Run the actual program with our arguments. func_exec_program \${1+\"\$@\"} fi else # The program doesn't exist. \$ECHO \"\$0: error: \\\`\$progdir/\$program' does not exist\" 1>&2 \$ECHO \"This script is just a wrapper for \$program.\" 1>&2 \$ECHO \"See the $PACKAGE documentation for more information.\" 1>&2 exit 1 fi fi\ " } # func_emit_cwrapperexe_src # emit the source code for a wrapper executable on stdout # Must ONLY be called from within func_mode_link because # it depends on a number of variable set therein. func_emit_cwrapperexe_src () { cat < #include #ifdef _MSC_VER # include # include # include #else # include # include # ifdef __CYGWIN__ # include # endif #endif #include #include #include #include #include #include #include #include /* declarations of non-ANSI functions */ #if defined(__MINGW32__) # ifdef __STRICT_ANSI__ int _putenv (const char *); # endif #elif defined(__CYGWIN__) # ifdef __STRICT_ANSI__ char *realpath (const char *, char *); int putenv (char *); int setenv (const char *, const char *, int); # endif /* #elif defined (other platforms) ... */ #endif /* portability defines, excluding path handling macros */ #if defined(_MSC_VER) # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv # define S_IXUSR _S_IEXEC # ifndef _INTPTR_T_DEFINED # define _INTPTR_T_DEFINED # define intptr_t int # endif #elif defined(__MINGW32__) # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv #elif defined(__CYGWIN__) # define HAVE_SETENV # define FOPEN_WB "wb" /* #elif defined (other platforms) ... */ #endif #if defined(PATH_MAX) # define LT_PATHMAX PATH_MAX #elif defined(MAXPATHLEN) # define LT_PATHMAX MAXPATHLEN #else # define LT_PATHMAX 1024 #endif #ifndef S_IXOTH # define S_IXOTH 0 #endif #ifndef S_IXGRP # define S_IXGRP 0 #endif /* path handling portability macros */ #ifndef DIR_SEPARATOR # define DIR_SEPARATOR '/' # define PATH_SEPARATOR ':' #endif #if defined (_WIN32) || defined (__MSDOS__) || defined (__DJGPP__) || \ defined (__OS2__) # define HAVE_DOS_BASED_FILE_SYSTEM # define FOPEN_WB "wb" # ifndef DIR_SEPARATOR_2 # define DIR_SEPARATOR_2 '\\' # endif # ifndef PATH_SEPARATOR_2 # define PATH_SEPARATOR_2 ';' # endif #endif #ifndef DIR_SEPARATOR_2 # define IS_DIR_SEPARATOR(ch) ((ch) == DIR_SEPARATOR) #else /* DIR_SEPARATOR_2 */ # define IS_DIR_SEPARATOR(ch) \ (((ch) == DIR_SEPARATOR) || ((ch) == DIR_SEPARATOR_2)) #endif /* DIR_SEPARATOR_2 */ #ifndef PATH_SEPARATOR_2 # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR) #else /* PATH_SEPARATOR_2 */ # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR_2) #endif /* PATH_SEPARATOR_2 */ #ifndef FOPEN_WB # define FOPEN_WB "w" #endif #ifndef _O_BINARY # define _O_BINARY 0 #endif #define XMALLOC(type, num) ((type *) xmalloc ((num) * sizeof(type))) #define XFREE(stale) do { \ if (stale) { free ((void *) stale); stale = 0; } \ } while (0) #if defined(LT_DEBUGWRAPPER) static int lt_debug = 1; #else static int lt_debug = 0; #endif const char *program_name = "libtool-wrapper"; /* in case xstrdup fails */ void *xmalloc (size_t num); char *xstrdup (const char *string); const char *base_name (const char *name); char *find_executable (const char *wrapper); char *chase_symlinks (const char *pathspec); int make_executable (const char *path); int check_executable (const char *path); char *strendzap (char *str, const char *pat); void lt_debugprintf (const char *file, int line, const char *fmt, ...); void lt_fatal (const char *file, int line, const char *message, ...); static const char *nonnull (const char *s); static const char *nonempty (const char *s); void lt_setenv (const char *name, const char *value); char *lt_extend_str (const char *orig_value, const char *add, int to_end); void lt_update_exe_path (const char *name, const char *value); void lt_update_lib_path (const char *name, const char *value); char **prepare_spawn (char **argv); void lt_dump_script (FILE *f); EOF cat <= 0) && (st.st_mode & (S_IXUSR | S_IXGRP | S_IXOTH))) return 1; else return 0; } int make_executable (const char *path) { int rval = 0; struct stat st; lt_debugprintf (__FILE__, __LINE__, "(make_executable): %s\n", nonempty (path)); if ((!path) || (!*path)) return 0; if (stat (path, &st) >= 0) { rval = chmod (path, st.st_mode | S_IXOTH | S_IXGRP | S_IXUSR); } return rval; } /* Searches for the full path of the wrapper. Returns newly allocated full path name if found, NULL otherwise Does not chase symlinks, even on platforms that support them. */ char * find_executable (const char *wrapper) { int has_slash = 0; const char *p; const char *p_next; /* static buffer for getcwd */ char tmp[LT_PATHMAX + 1]; int tmp_len; char *concat_name; lt_debugprintf (__FILE__, __LINE__, "(find_executable): %s\n", nonempty (wrapper)); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined (HAVE_DOS_BASED_FILE_SYSTEM) if (isalpha ((unsigned char) wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } #if defined (HAVE_DOS_BASED_FILE_SYSTEM) } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char *path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char *q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR (*q)) break; p_len = q - p; p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC (char, p_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); return NULL; } char * chase_symlinks (const char *pathspec) { #ifndef S_ISLNK return xstrdup (pathspec); #else char buf[LT_PATHMAX]; struct stat s; char *tmp_pathspec = xstrdup (pathspec); char *p; int has_symlinks = 0; while (strlen (tmp_pathspec) && !has_symlinks) { lt_debugprintf (__FILE__, __LINE__, "checking path component for symlinks: %s\n", tmp_pathspec); if (lstat (tmp_pathspec, &s) == 0) { if (S_ISLNK (s.st_mode) != 0) { has_symlinks = 1; break; } /* search backwards for last DIR_SEPARATOR */ p = tmp_pathspec + strlen (tmp_pathspec) - 1; while ((p > tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) p--; if ((p == tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) { /* no more DIR_SEPARATORS left */ break; } *p = '\0'; } else { lt_fatal (__FILE__, __LINE__, "error accessing file \"%s\": %s", tmp_pathspec, nonnull (strerror (errno))); } } XFREE (tmp_pathspec); if (!has_symlinks) { return xstrdup (pathspec); } tmp_pathspec = realpath (pathspec, buf); if (tmp_pathspec == 0) { lt_fatal (__FILE__, __LINE__, "could not follow symlinks for %s", pathspec); } return xstrdup (tmp_pathspec); #endif } char * strendzap (char *str, const char *pat) { size_t len, patlen; assert (str != NULL); assert (pat != NULL); len = strlen (str); patlen = strlen (pat); if (patlen <= len) { str += len - patlen; if (strcmp (str, pat) == 0) *str = '\0'; } return str; } void lt_debugprintf (const char *file, int line, const char *fmt, ...) { va_list args; if (lt_debug) { (void) fprintf (stderr, "%s:%s:%d: ", program_name, file, line); va_start (args, fmt); (void) vfprintf (stderr, fmt, args); va_end (args); } } static void lt_error_core (int exit_status, const char *file, int line, const char *mode, const char *message, va_list ap) { fprintf (stderr, "%s:%s:%d: %s: ", program_name, file, line, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *file, int line, const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, file, line, "FATAL", message, ap); va_end (ap); } static const char * nonnull (const char *s) { return s ? s : "(null)"; } static const char * nonempty (const char *s) { return (s && !*s) ? "(empty)" : nonnull (s); } void lt_setenv (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_setenv) setting '%s' to '%s'\n", nonnull (name), nonnull (value)); { #ifdef HAVE_SETENV /* always make a copy, for consistency with !HAVE_SETENV */ char *str = xstrdup (value); setenv (name, str, 1); #else int len = strlen (name) + 1 + strlen (value) + 1; char *str = XMALLOC (char, len); sprintf (str, "%s=%s", name, value); if (putenv (str) != EXIT_SUCCESS) { XFREE (str); } #endif } } char * lt_extend_str (const char *orig_value, const char *add, int to_end) { char *new_value; if (orig_value && *orig_value) { int orig_value_len = strlen (orig_value); int add_len = strlen (add); new_value = XMALLOC (char, add_len + orig_value_len + 1); if (to_end) { strcpy (new_value, orig_value); strcpy (new_value + orig_value_len, add); } else { strcpy (new_value, add); strcpy (new_value + add_len, orig_value); } } else { new_value = xstrdup (add); } return new_value; } void lt_update_exe_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_exe_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); /* some systems can't cope with a ':'-terminated path #' */ int len = strlen (new_value); while (((len = strlen (new_value)) > 0) && IS_PATH_SEPARATOR (new_value[len-1])) { new_value[len-1] = '\0'; } lt_setenv (name, new_value); XFREE (new_value); } } void lt_update_lib_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_lib_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); lt_setenv (name, new_value); XFREE (new_value); } } EOF case $host_os in mingw*) cat <<"EOF" /* Prepares an argument vector before calling spawn(). Note that spawn() does not by itself call the command interpreter (getenv ("COMSPEC") != NULL ? getenv ("COMSPEC") : ({ OSVERSIONINFO v; v.dwOSVersionInfoSize = sizeof(OSVERSIONINFO); GetVersionEx(&v); v.dwPlatformId == VER_PLATFORM_WIN32_NT; }) ? "cmd.exe" : "command.com"). Instead it simply concatenates the arguments, separated by ' ', and calls CreateProcess(). We must quote the arguments since Win32 CreateProcess() interprets characters like ' ', '\t', '\\', '"' (but not '<' and '>') in a special way: - Space and tab are interpreted as delimiters. They are not treated as delimiters if they are surrounded by double quotes: "...". - Unescaped double quotes are removed from the input. Their only effect is that within double quotes, space and tab are treated like normal characters. - Backslashes not followed by double quotes are not special. - But 2*n+1 backslashes followed by a double quote become n backslashes followed by a double quote (n >= 0): \" -> " \\\" -> \" \\\\\" -> \\" */ #define SHELL_SPECIAL_CHARS "\"\\ \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" #define SHELL_SPACE_CHARS " \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" char ** prepare_spawn (char **argv) { size_t argc; char **new_argv; size_t i; /* Count number of arguments. */ for (argc = 0; argv[argc] != NULL; argc++) ; /* Allocate new argument vector. */ new_argv = XMALLOC (char *, argc + 1); /* Put quoted arguments into the new argument vector. */ for (i = 0; i < argc; i++) { const char *string = argv[i]; if (string[0] == '\0') new_argv[i] = xstrdup ("\"\""); else if (strpbrk (string, SHELL_SPECIAL_CHARS) != NULL) { int quote_around = (strpbrk (string, SHELL_SPACE_CHARS) != NULL); size_t length; unsigned int backslashes; const char *s; char *quoted_string; char *p; length = 0; backslashes = 0; if (quote_around) length++; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') length += backslashes + 1; length++; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) length += backslashes + 1; quoted_string = XMALLOC (char, length + 1); p = quoted_string; backslashes = 0; if (quote_around) *p++ = '"'; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') { unsigned int j; for (j = backslashes + 1; j > 0; j--) *p++ = '\\'; } *p++ = c; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) { unsigned int j; for (j = backslashes; j > 0; j--) *p++ = '\\'; *p++ = '"'; } *p = '\0'; new_argv[i] = quoted_string; } else new_argv[i] = (char *) string; } new_argv[argc] = NULL; return new_argv; } EOF ;; esac cat <<"EOF" void lt_dump_script (FILE* f) { EOF func_emit_wrapper yes | $SED -n -e ' s/^\(.\{79\}\)\(..*\)/\1\ \2/ h s/\([\\"]\)/\\\1/g s/$/\\n/ s/\([^\n]*\).*/ fputs ("\1", f);/p g D' cat <<"EOF" } EOF } # end: func_emit_cwrapperexe_src # func_win32_import_lib_p ARG # True if ARG is an import lib, as indicated by $file_magic_cmd func_win32_import_lib_p () { $opt_debug case `eval $file_magic_cmd \"\$1\" 2>/dev/null | $SED -e 10q` in *import*) : ;; *) false ;; esac } # func_mode_link arg... func_mode_link () { $opt_debug case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) # It is impossible to link a dll without this setting, and # we shouldn't force the makefile maintainer to figure out # which system we are compiling for in order to pass an extra # flag for every libtool invocation. # allow_undefined=no # FIXME: Unfortunately, there are problems with the above when trying # to make a dll which has undefined symbols, in which case not # even a static library is built. For now, we need to specify # -no-undefined on the libtool link line when we can be certain # that all symbols are satisfied, otherwise we get a static library. allow_undefined=yes ;; *) allow_undefined=yes ;; esac libtool_args=$nonopt base_compile="$nonopt $@" compile_command=$nonopt finalize_command=$nonopt compile_rpath= finalize_rpath= compile_shlibpath= finalize_shlibpath= convenience= old_convenience= deplibs= old_deplibs= compiler_flags= linker_flags= dllsearchpath= lib_search_path=`pwd` inst_prefix_dir= new_inherited_linker_flags= avoid_version=no bindir= dlfiles= dlprefiles= dlself=no export_dynamic=no export_symbols= export_symbols_regex= generated= libobjs= ltlibs= module=no no_install=no objs= non_pic_objects= precious_files_regex= prefer_static_libs=no preload=no prev= prevarg= release= rpath= xrpath= perm_rpath= temp_rpath= thread_safe=no vinfo= vinfo_number=no weak_libs= single_module="${wl}-single_module" func_infer_tag $base_compile # We need to know -static, to get the right output filenames. for arg do case $arg in -shared) test "$build_libtool_libs" != yes && \ func_fatal_configuration "can not build a shared library" build_old_libs=no break ;; -all-static | -static | -static-libtool-libs) case $arg in -all-static) if test "$build_libtool_libs" = yes && test -z "$link_static_flag"; then func_warning "complete static linking is impossible in this configuration" fi if test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; -static) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=built ;; -static-libtool-libs) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; esac build_libtool_libs=no build_old_libs=yes break ;; esac done # See if our shared archives depend on static archives. test -n "$old_archive_from_new_cmds" && build_old_libs=yes # Go through the arguments, transforming them on the way. while test "$#" -gt 0; do arg="$1" shift func_quote_for_eval "$arg" qarg=$func_quote_for_eval_unquoted_result func_append libtool_args " $func_quote_for_eval_result" # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in output) func_append compile_command " @OUTPUT@" func_append finalize_command " @OUTPUT@" ;; esac case $prev in bindir) bindir="$arg" prev= continue ;; dlfiles|dlprefiles) if test "$preload" = no; then # Add the symbol object into the linking commands. func_append compile_command " @SYMFILE@" func_append finalize_command " @SYMFILE@" preload=yes fi case $arg in *.la | *.lo) ;; # We handle these cases below. force) if test "$dlself" = no; then dlself=needless export_dynamic=yes fi prev= continue ;; self) if test "$prev" = dlprefiles; then dlself=yes elif test "$prev" = dlfiles && test "$dlopen_self" != yes; then dlself=yes else dlself=needless export_dynamic=yes fi prev= continue ;; *) if test "$prev" = dlfiles; then func_append dlfiles " $arg" else func_append dlprefiles " $arg" fi prev= continue ;; esac ;; expsyms) export_symbols="$arg" test -f "$arg" \ || func_fatal_error "symbol file \`$arg' does not exist" prev= continue ;; expsyms_regex) export_symbols_regex="$arg" prev= continue ;; framework) case $host in *-*-darwin*) case "$deplibs " in *" $qarg.ltframework "*) ;; *) func_append deplibs " $qarg.ltframework" # this is fixed later ;; esac ;; esac prev= continue ;; inst_prefix) inst_prefix_dir="$arg" prev= continue ;; objectlist) if test -f "$arg"; then save_arg=$arg moreargs= for fil in `cat "$save_arg"` do # func_append moreargs " $fil" arg=$fil # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test "$pic_object" = none && test "$non_pic_object" = none; then func_fatal_error "cannot find name of object for \`$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" if test "$pic_object" != none; then # Prepend the subdirectory the object is found in. pic_object="$xdir$pic_object" if test "$prev" = dlfiles; then if test "$build_libtool_libs" = yes && test "$dlopen_support" = yes; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test "$prev" = dlprefiles; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg="$pic_object" fi # Non-PIC object. if test "$non_pic_object" != none; then # Prepend the subdirectory the object is found in. non_pic_object="$xdir$non_pic_object" # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test "$pic_object" = none ; then arg="$non_pic_object" fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object="$pic_object" func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "\`$arg' is not a valid libtool object" fi fi done else func_fatal_error "link input file \`$arg' does not exist" fi arg=$save_arg prev= continue ;; precious_regex) precious_files_regex="$arg" prev= continue ;; release) release="-$arg" prev= continue ;; rpath | xrpath) # We need an absolute path. case $arg in [\\/]* | [A-Za-z]:[\\/]*) ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac if test "$prev" = rpath; then case "$rpath " in *" $arg "*) ;; *) func_append rpath " $arg" ;; esac else case "$xrpath " in *" $arg "*) ;; *) func_append xrpath " $arg" ;; esac fi prev= continue ;; shrext) shrext_cmds="$arg" prev= continue ;; weak) func_append weak_libs " $arg" prev= continue ;; xcclinker) func_append linker_flags " $qarg" func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xcompiler) func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xlinker) func_append linker_flags " $qarg" func_append compiler_flags " $wl$qarg" prev= func_append compile_command " $wl$qarg" func_append finalize_command " $wl$qarg" continue ;; *) eval "$prev=\"\$arg\"" prev= continue ;; esac fi # test -n "$prev" prevarg="$arg" case $arg in -all-static) if test -n "$link_static_flag"; then # See comment for -static flag below, for more details. func_append compile_command " $link_static_flag" func_append finalize_command " $link_static_flag" fi continue ;; -allow-undefined) # FIXME: remove this flag sometime in the future. func_fatal_error "\`-allow-undefined' must not be used because it is the default" ;; -avoid-version) avoid_version=yes continue ;; -bindir) prev=bindir continue ;; -dlopen) prev=dlfiles continue ;; -dlpreopen) prev=dlprefiles continue ;; -export-dynamic) export_dynamic=yes continue ;; -export-symbols | -export-symbols-regex) if test -n "$export_symbols" || test -n "$export_symbols_regex"; then func_fatal_error "more than one -exported-symbols argument is not allowed" fi if test "X$arg" = "X-export-symbols"; then prev=expsyms else prev=expsyms_regex fi continue ;; -framework) prev=framework continue ;; -inst-prefix-dir) prev=inst_prefix continue ;; # The native IRIX linker understands -LANG:*, -LIST:* and -LNO:* # so, if we see these flags be careful not to treat them like -L -L[A-Z][A-Z]*:*) case $with_gcc/$host in no/*-*-irix* | /*-*-irix*) func_append compile_command " $arg" func_append finalize_command " $arg" ;; esac continue ;; -L*) func_stripname "-L" '' "$arg" if test -z "$func_stripname_result"; then if test "$#" -gt 0; then func_fatal_error "require no space between \`-L' and \`$1'" else func_fatal_error "need path for \`-L' option" fi fi func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) absdir=`cd "$dir" && pwd` test -z "$absdir" && \ func_fatal_error "cannot determine absolute directory name of \`$dir'" dir="$absdir" ;; esac case "$deplibs " in *" -L$dir "* | *" $arg "*) # Will only happen for absolute or sysroot arguments ;; *) # Preserve sysroot, but never include relative directories case $dir in [\\/]* | [A-Za-z]:[\\/]* | =*) func_append deplibs " $arg" ;; *) func_append deplibs " -L$dir" ;; esac func_append lib_search_path " $dir" ;; esac case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$dir" | $SED 's*/lib$*/bin*'` case :$dllsearchpath: in *":$dir:"*) ;; ::) dllsearchpath=$dir;; *) func_append dllsearchpath ":$dir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac continue ;; -l*) if test "X$arg" = "X-lc" || test "X$arg" = "X-lm"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-beos* | *-cegcc* | *-*-haiku*) # These systems don't actually have a C or math library (as such) continue ;; *-*-os2*) # These systems don't actually have a C library (as such) test "X$arg" = "X-lc" && continue ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. test "X$arg" = "X-lc" && continue ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C and math libraries are in the System framework func_append deplibs " System.ltframework" continue ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype test "X$arg" = "X-lc" && continue ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work test "X$arg" = "X-lc" && continue ;; esac elif test "X$arg" = "X-lc_r"; then case $host in *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc_r directly, use -pthread flag. continue ;; esac fi func_append deplibs " $arg" continue ;; -module) module=yes continue ;; # Tru64 UNIX uses -model [arg] to determine the layout of C++ # classes, name mangling, and exception handling. # Darwin uses the -arch flag to determine output architecture. -model|-arch|-isysroot|--sysroot) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" prev=xcompiler continue ;; -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case "$new_inherited_linker_flags " in *" $arg "*) ;; * ) func_append new_inherited_linker_flags " $arg" ;; esac continue ;; -multi_module) single_module="${wl}-multi_module" continue ;; -no-fast-install) fast_install=no continue ;; -no-install) case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-darwin* | *-cegcc*) # The PATH hackery in wrapper scripts is required on Windows # and Darwin in order for the loader to find any dlls it needs. func_warning "\`-no-install' is ignored for $host" func_warning "assuming \`-no-fast-install' instead" fast_install=no ;; *) no_install=yes ;; esac continue ;; -no-undefined) allow_undefined=no continue ;; -objectlist) prev=objectlist continue ;; -o) prev=output ;; -precious-files-regex) prev=precious_regex continue ;; -release) prev=release continue ;; -rpath) prev=rpath continue ;; -R) prev=xrpath continue ;; -R*) func_stripname '-R' '' "$arg" dir=$func_stripname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; =*) func_stripname '=' '' "$dir" dir=$lt_sysroot$func_stripname_result ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac continue ;; -shared) # The effects of -shared are defined in a previous loop. continue ;; -shrext) prev=shrext continue ;; -static | -static-libtool-libs) # The effects of -static are defined in a previous loop. # We used to do the same as -all-static on platforms that # didn't have a PIC flag, but the assumption that the effects # would be equivalent was wrong. It would break on at least # Digital Unix and AIX. continue ;; -thread-safe) thread_safe=yes continue ;; -version-info) prev=vinfo continue ;; -version-number) prev=vinfo vinfo_number=yes continue ;; -weak) prev=weak continue ;; -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result arg= save_ifs="$IFS"; IFS=',' for flag in $args; do IFS="$save_ifs" func_quote_for_eval "$flag" func_append arg " $func_quote_for_eval_result" func_append compiler_flags " $func_quote_for_eval_result" done IFS="$save_ifs" func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Wl,*) func_stripname '-Wl,' '' "$arg" args=$func_stripname_result arg= save_ifs="$IFS"; IFS=',' for flag in $args; do IFS="$save_ifs" func_quote_for_eval "$flag" func_append arg " $wl$func_quote_for_eval_result" func_append compiler_flags " $wl$func_quote_for_eval_result" func_append linker_flags " $func_quote_for_eval_result" done IFS="$save_ifs" func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Xcompiler) prev=xcompiler continue ;; -Xlinker) prev=xlinker continue ;; -XCClinker) prev=xcclinker continue ;; # -msg_* for osf cc -msg_*) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; # Flags to be passed through unchanged, with rationale: # -64, -mips[0-9] enable 64-bit mode for the SGI compiler # -r[0-9][0-9]* specify processor for the SGI compiler # -xarch=*, -xtarget=* enable 64-bit mode for the Sun compiler # +DA*, +DD* enable 64-bit mode for the HP compiler # -q* compiler args for the IBM compiler # -m*, -t[45]*, -txscale* architecture-specific flags for GCC # -F/path path to uninstalled frameworks, gcc on darwin # -p, -pg, --coverage, -fprofile-* profiling flags for GCC # @file GCC response files # -tp=* Portland pgcc target processor selection # --sysroot=* for sysroot support # -O*, -flto*, -fwhopr*, -fuse-linker-plugin GCC link-time optimization -64|-mips[0-9]|-r[0-9][0-9]*|-xarch=*|-xtarget=*|+DA*|+DD*|-q*|-m*| \ -t[45]*|-txscale*|-p|-pg|--coverage|-fprofile-*|-F*|@*|-tp=*|--sysroot=*| \ -O*|-flto*|-fwhopr*|-fuse-linker-plugin) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" func_append compile_command " $arg" func_append finalize_command " $arg" func_append compiler_flags " $arg" continue ;; # Some other compiler flag. -* | +*) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; *.$objext) # A standard object. func_append objs " $arg" ;; *.lo) # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test "$pic_object" = none && test "$non_pic_object" = none; then func_fatal_error "cannot find name of object for \`$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" if test "$pic_object" != none; then # Prepend the subdirectory the object is found in. pic_object="$xdir$pic_object" if test "$prev" = dlfiles; then if test "$build_libtool_libs" = yes && test "$dlopen_support" = yes; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test "$prev" = dlprefiles; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg="$pic_object" fi # Non-PIC object. if test "$non_pic_object" != none; then # Prepend the subdirectory the object is found in. non_pic_object="$xdir$non_pic_object" # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test "$pic_object" = none ; then arg="$non_pic_object" fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object="$pic_object" func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "\`$arg' is not a valid libtool object" fi fi ;; *.$libext) # An archive. func_append deplibs " $arg" func_append old_deplibs " $arg" continue ;; *.la) # A libtool-controlled library. func_resolve_sysroot "$arg" if test "$prev" = dlfiles; then # This library was specified with -dlopen. func_append dlfiles " $func_resolve_sysroot_result" prev= elif test "$prev" = dlprefiles; then # The library was specified with -dlpreopen. func_append dlprefiles " $func_resolve_sysroot_result" prev= else func_append deplibs " $func_resolve_sysroot_result" fi continue ;; # Some other compiler argument. *) # Unknown arguments in both finalize_command and compile_command need # to be aesthetically quoted because they are evaled later. func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; esac # arg # Now actually substitute the argument into the commands. if test -n "$arg"; then func_append compile_command " $arg" func_append finalize_command " $arg" fi done # argument parsing loop test -n "$prev" && \ func_fatal_help "the \`$prevarg' option requires an argument" if test "$export_dynamic" = yes && test -n "$export_dynamic_flag_spec"; then eval arg=\"$export_dynamic_flag_spec\" func_append compile_command " $arg" func_append finalize_command " $arg" fi oldlibs= # calculate the name of the file, without its directory func_basename "$output" outputname="$func_basename_result" libobjs_save="$libobjs" if test -n "$shlibpath_var"; then # get the directories listed in $shlibpath_var eval shlib_search_path=\`\$ECHO \"\${$shlibpath_var}\" \| \$SED \'s/:/ /g\'\` else shlib_search_path= fi eval sys_lib_search_path=\"$sys_lib_search_path_spec\" eval sys_lib_dlsearch_path=\"$sys_lib_dlsearch_path_spec\" func_dirname "$output" "/" "" output_objdir="$func_dirname_result$objdir" func_to_tool_file "$output_objdir/" tool_output_objdir=$func_to_tool_file_result # Create the object directory. func_mkdir_p "$output_objdir" # Determine the type of output case $output in "") func_fatal_help "you must specify an output file" ;; *.$libext) linkmode=oldlib ;; *.lo | *.$objext) linkmode=obj ;; *.la) linkmode=lib ;; *) linkmode=prog ;; # Anything else should be a program. esac specialdeplibs= libs= # Find all interdependent deplibs by searching for libraries # that are linked more than once (e.g. -la -lb -la) for deplib in $deplibs; do if $opt_preserve_dup_deps ; then case "$libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append libs " $deplib" done if test "$linkmode" = lib; then libs="$predeps $libs $compiler_lib_search_path $postdeps" # Compute libraries that are listed more than once in $predeps # $postdeps and mark them as special (i.e., whose duplicates are # not to be eliminated). pre_post_deps= if $opt_duplicate_compiler_generated_deps; then for pre_post_dep in $predeps $postdeps; do case "$pre_post_deps " in *" $pre_post_dep "*) func_append specialdeplibs " $pre_post_deps" ;; esac func_append pre_post_deps " $pre_post_dep" done fi pre_post_deps= fi deplibs= newdependency_libs= newlib_search_path= need_relink=no # whether we're linking any uninstalled libtool libraries notinst_deplibs= # not-installed libtool libraries notinst_path= # paths that contain not-installed libtool libraries case $linkmode in lib) passes="conv dlpreopen link" for file in $dlfiles $dlprefiles; do case $file in *.la) ;; *) func_fatal_help "libraries can \`-dlopen' only libtool libraries: $file" ;; esac done ;; prog) compile_deplibs= finalize_deplibs= alldeplibs=no newdlfiles= newdlprefiles= passes="conv scan dlopen dlpreopen link" ;; *) passes="conv" ;; esac for pass in $passes; do # The preopen pass in lib mode reverses $deplibs; put it back here # so that -L comes before libs that need it for instance... if test "$linkmode,$pass" = "lib,link"; then ## FIXME: Find the place where the list is rebuilt in the wrong ## order, and fix it there properly tmp_deplibs= for deplib in $deplibs; do tmp_deplibs="$deplib $tmp_deplibs" done deplibs="$tmp_deplibs" fi if test "$linkmode,$pass" = "lib,link" || test "$linkmode,$pass" = "prog,scan"; then libs="$deplibs" deplibs= fi if test "$linkmode" = prog; then case $pass in dlopen) libs="$dlfiles" ;; dlpreopen) libs="$dlprefiles" ;; link) libs="$deplibs %DEPLIBS% $dependency_libs" ;; esac fi if test "$linkmode,$pass" = "lib,dlpreopen"; then # Collect and forward deplibs of preopened libtool libs for lib in $dlprefiles; do # Ignore non-libtool-libs dependency_libs= func_resolve_sysroot "$lib" case $lib in *.la) func_source "$func_resolve_sysroot_result" ;; esac # Collect preopened libtool deplibs, except any this library # has declared as weak libs for deplib in $dependency_libs; do func_basename "$deplib" deplib_base=$func_basename_result case " $weak_libs " in *" $deplib_base "*) ;; *) func_append deplibs " $deplib" ;; esac done done libs="$dlprefiles" fi if test "$pass" = dlopen; then # Collect dlpreopened libraries save_deplibs="$deplibs" deplibs= fi for deplib in $libs; do lib= found=no case $deplib in -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append compiler_flags " $deplib" if test "$linkmode" = lib ; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -l*) if test "$linkmode" != lib && test "$linkmode" != prog; then func_warning "\`-l' is ignored for archives/objects" continue fi func_stripname '-l' '' "$deplib" name=$func_stripname_result if test "$linkmode" = lib; then searchdirs="$newlib_search_path $lib_search_path $compiler_lib_search_dirs $sys_lib_search_path $shlib_search_path" else searchdirs="$newlib_search_path $lib_search_path $sys_lib_search_path $shlib_search_path" fi for searchdir in $searchdirs; do for search_ext in .la $std_shrext .so .a; do # Search the libtool library lib="$searchdir/lib${name}${search_ext}" if test -f "$lib"; then if test "$search_ext" = ".la"; then found=yes else found=no fi break 2 fi done done if test "$found" != yes; then # deplib doesn't seem to be a libtool library if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test "$linkmode" = lib && newdependency_libs="$deplib $newdependency_libs" fi continue else # deplib is a libtool library # If $allow_libtool_libs_with_static_runtimes && $deplib is a stdlib, # We need to do some special things here, and not later. if test "X$allow_libtool_libs_with_static_runtimes" = "Xyes" ; then case " $predeps $postdeps " in *" $deplib "*) if func_lalib_p "$lib"; then library_names= old_library= func_source "$lib" for l in $old_library $library_names; do ll="$l" done if test "X$ll" = "X$old_library" ; then # only static version available found=no func_dirname "$lib" "" "." ladir="$func_dirname_result" lib=$ladir/$old_library if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test "$linkmode" = lib && newdependency_libs="$deplib $newdependency_libs" fi continue fi fi ;; *) ;; esac fi fi ;; # -l *.ltframework) if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" if test "$linkmode" = lib ; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -L*) case $linkmode in lib) deplibs="$deplib $deplibs" test "$pass" = conv && continue newdependency_libs="$deplib $newdependency_libs" func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; prog) if test "$pass" = conv; then deplibs="$deplib $deplibs" continue fi if test "$pass" = scan; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; *) func_warning "\`-L' is ignored for archives/objects" ;; esac # linkmode continue ;; # -L -R*) if test "$pass" = link; then func_stripname '-R' '' "$deplib" func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # Make sure the xrpath contains only unique directories. case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac fi deplibs="$deplib $deplibs" continue ;; *.la) func_resolve_sysroot "$deplib" lib=$func_resolve_sysroot_result ;; *.$libext) if test "$pass" = conv; then deplibs="$deplib $deplibs" continue fi case $linkmode in lib) # Linking convenience modules into shared libraries is allowed, # but linking other static libraries is non-portable. case " $dlpreconveniencelibs " in *" $deplib "*) ;; *) valid_a_lib=no case $deplibs_check_method in match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` if eval "\$ECHO \"$deplib\"" 2>/dev/null | $SED 10q \ | $EGREP "$match_pattern_regex" > /dev/null; then valid_a_lib=yes fi ;; pass_all) valid_a_lib=yes ;; esac if test "$valid_a_lib" != yes; then echo $ECHO "*** Warning: Trying to link with static lib archive $deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because the file extensions .$libext of this argument makes me believe" echo "*** that it is just a static archive that I should not use here." else echo $ECHO "*** Warning: Linking the shared library $output against the" $ECHO "*** static library $deplib is not portable!" deplibs="$deplib $deplibs" fi ;; esac continue ;; prog) if test "$pass" != link; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi continue ;; esac # linkmode ;; # *.$libext *.lo | *.$objext) if test "$pass" = conv; then deplibs="$deplib $deplibs" elif test "$linkmode" = prog; then if test "$pass" = dlpreopen || test "$dlopen_support" != yes || test "$build_libtool_libs" = no; then # If there is no dlopen support or we're linking statically, # we need to preload. func_append newdlprefiles " $deplib" compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append newdlfiles " $deplib" fi fi continue ;; %DEPLIBS%) alldeplibs=yes continue ;; esac # case $deplib if test "$found" = yes || test -f "$lib"; then : else func_fatal_error "cannot find the library \`$lib' or unhandled argument \`$deplib'" fi # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$lib" \ || func_fatal_error "\`$lib' is not a valid libtool archive" func_dirname "$lib" "" "." ladir="$func_dirname_result" dlname= dlopen= dlpreopen= libdir= library_names= old_library= inherited_linker_flags= # If the library was installed with an old release of libtool, # it will not redefine variables installed, or shouldnotlink installed=yes shouldnotlink=no avoidtemprpath= # Read the .la file func_source "$lib" # Convert "-framework foo" to "foo.ltframework" if test -n "$inherited_linker_flags"; then tmp_inherited_linker_flags=`$ECHO "$inherited_linker_flags" | $SED 's/-framework \([^ $]*\)/\1.ltframework/g'` for tmp_inherited_linker_flag in $tmp_inherited_linker_flags; do case " $new_inherited_linker_flags " in *" $tmp_inherited_linker_flag "*) ;; *) func_append new_inherited_linker_flags " $tmp_inherited_linker_flag";; esac done fi dependency_libs=`$ECHO " $dependency_libs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` if test "$linkmode,$pass" = "lib,link" || test "$linkmode,$pass" = "prog,scan" || { test "$linkmode" != prog && test "$linkmode" != lib; }; then test -n "$dlopen" && func_append dlfiles " $dlopen" test -n "$dlpreopen" && func_append dlprefiles " $dlpreopen" fi if test "$pass" = conv; then # Only check for convenience libraries deplibs="$lib $deplibs" if test -z "$libdir"; then if test -z "$old_library"; then func_fatal_error "cannot find name of link library for \`$lib'" fi # It is a libtool convenience library, so add in its objects. func_append convenience " $ladir/$objdir/$old_library" func_append old_convenience " $ladir/$objdir/$old_library" elif test "$linkmode" != prog && test "$linkmode" != lib; then func_fatal_error "\`$lib' is not a convenience library" fi tmp_libs= for deplib in $dependency_libs; do deplibs="$deplib $deplibs" if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done continue fi # $pass = conv # Get the name of the library we link against. linklib= if test -n "$old_library" && { test "$prefer_static_libs" = yes || test "$prefer_static_libs,$installed" = "built,no"; }; then linklib=$old_library else for l in $old_library $library_names; do linklib="$l" done fi if test -z "$linklib"; then func_fatal_error "cannot find name of link library for \`$lib'" fi # This library was specified with -dlopen. if test "$pass" = dlopen; then if test -z "$libdir"; then func_fatal_error "cannot -dlopen a convenience library: \`$lib'" fi if test -z "$dlname" || test "$dlopen_support" != yes || test "$build_libtool_libs" = no; then # If there is no dlname, no dlopen support or we're linking # statically, we need to preload. We also need to preload any # dependent libraries so libltdl's deplib preloader doesn't # bomb out in the load deplibs phase. func_append dlprefiles " $lib $dependency_libs" else func_append newdlfiles " $lib" fi continue fi # $pass = dlopen # We need an absolute path. case $ladir in [\\/]* | [A-Za-z]:[\\/]*) abs_ladir="$ladir" ;; *) abs_ladir=`cd "$ladir" && pwd` if test -z "$abs_ladir"; then func_warning "cannot determine absolute directory name of \`$ladir'" func_warning "passing it literally to the linker, although it might fail" abs_ladir="$ladir" fi ;; esac func_basename "$lib" laname="$func_basename_result" # Find the relevant object directory and library name. if test "X$installed" = Xyes; then if test ! -f "$lt_sysroot$libdir/$linklib" && test -f "$abs_ladir/$linklib"; then func_warning "library \`$lib' was moved." dir="$ladir" absdir="$abs_ladir" libdir="$abs_ladir" else dir="$lt_sysroot$libdir" absdir="$lt_sysroot$libdir" fi test "X$hardcode_automatic" = Xyes && avoidtemprpath=yes else if test ! -f "$ladir/$objdir/$linklib" && test -f "$abs_ladir/$linklib"; then dir="$ladir" absdir="$abs_ladir" # Remove this search path later func_append notinst_path " $abs_ladir" else dir="$ladir/$objdir" absdir="$abs_ladir/$objdir" # Remove this search path later func_append notinst_path " $abs_ladir" fi fi # $installed = yes func_stripname 'lib' '.la' "$laname" name=$func_stripname_result # This library was specified with -dlpreopen. if test "$pass" = dlpreopen; then if test -z "$libdir" && test "$linkmode" = prog; then func_fatal_error "only libraries may -dlpreopen a convenience library: \`$lib'" fi case "$host" in # special handling for platforms with PE-DLLs. *cygwin* | *mingw* | *cegcc* ) # Linker will automatically link against shared library if both # static and shared are present. Therefore, ensure we extract # symbols from the import library if a shared library is present # (otherwise, the dlopen module name will be incorrect). We do # this by putting the import library name into $newdlprefiles. # We recover the dlopen module name by 'saving' the la file # name in a special purpose variable, and (later) extracting the # dlname from the la file. if test -n "$dlname"; then func_tr_sh "$dir/$linklib" eval "libfile_$func_tr_sh_result=\$abs_ladir/\$laname" func_append newdlprefiles " $dir/$linklib" else func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" fi ;; * ) # Prefer using a static library (so that no silly _DYNAMIC symbols # are required to link). if test -n "$old_library"; then func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" # Otherwise, use the dlname, so that lt_dlopen finds it. elif test -n "$dlname"; then func_append newdlprefiles " $dir/$dlname" else func_append newdlprefiles " $dir/$linklib" fi ;; esac fi # $pass = dlpreopen if test -z "$libdir"; then # Link the convenience library if test "$linkmode" = lib; then deplibs="$dir/$old_library $deplibs" elif test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$dir/$old_library $compile_deplibs" finalize_deplibs="$dir/$old_library $finalize_deplibs" else deplibs="$lib $deplibs" # used for prog,scan pass fi continue fi if test "$linkmode" = prog && test "$pass" != link; then func_append newlib_search_path " $ladir" deplibs="$lib $deplibs" linkalldeplibs=no if test "$link_all_deplibs" != no || test -z "$library_names" || test "$build_libtool_libs" = no; then linkalldeplibs=yes fi tmp_libs= for deplib in $dependency_libs; do case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; esac # Need to link against all dependency_libs? if test "$linkalldeplibs" = yes; then deplibs="$deplib $deplibs" else # Need to hardcode shared library paths # or/and link against static libraries newdependency_libs="$deplib $newdependency_libs" fi if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done # for deplib continue fi # $linkmode = prog... if test "$linkmode,$pass" = "prog,link"; then if test -n "$library_names" && { { test "$prefer_static_libs" = no || test "$prefer_static_libs,$installed" = "built,yes"; } || test -z "$old_library"; }; then # We need to hardcode the library path if test -n "$shlibpath_var" && test -z "$avoidtemprpath" ; then # Make sure the rpath contains only unique directories. case "$temp_rpath:" in *"$absdir:"*) ;; *) func_append temp_rpath "$absdir:" ;; esac fi # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi # $linkmode,$pass = prog,link... if test "$alldeplibs" = yes && { test "$deplibs_check_method" = pass_all || { test "$build_libtool_libs" = yes && test -n "$library_names"; }; }; then # We only need to search for static libraries continue fi fi link_static=no # Whether the deplib will be linked statically use_static_libs=$prefer_static_libs if test "$use_static_libs" = built && test "$installed" = yes; then use_static_libs=no fi if test -n "$library_names" && { test "$use_static_libs" = no || test -z "$old_library"; }; then case $host in *cygwin* | *mingw* | *cegcc*) # No point in relinking DLLs because paths are not encoded func_append notinst_deplibs " $lib" need_relink=no ;; *) if test "$installed" = no; then func_append notinst_deplibs " $lib" need_relink=yes fi ;; esac # This is a shared library # Warn about portability, can't link against -module's on some # systems (darwin). Don't bleat about dlopened modules though! dlopenmodule="" for dlpremoduletest in $dlprefiles; do if test "X$dlpremoduletest" = "X$lib"; then dlopenmodule="$dlpremoduletest" break fi done if test -z "$dlopenmodule" && test "$shouldnotlink" = yes && test "$pass" = link; then echo if test "$linkmode" = prog; then $ECHO "*** Warning: Linking the executable $output against the loadable module" else $ECHO "*** Warning: Linking the shared library $output against the loadable module" fi $ECHO "*** $linklib is not portable!" fi if test "$linkmode" = lib && test "$hardcode_into_libs" = yes; then # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi if test -n "$old_archive_from_expsyms_cmds"; then # figure out the soname set dummy $library_names shift realname="$1" shift libname=`eval "\\$ECHO \"$libname_spec\""` # use dlname if we got it. it's perfectly good, no? if test -n "$dlname"; then soname="$dlname" elif test -n "$soname_spec"; then # bleh windows case $host in *cygwin* | mingw* | *cegcc*) func_arith $current - $age major=$func_arith_result versuffix="-$major" ;; esac eval soname=\"$soname_spec\" else soname="$realname" fi # Make a new name for the extract_expsyms_cmds to use soroot="$soname" func_basename "$soroot" soname="$func_basename_result" func_stripname 'lib' '.dll' "$soname" newlib=libimp-$func_stripname_result.a # If the library has no export list, then create one now if test -f "$output_objdir/$soname-def"; then : else func_verbose "extracting exported symbol list from \`$soname'" func_execute_cmds "$extract_expsyms_cmds" 'exit $?' fi # Create $newlib if test -f "$output_objdir/$newlib"; then :; else func_verbose "generating import library for \`$soname'" func_execute_cmds "$old_archive_from_expsyms_cmds" 'exit $?' fi # make sure the library variables are pointing to the new library dir=$output_objdir linklib=$newlib fi # test -n "$old_archive_from_expsyms_cmds" if test "$linkmode" = prog || test "$opt_mode" != relink; then add_shlibpath= add_dir= add= lib_linked=yes case $hardcode_action in immediate | unsupported) if test "$hardcode_direct" = no; then add="$dir/$linklib" case $host in *-*-sco3.2v5.0.[024]*) add_dir="-L$dir" ;; *-*-sysv4*uw2*) add_dir="-L$dir" ;; *-*-sysv5OpenUNIX* | *-*-sysv5UnixWare7.[01].[10]* | \ *-*-unixware7*) add_dir="-L$dir" ;; *-*-darwin* ) # if the lib is a (non-dlopened) module then we can not # link against it, someone is ignoring the earlier warnings if /usr/bin/file -L $add 2> /dev/null | $GREP ": [^:]* bundle" >/dev/null ; then if test "X$dlopenmodule" != "X$lib"; then $ECHO "*** Warning: lib $linklib is a module, not a shared library" if test -z "$old_library" ; then echo echo "*** And there doesn't seem to be a static archive available" echo "*** The link will probably fail, sorry" else add="$dir/$old_library" fi elif test -n "$old_library"; then add="$dir/$old_library" fi fi esac elif test "$hardcode_minus_L" = no; then case $host in *-*-sunos*) add_shlibpath="$dir" ;; esac add_dir="-L$dir" add="-l$name" elif test "$hardcode_shlibpath_var" = no; then add_shlibpath="$dir" add="-l$name" else lib_linked=no fi ;; relink) if test "$hardcode_direct" = yes && test "$hardcode_direct_absolute" = no; then add="$dir/$linklib" elif test "$hardcode_minus_L" = yes; then add_dir="-L$absdir" # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add="-l$name" elif test "$hardcode_shlibpath_var" = yes; then add_shlibpath="$dir" add="-l$name" else lib_linked=no fi ;; *) lib_linked=no ;; esac if test "$lib_linked" != yes; then func_fatal_configuration "unsupported hardcode properties" fi if test -n "$add_shlibpath"; then case :$compile_shlibpath: in *":$add_shlibpath:"*) ;; *) func_append compile_shlibpath "$add_shlibpath:" ;; esac fi if test "$linkmode" = prog; then test -n "$add_dir" && compile_deplibs="$add_dir $compile_deplibs" test -n "$add" && compile_deplibs="$add $compile_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" if test "$hardcode_direct" != yes && test "$hardcode_minus_L" != yes && test "$hardcode_shlibpath_var" = yes; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac fi fi fi if test "$linkmode" = prog || test "$opt_mode" = relink; then add_shlibpath= add_dir= add= # Finalize command for both is simple: just hardcode it. if test "$hardcode_direct" = yes && test "$hardcode_direct_absolute" = no; then add="$libdir/$linklib" elif test "$hardcode_minus_L" = yes; then add_dir="-L$libdir" add="-l$name" elif test "$hardcode_shlibpath_var" = yes; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac add="-l$name" elif test "$hardcode_automatic" = yes; then if test -n "$inst_prefix_dir" && test -f "$inst_prefix_dir$libdir/$linklib" ; then add="$inst_prefix_dir$libdir/$linklib" else add="$libdir/$linklib" fi else # We cannot seem to hardcode it, guess we'll fake it. add_dir="-L$libdir" # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add="-l$name" fi if test "$linkmode" = prog; then test -n "$add_dir" && finalize_deplibs="$add_dir $finalize_deplibs" test -n "$add" && finalize_deplibs="$add $finalize_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" fi fi elif test "$linkmode" = prog; then # Here we assume that one of hardcode_direct or hardcode_minus_L # is not unsupported. This is valid on all known static and # shared platforms. if test "$hardcode_direct" != unsupported; then test -n "$old_library" && linklib="$old_library" compile_deplibs="$dir/$linklib $compile_deplibs" finalize_deplibs="$dir/$linklib $finalize_deplibs" else compile_deplibs="-l$name -L$dir $compile_deplibs" finalize_deplibs="-l$name -L$dir $finalize_deplibs" fi elif test "$build_libtool_libs" = yes; then # Not a shared library if test "$deplibs_check_method" != pass_all; then # We're trying link a shared library against a static one # but the system doesn't support it. # Just print a warning and add the library to dependency_libs so # that the program can be linked against the static library. echo $ECHO "*** Warning: This system can not link to static lib archive $lib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have." if test "$module" = yes; then echo "*** But as you try to build a module library, libtool will still create " echo "*** a static module, that should work as long as the dlopening application" echo "*** is linked with the -dlopen flag to resolve symbols at runtime." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using \`nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** \`nm' from GNU binutils and a full rebuild may help." fi if test "$build_old_libs" = no; then build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi else deplibs="$dir/$old_library $deplibs" link_static=yes fi fi # link shared/static library? if test "$linkmode" = lib; then if test -n "$dependency_libs" && { test "$hardcode_into_libs" != yes || test "$build_old_libs" = yes || test "$link_static" = yes; }; then # Extract -R from dependency_libs temp_deplibs= for libdir in $dependency_libs; do case $libdir in -R*) func_stripname '-R' '' "$libdir" temp_xrpath=$func_stripname_result case " $xrpath " in *" $temp_xrpath "*) ;; *) func_append xrpath " $temp_xrpath";; esac;; *) func_append temp_deplibs " $libdir";; esac done dependency_libs="$temp_deplibs" fi func_append newlib_search_path " $absdir" # Link against this library test "$link_static" = no && newdependency_libs="$abs_ladir/$laname $newdependency_libs" # ... and its dependency_libs tmp_libs= for deplib in $dependency_libs; do newdependency_libs="$deplib $newdependency_libs" case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result";; *) func_resolve_sysroot "$deplib" ;; esac if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $func_resolve_sysroot_result "*) func_append specialdeplibs " $func_resolve_sysroot_result" ;; esac fi func_append tmp_libs " $func_resolve_sysroot_result" done if test "$link_all_deplibs" != no; then # Add the search paths of all dependency libraries for deplib in $dependency_libs; do path= case $deplib in -L*) path="$deplib" ;; *.la) func_resolve_sysroot "$deplib" deplib=$func_resolve_sysroot_result func_dirname "$deplib" "" "." dir=$func_dirname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) absdir="$dir" ;; *) absdir=`cd "$dir" && pwd` if test -z "$absdir"; then func_warning "cannot determine absolute directory name of \`$dir'" absdir="$dir" fi ;; esac if $GREP "^installed=no" $deplib > /dev/null; then case $host in *-*-darwin*) depdepl= eval deplibrary_names=`${SED} -n -e 's/^library_names=\(.*\)$/\1/p' $deplib` if test -n "$deplibrary_names" ; then for tmp in $deplibrary_names ; do depdepl=$tmp done if test -f "$absdir/$objdir/$depdepl" ; then depdepl="$absdir/$objdir/$depdepl" darwin_install_name=`${OTOOL} -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` if test -z "$darwin_install_name"; then darwin_install_name=`${OTOOL64} -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` fi func_append compiler_flags " ${wl}-dylib_file ${wl}${darwin_install_name}:${depdepl}" func_append linker_flags " -dylib_file ${darwin_install_name}:${depdepl}" path= fi fi ;; *) path="-L$absdir/$objdir" ;; esac else eval libdir=`${SED} -n -e 's/^libdir=\(.*\)$/\1/p' $deplib` test -z "$libdir" && \ func_fatal_error "\`$deplib' is not a valid libtool archive" test "$absdir" != "$libdir" && \ func_warning "\`$deplib' seems to be moved" path="-L$absdir" fi ;; esac case " $deplibs " in *" $path "*) ;; *) deplibs="$path $deplibs" ;; esac done fi # link_all_deplibs != no fi # linkmode = lib done # for deplib in $libs if test "$pass" = link; then if test "$linkmode" = "prog"; then compile_deplibs="$new_inherited_linker_flags $compile_deplibs" finalize_deplibs="$new_inherited_linker_flags $finalize_deplibs" else compiler_flags="$compiler_flags "`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` fi fi dependency_libs="$newdependency_libs" if test "$pass" = dlpreopen; then # Link the dlpreopened libraries before other libraries for deplib in $save_deplibs; do deplibs="$deplib $deplibs" done fi if test "$pass" != dlopen; then if test "$pass" != conv; then # Make sure lib_search_path contains only unique directories. lib_search_path= for dir in $newlib_search_path; do case "$lib_search_path " in *" $dir "*) ;; *) func_append lib_search_path " $dir" ;; esac done newlib_search_path= fi if test "$linkmode,$pass" != "prog,link"; then vars="deplibs" else vars="compile_deplibs finalize_deplibs" fi for var in $vars dependency_libs; do # Add libraries to $var in reverse order eval tmp_libs=\"\$$var\" new_libs= for deplib in $tmp_libs; do # FIXME: Pedantically, this is the right thing to do, so # that some nasty dependency loop isn't accidentally # broken: #new_libs="$deplib $new_libs" # Pragmatically, this seems to cause very few problems in # practice: case $deplib in -L*) new_libs="$deplib $new_libs" ;; -R*) ;; *) # And here is the reason: when a library appears more # than once as an explicit dependence of a library, or # is implicitly linked in more than once by the # compiler, it is considered special, and multiple # occurrences thereof are not removed. Compare this # with having the same library being listed as a # dependency of multiple other libraries: in this case, # we know (pedantically, we assume) the library does not # need to be listed more than once, so we keep only the # last copy. This is not always right, but it is rare # enough that we require users that really mean to play # such unportable linking tricks to link the library # using -Wl,-lname, so that libtool does not consider it # for duplicate removal. case " $specialdeplibs " in *" $deplib "*) new_libs="$deplib $new_libs" ;; *) case " $new_libs " in *" $deplib "*) ;; *) new_libs="$deplib $new_libs" ;; esac ;; esac ;; esac done tmp_libs= for deplib in $new_libs; do case $deplib in -L*) case " $tmp_libs " in *" $deplib "*) ;; *) func_append tmp_libs " $deplib" ;; esac ;; *) func_append tmp_libs " $deplib" ;; esac done eval $var=\"$tmp_libs\" done # for var fi # Last step: remove runtime libs from dependency_libs # (they stay in deplibs) tmp_libs= for i in $dependency_libs ; do case " $predeps $postdeps $compiler_lib_search_path " in *" $i "*) i="" ;; esac if test -n "$i" ; then func_append tmp_libs " $i" fi done dependency_libs=$tmp_libs done # for pass if test "$linkmode" = prog; then dlfiles="$newdlfiles" fi if test "$linkmode" = prog || test "$linkmode" = lib; then dlprefiles="$newdlprefiles" fi case $linkmode in oldlib) if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then func_warning "\`-dlopen' is ignored for archives" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "\`-l' and \`-L' are ignored for archives" ;; esac test -n "$rpath" && \ func_warning "\`-rpath' is ignored for archives" test -n "$xrpath" && \ func_warning "\`-R' is ignored for archives" test -n "$vinfo" && \ func_warning "\`-version-info/-version-number' is ignored for archives" test -n "$release" && \ func_warning "\`-release' is ignored for archives" test -n "$export_symbols$export_symbols_regex" && \ func_warning "\`-export-symbols' is ignored for archives" # Now set the variables for building old libraries. build_libtool_libs=no oldlibs="$output" func_append objs "$old_deplibs" ;; lib) # Make sure we only generate libraries of the form `libNAME.la'. case $outputname in lib*) func_stripname 'lib' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" ;; *) test "$module" = no && \ func_fatal_help "libtool library \`$output' must begin with \`lib'" if test "$need_lib_prefix" != no; then # Add the "lib" prefix for modules if required func_stripname '' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" else func_stripname '' '.la' "$outputname" libname=$func_stripname_result fi ;; esac if test -n "$objs"; then if test "$deplibs_check_method" != pass_all; then func_fatal_error "cannot build libtool library \`$output' from non-libtool objects on this host:$objs" else echo $ECHO "*** Warning: Linking the shared library $output against the non-libtool" $ECHO "*** objects $objs is not portable!" func_append libobjs " $objs" fi fi test "$dlself" != no && \ func_warning "\`-dlopen self' is ignored for libtool libraries" set dummy $rpath shift test "$#" -gt 1 && \ func_warning "ignoring multiple \`-rpath's for a libtool library" install_libdir="$1" oldlibs= if test -z "$rpath"; then if test "$build_libtool_libs" = yes; then # Building a libtool convenience library. # Some compilers have problems with a `.al' extension so # convenience libraries should have the same extension an # archive normally would. oldlibs="$output_objdir/$libname.$libext $oldlibs" build_libtool_libs=convenience build_old_libs=yes fi test -n "$vinfo" && \ func_warning "\`-version-info/-version-number' is ignored for convenience libraries" test -n "$release" && \ func_warning "\`-release' is ignored for convenience libraries" else # Parse the version information argument. save_ifs="$IFS"; IFS=':' set dummy $vinfo 0 0 0 shift IFS="$save_ifs" test -n "$7" && \ func_fatal_help "too many parameters to \`-version-info'" # convert absolute version numbers to libtool ages # this retains compatibility with .la files and attempts # to make the code below a bit more comprehensible case $vinfo_number in yes) number_major="$1" number_minor="$2" number_revision="$3" # # There are really only two kinds -- those that # use the current revision as the major version # and those that subtract age and use age as # a minor version. But, then there is irix # which has an extra 1 added just for fun # case $version_type in # correct linux to gnu/linux during the next big refactor darwin|linux|osf|windows|none) func_arith $number_major + $number_minor current=$func_arith_result age="$number_minor" revision="$number_revision" ;; freebsd-aout|freebsd-elf|qnx|sunos) current="$number_major" revision="$number_minor" age="0" ;; irix|nonstopux) func_arith $number_major + $number_minor current=$func_arith_result age="$number_minor" revision="$number_minor" lt_irix_increment=no ;; esac ;; no) current="$1" revision="$2" age="$3" ;; esac # Check that each of the things are valid numbers. case $current in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "CURRENT \`$current' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac case $revision in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "REVISION \`$revision' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac case $age in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "AGE \`$age' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac if test "$age" -gt "$current"; then func_error "AGE \`$age' is greater than the current interface number \`$current'" func_fatal_error "\`$vinfo' is not valid version information" fi # Calculate the version variables. major= versuffix= verstring= case $version_type in none) ;; darwin) # Like Linux, but with the current version available in # verstring for coding it into the library header func_arith $current - $age major=.$func_arith_result versuffix="$major.$age.$revision" # Darwin ld doesn't like 0 for these options... func_arith $current + 1 minor_current=$func_arith_result xlcverstring="${wl}-compatibility_version ${wl}$minor_current ${wl}-current_version ${wl}$minor_current.$revision" verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" ;; freebsd-aout) major=".$current" versuffix=".$current.$revision"; ;; freebsd-elf) major=".$current" versuffix=".$current" ;; irix | nonstopux) if test "X$lt_irix_increment" = "Xno"; then func_arith $current - $age else func_arith $current - $age + 1 fi major=$func_arith_result case $version_type in nonstopux) verstring_prefix=nonstopux ;; *) verstring_prefix=sgi ;; esac verstring="$verstring_prefix$major.$revision" # Add in all the interfaces that we are compatible with. loop=$revision while test "$loop" -ne 0; do func_arith $revision - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring="$verstring_prefix$major.$iface:$verstring" done # Before this point, $major must not contain `.'. major=.$major versuffix="$major.$revision" ;; linux) # correct to gnu/linux during the next big refactor func_arith $current - $age major=.$func_arith_result versuffix="$major.$age.$revision" ;; osf) func_arith $current - $age major=.$func_arith_result versuffix=".$current.$age.$revision" verstring="$current.$age.$revision" # Add in all the interfaces that we are compatible with. loop=$age while test "$loop" -ne 0; do func_arith $current - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring="$verstring:${iface}.0" done # Make executables depend on our current version. func_append verstring ":${current}.0" ;; qnx) major=".$current" versuffix=".$current" ;; sunos) major=".$current" versuffix=".$current.$revision" ;; windows) # Use '-' rather than '.', since we only want one # extension on DOS 8.3 filesystems. func_arith $current - $age major=$func_arith_result versuffix="-$major" ;; *) func_fatal_configuration "unknown library version type \`$version_type'" ;; esac # Clear the version info if we defaulted, and they specified a release. if test -z "$vinfo" && test -n "$release"; then major= case $version_type in darwin) # we can't check for "0.0" in archive_cmds due to quoting # problems, so we reset it completely verstring= ;; *) verstring="0.0" ;; esac if test "$need_version" = no; then versuffix= else versuffix=".0.0" fi fi # Remove version info from name if versioning should be avoided if test "$avoid_version" = yes && test "$need_version" = no; then major= versuffix= verstring="" fi # Check to see if the archive will have undefined symbols. if test "$allow_undefined" = yes; then if test "$allow_undefined_flag" = unsupported; then func_warning "undefined symbols not allowed in $host shared libraries" build_libtool_libs=no build_old_libs=yes fi else # Don't allow undefined symbols. allow_undefined_flag="$no_undefined_flag" fi fi func_generate_dlsyms "$libname" "$libname" "yes" func_append libobjs " $symfileobj" test "X$libobjs" = "X " && libobjs= if test "$opt_mode" != relink; then # Remove our outputs, but don't remove object files since they # may have been created when compiling PIC objects. removelist= tempremovelist=`$ECHO "$output_objdir/*"` for p in $tempremovelist; do case $p in *.$objext | *.gcno) ;; $output_objdir/$outputname | $output_objdir/$libname.* | $output_objdir/${libname}${release}.*) if test "X$precious_files_regex" != "X"; then if $ECHO "$p" | $EGREP -e "$precious_files_regex" >/dev/null 2>&1 then continue fi fi func_append removelist " $p" ;; *) ;; esac done test -n "$removelist" && \ func_show_eval "${RM}r \$removelist" fi # Now set the variables for building old libraries. if test "$build_old_libs" = yes && test "$build_libtool_libs" != convenience ; then func_append oldlibs " $output_objdir/$libname.$libext" # Transform .lo files to .o files. oldobjs="$objs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.${libext}$/d; $lo2o" | $NL2SP` fi # Eliminate all temporary directories. #for path in $notinst_path; do # lib_search_path=`$ECHO "$lib_search_path " | $SED "s% $path % %g"` # deplibs=`$ECHO "$deplibs " | $SED "s% -L$path % %g"` # dependency_libs=`$ECHO "$dependency_libs " | $SED "s% -L$path % %g"` #done if test -n "$xrpath"; then # If the user specified any rpath flags, then add them. temp_xrpath= for libdir in $xrpath; do func_replace_sysroot "$libdir" func_append temp_xrpath " -R$func_replace_sysroot_result" case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done if test "$hardcode_into_libs" != yes || test "$build_old_libs" = yes; then dependency_libs="$temp_xrpath $dependency_libs" fi fi # Make sure dlfiles contains only unique files that won't be dlpreopened old_dlfiles="$dlfiles" dlfiles= for lib in $old_dlfiles; do case " $dlprefiles $dlfiles " in *" $lib "*) ;; *) func_append dlfiles " $lib" ;; esac done # Make sure dlprefiles contains only unique files old_dlprefiles="$dlprefiles" dlprefiles= for lib in $old_dlprefiles; do case "$dlprefiles " in *" $lib "*) ;; *) func_append dlprefiles " $lib" ;; esac done if test "$build_libtool_libs" = yes; then if test -n "$rpath"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-beos* | *-cegcc* | *-*-haiku*) # these systems don't actually have a c library (as such)! ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C library is in the System framework func_append deplibs " System.ltframework" ;; *-*-netbsd*) # Don't link with libc until the a.out ld.so is fixed. ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work ;; *) # Add libc to deplibs on all other systems if necessary. if test "$build_libtool_need_lc" = "yes"; then func_append deplibs " -lc" fi ;; esac fi # Transform deplibs into only deplibs that can be linked in shared. name_save=$name libname_save=$libname release_save=$release versuffix_save=$versuffix major_save=$major # I'm not sure if I'm treating the release correctly. I think # release should show up in the -l (ie -lgmp5) so we don't want to # add it in twice. Is that correct? release="" versuffix="" major="" newdeplibs= droppeddeps=no case $deplibs_check_method in pass_all) # Don't check for shared/static. Everything works. # This might be a little naive. We might want to check # whether the library exists or not. But this is on # osf3 & osf4 and I'm not really sure... Just # implementing what was already the behavior. newdeplibs=$deplibs ;; test_compile) # This code stresses the "libraries are programs" paradigm to its # limits. Maybe even breaks it. We compile a program, linking it # against the deplibs as a proxy for the library. Then we can check # whether they linked in statically or dynamically with ldd. $opt_dry_run || $RM conftest.c cat > conftest.c </dev/null` $nocaseglob else potential_libs=`ls $i/$libnameglob[.-]* 2>/dev/null` fi for potent_lib in $potential_libs; do # Follow soft links. if ls -lLd "$potent_lib" 2>/dev/null | $GREP " -> " >/dev/null; then continue fi # The statement above tries to avoid entering an # endless loop below, in case of cyclic links. # We might still enter an endless loop, since a link # loop can be closed while we follow links, # but so what? potlib="$potent_lib" while test -h "$potlib" 2>/dev/null; do potliblink=`ls -ld $potlib | ${SED} 's/.* -> //'` case $potliblink in [\\/]* | [A-Za-z]:[\\/]*) potlib="$potliblink";; *) potlib=`$ECHO "$potlib" | $SED 's,[^/]*$,,'`"$potliblink";; esac done if eval $file_magic_cmd \"\$potlib\" 2>/dev/null | $SED -e 10q | $EGREP "$file_magic_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib="" break 2 fi done done fi if test -n "$a_deplib" ; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib" ; then $ECHO "*** with $libname but no candidates were found. (...for file magic test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a file magic. 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But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib" ; then $ECHO "*** with $libname but no candidates were found. (...for regex pattern test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a regex pattern. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; none | unknown | *) newdeplibs="" tmp_deplibs=`$ECHO " $deplibs" | $SED 's/ -lc$//; s/ -[LR][^ ]*//g'` if test "X$allow_libtool_libs_with_static_runtimes" = "Xyes" ; then for i in $predeps $postdeps ; do # can't use Xsed below, because $i might contain '/' tmp_deplibs=`$ECHO " $tmp_deplibs" | $SED "s,$i,,"` done fi case $tmp_deplibs in *[!\ \ ]*) echo if test "X$deplibs_check_method" = "Xnone"; then echo "*** Warning: inter-library dependencies are not supported in this platform." else echo "*** Warning: inter-library dependencies are not known to be supported." fi echo "*** All declared inter-library dependencies are being dropped." droppeddeps=yes ;; esac ;; esac versuffix=$versuffix_save major=$major_save release=$release_save libname=$libname_save name=$name_save case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library with the System framework newdeplibs=`$ECHO " $newdeplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac if test "$droppeddeps" = yes; then if test "$module" = yes; then echo echo "*** Warning: libtool could not satisfy all declared inter-library" $ECHO "*** dependencies of module $libname. Therefore, libtool will create" echo "*** a static module, that should work as long as the dlopening" echo "*** application is linked with the -dlopen flag." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using \`nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** \`nm' from GNU binutils and a full rebuild may help." fi if test "$build_old_libs" = no; then oldlibs="$output_objdir/$libname.$libext" build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi else echo "*** The inter-library dependencies that have been dropped here will be" echo "*** automatically added whenever a program is linked with this library" echo "*** or is declared to -dlopen it." if test "$allow_undefined" = no; then echo echo "*** Since this library must not contain undefined symbols," echo "*** because either the platform does not support them or" echo "*** it was explicitly requested with -no-undefined," echo "*** libtool will only create a static version of it." if test "$build_old_libs" = no; then oldlibs="$output_objdir/$libname.$libext" build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi fi fi # Done checking deplibs! deplibs=$newdeplibs fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" case $host in *-*-darwin*) newdeplibs=`$ECHO " $newdeplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` new_inherited_linker_flags=`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` deplibs=`$ECHO " $deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done deplibs="$new_libs" # All the library-specific variables (install_libdir is set above). library_names= old_library= dlname= # Test again, we may have decided not to build it any more if test "$build_libtool_libs" = yes; then # Remove ${wl} instances when linking with ld. # FIXME: should test the right _cmds variable. case $archive_cmds in *\$LD\ *) wl= ;; esac if test "$hardcode_into_libs" = yes; then # Hardcode the library paths hardcode_libdirs= dep_rpath= rpath="$finalize_rpath" test "$opt_mode" != relink && rpath="$compile_rpath$rpath" for libdir in $rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then func_replace_sysroot "$libdir" libdir=$func_replace_sysroot_result if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append dep_rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval "dep_rpath=\"$hardcode_libdir_flag_spec\"" fi if test -n "$runpath_var" && test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done eval "$runpath_var='$rpath\$$runpath_var'; export $runpath_var" fi test -n "$dep_rpath" && deplibs="$dep_rpath $deplibs" fi shlibpath="$finalize_shlibpath" test "$opt_mode" != relink && shlibpath="$compile_shlibpath$shlibpath" if test -n "$shlibpath"; then eval "$shlibpath_var='$shlibpath\$$shlibpath_var'; export $shlibpath_var" fi # Get the real and link names of the library. eval shared_ext=\"$shrext_cmds\" eval library_names=\"$library_names_spec\" set dummy $library_names shift realname="$1" shift if test -n "$soname_spec"; then eval soname=\"$soname_spec\" else soname="$realname" fi if test -z "$dlname"; then dlname=$soname fi lib="$output_objdir/$realname" linknames= for link do func_append linknames " $link" done # Use standard objects if they are pic test -z "$pic_flag" && libobjs=`$ECHO "$libobjs" | $SP2NL | $SED "$lo2o" | $NL2SP` test "X$libobjs" = "X " && libobjs= delfiles= if test -n "$export_symbols" && test -n "$include_expsyms"; then $opt_dry_run || cp "$export_symbols" "$output_objdir/$libname.uexp" export_symbols="$output_objdir/$libname.uexp" func_append delfiles " $export_symbols" fi orig_export_symbols= case $host_os in cygwin* | mingw* | cegcc*) if test -n "$export_symbols" && test -z "$export_symbols_regex"; then # exporting using user supplied symfile if test "x`$SED 1q $export_symbols`" != xEXPORTS; then # and it's NOT already a .def file. Must figure out # which of the given symbols are data symbols and tag # them as such. So, trigger use of export_symbols_cmds. # export_symbols gets reassigned inside the "prepare # the list of exported symbols" if statement, so the # include_expsyms logic still works. orig_export_symbols="$export_symbols" export_symbols= always_export_symbols=yes fi fi ;; esac # Prepare the list of exported symbols if test -z "$export_symbols"; then if test "$always_export_symbols" = yes || test -n "$export_symbols_regex"; then func_verbose "generating symbol list for \`$libname.la'" export_symbols="$output_objdir/$libname.exp" $opt_dry_run || $RM $export_symbols cmds=$export_symbols_cmds save_ifs="$IFS"; IFS='~' for cmd1 in $cmds; do IFS="$save_ifs" # Take the normal branch if the nm_file_list_spec branch # doesn't work or if tool conversion is not needed. case $nm_file_list_spec~$to_tool_file_cmd in *~func_convert_file_noop | *~func_convert_file_msys_to_w32 | ~*) try_normal_branch=yes eval cmd=\"$cmd1\" func_len " $cmd" len=$func_len_result ;; *) try_normal_branch=no ;; esac if test "$try_normal_branch" = yes \ && { test "$len" -lt "$max_cmd_len" \ || test "$max_cmd_len" -le -1; } then func_show_eval "$cmd" 'exit $?' skipped_export=false elif test -n "$nm_file_list_spec"; then func_basename "$output" output_la=$func_basename_result save_libobjs=$libobjs save_output=$output output=${output_objdir}/${output_la}.nm func_to_tool_file "$output" libobjs=$nm_file_list_spec$func_to_tool_file_result func_append delfiles " $output" func_verbose "creating $NM input file list: $output" for obj in $save_libobjs; do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > "$output" eval cmd=\"$cmd1\" func_show_eval "$cmd" 'exit $?' output=$save_output libobjs=$save_libobjs skipped_export=false else # The command line is too long to execute in one step. func_verbose "using reloadable object file for export list..." skipped_export=: # Break out early, otherwise skipped_export may be # set to false by a later but shorter cmd. break fi done IFS="$save_ifs" if test -n "$export_symbols_regex" && test "X$skipped_export" != "X:"; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi fi if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols="$export_symbols" test -n "$orig_export_symbols" && tmp_export_symbols="$orig_export_symbols" $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test "X$skipped_export" != "X:" && test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for \`$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi tmp_deplibs= for test_deplib in $deplibs; do case " $convenience " in *" $test_deplib "*) ;; *) func_append tmp_deplibs " $test_deplib" ;; esac done deplibs="$tmp_deplibs" if test -n "$convenience"; then if test -n "$whole_archive_flag_spec" && test "$compiler_needs_object" = yes && test -z "$libobjs"; then # extract the archives, so we have objects to list. # TODO: could optimize this to just extract one archive. whole_archive_flag_spec= fi if test -n "$whole_archive_flag_spec"; then save_libobjs=$libobjs eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= else gentop="$output_objdir/${outputname}x" func_append generated " $gentop" func_extract_archives $gentop $convenience func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi fi if test "$thread_safe" = yes && test -n "$thread_safe_flag_spec"; then eval flag=\"$thread_safe_flag_spec\" func_append linker_flags " $flag" fi # Make a backup of the uninstalled library when relinking if test "$opt_mode" = relink; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}U && $MV $realname ${realname}U)' || exit $? fi # Do each of the archive commands. if test "$module" = yes && test -n "$module_cmds" ; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then eval test_cmds=\"$module_expsym_cmds\" cmds=$module_expsym_cmds else eval test_cmds=\"$module_cmds\" cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then eval test_cmds=\"$archive_expsym_cmds\" cmds=$archive_expsym_cmds else eval test_cmds=\"$archive_cmds\" cmds=$archive_cmds fi fi if test "X$skipped_export" != "X:" && func_len " $test_cmds" && len=$func_len_result && test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then : else # The command line is too long to link in one step, link piecewise # or, if using GNU ld and skipped_export is not :, use a linker # script. # Save the value of $output and $libobjs because we want to # use them later. If we have whole_archive_flag_spec, we # want to use save_libobjs as it was before # whole_archive_flag_spec was expanded, because we can't # assume the linker understands whole_archive_flag_spec. # This may have to be revisited, in case too many # convenience libraries get linked in and end up exceeding # the spec. if test -z "$convenience" || test -z "$whole_archive_flag_spec"; then save_libobjs=$libobjs fi save_output=$output func_basename "$output" output_la=$func_basename_result # Clear the reloadable object creation command queue and # initialize k to one. test_cmds= concat_cmds= objlist= last_robj= k=1 if test -n "$save_libobjs" && test "X$skipped_export" != "X:" && test "$with_gnu_ld" = yes; then output=${output_objdir}/${output_la}.lnkscript func_verbose "creating GNU ld script: $output" echo 'INPUT (' > $output for obj in $save_libobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done echo ')' >> $output func_append delfiles " $output" func_to_tool_file "$output" output=$func_to_tool_file_result elif test -n "$save_libobjs" && test "X$skipped_export" != "X:" && test "X$file_list_spec" != X; then output=${output_objdir}/${output_la}.lnk func_verbose "creating linker input file list: $output" : > $output set x $save_libobjs shift firstobj= if test "$compiler_needs_object" = yes; then firstobj="$1 " shift fi for obj do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done func_append delfiles " $output" func_to_tool_file "$output" output=$firstobj\"$file_list_spec$func_to_tool_file_result\" else if test -n "$save_libobjs"; then func_verbose "creating reloadable object files..." output=$output_objdir/$output_la-${k}.$objext eval test_cmds=\"$reload_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 # Loop over the list of objects to be linked. for obj in $save_libobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result if test "X$objlist" = X || test "$len" -lt "$max_cmd_len"; then func_append objlist " $obj" else # The command $test_cmds is almost too long, add a # command to the queue. if test "$k" -eq 1 ; then # The first file doesn't have a previous command to add. reload_objs=$objlist eval concat_cmds=\"$reload_cmds\" else # All subsequent reloadable object files will link in # the last one created. reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds~$reload_cmds~\$RM $last_robj\" fi last_robj=$output_objdir/$output_la-${k}.$objext func_arith $k + 1 k=$func_arith_result output=$output_objdir/$output_la-${k}.$objext objlist=" $obj" func_len " $last_robj" func_arith $len0 + $func_len_result len=$func_arith_result fi done # Handle the remaining objects by creating one last # reloadable object file. All subsequent reloadable object # files will link in the last one created. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ reload_objs="$objlist $last_robj" eval concat_cmds=\"\${concat_cmds}$reload_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\${concat_cmds}~\$RM $last_robj\" fi func_append delfiles " $output" else output= fi if ${skipped_export-false}; then func_verbose "generating symbol list for \`$libname.la'" export_symbols="$output_objdir/$libname.exp" $opt_dry_run || $RM $export_symbols libobjs=$output # Append the command to create the export file. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$export_symbols_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi fi test -n "$save_libobjs" && func_verbose "creating a temporary reloadable object file: $output" # Loop through the commands generated above and execute them. save_ifs="$IFS"; IFS='~' for cmd in $concat_cmds; do IFS="$save_ifs" $opt_silent || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test "$opt_mode" = relink; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS="$save_ifs" if test -n "$export_symbols_regex" && ${skipped_export-false}; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi if ${skipped_export-false}; then if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols="$export_symbols" test -n "$orig_export_symbols" && tmp_export_symbols="$orig_export_symbols" $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for \`$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi fi libobjs=$output # Restore the value of output. output=$save_output if test -n "$convenience" && test -n "$whole_archive_flag_spec"; then eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= fi # Expand the library linking commands again to reset the # value of $libobjs for piecewise linking. # Do each of the archive commands. if test "$module" = yes && test -n "$module_cmds" ; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then cmds=$module_expsym_cmds else cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then cmds=$archive_expsym_cmds else cmds=$archive_cmds fi fi fi if test -n "$delfiles"; then # Append the command to remove temporary files to $cmds. eval cmds=\"\$cmds~\$RM $delfiles\" fi # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop="$output_objdir/${outputname}x" func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi save_ifs="$IFS"; IFS='~' for cmd in $cmds; do IFS="$save_ifs" eval cmd=\"$cmd\" $opt_silent || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test "$opt_mode" = relink; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS="$save_ifs" # Restore the uninstalled library and exit if test "$opt_mode" = relink; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}T && $MV $realname ${realname}T && $MV ${realname}U $realname)' || exit $? if test -n "$convenience"; then if test -z "$whole_archive_flag_spec"; then func_show_eval '${RM}r "$gentop"' fi fi exit $EXIT_SUCCESS fi # Create links to the real library. for linkname in $linknames; do if test "$realname" != "$linkname"; then func_show_eval '(cd "$output_objdir" && $RM "$linkname" && $LN_S "$realname" "$linkname")' 'exit $?' fi done # If -module or -export-dynamic was specified, set the dlname. if test "$module" = yes || test "$export_dynamic" = yes; then # On all known operating systems, these are identical. dlname="$soname" fi fi ;; obj) if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then func_warning "\`-dlopen' is ignored for objects" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "\`-l' and \`-L' are ignored for objects" ;; esac test -n "$rpath" && \ func_warning "\`-rpath' is ignored for objects" test -n "$xrpath" && \ func_warning "\`-R' is ignored for objects" test -n "$vinfo" && \ func_warning "\`-version-info' is ignored for objects" test -n "$release" && \ func_warning "\`-release' is ignored for objects" case $output in *.lo) test -n "$objs$old_deplibs" && \ func_fatal_error "cannot build library object \`$output' from non-libtool objects" libobj=$output func_lo2o "$libobj" obj=$func_lo2o_result ;; *) libobj= obj="$output" ;; esac # Delete the old objects. $opt_dry_run || $RM $obj $libobj # Objects from convenience libraries. This assumes # single-version convenience libraries. Whenever we create # different ones for PIC/non-PIC, this we'll have to duplicate # the extraction. reload_conv_objs= gentop= # reload_cmds runs $LD directly, so let us get rid of # -Wl from whole_archive_flag_spec and hope we can get by with # turning comma into space.. wl= if test -n "$convenience"; then if test -n "$whole_archive_flag_spec"; then eval tmp_whole_archive_flags=\"$whole_archive_flag_spec\" reload_conv_objs=$reload_objs\ `$ECHO "$tmp_whole_archive_flags" | $SED 's|,| |g'` else gentop="$output_objdir/${obj}x" func_append generated " $gentop" func_extract_archives $gentop $convenience reload_conv_objs="$reload_objs $func_extract_archives_result" fi fi # If we're not building shared, we need to use non_pic_objs test "$build_libtool_libs" != yes && libobjs="$non_pic_objects" # Create the old-style object. reload_objs="$objs$old_deplibs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.${libext}$/d; /\.lib$/d; $lo2o" | $NL2SP`" $reload_conv_objs" ### testsuite: skip nested quoting test output="$obj" func_execute_cmds "$reload_cmds" 'exit $?' # Exit if we aren't doing a library object file. if test -z "$libobj"; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS fi if test "$build_libtool_libs" != yes; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi # Create an invalid libtool object if no PIC, so that we don't # accidentally link it into a program. # $show "echo timestamp > $libobj" # $opt_dry_run || eval "echo timestamp > $libobj" || exit $? exit $EXIT_SUCCESS fi if test -n "$pic_flag" || test "$pic_mode" != default; then # Only do commands if we really have different PIC objects. reload_objs="$libobjs $reload_conv_objs" output="$libobj" func_execute_cmds "$reload_cmds" 'exit $?' fi if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS ;; prog) case $host in *cygwin*) func_stripname '' '.exe' "$output" output=$func_stripname_result.exe;; esac test -n "$vinfo" && \ func_warning "\`-version-info' is ignored for programs" test -n "$release" && \ func_warning "\`-release' is ignored for programs" test "$preload" = yes \ && test "$dlopen_support" = unknown \ && test "$dlopen_self" = unknown \ && test "$dlopen_self_static" = unknown && \ func_warning "\`LT_INIT([dlopen])' not used. Assuming no dlopen support." case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library is the System framework compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's/ -lc / System.ltframework /'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac case $host in *-*-darwin*) # Don't allow lazy linking, it breaks C++ global constructors # But is supposedly fixed on 10.4 or later (yay!). if test "$tagname" = CXX ; then case ${MACOSX_DEPLOYMENT_TARGET-10.0} in 10.[0123]) func_append compile_command " ${wl}-bind_at_load" func_append finalize_command " ${wl}-bind_at_load" ;; esac fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $compile_deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $compile_deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done compile_deplibs="$new_libs" func_append compile_command " $compile_deplibs" func_append finalize_command " $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`${ECHO} "$libdir" | ${SED} -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; ::) dllsearchpath=$libdir;; *) func_append dllsearchpath ":$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath="$rpath" rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) func_append finalize_perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath="$rpath" if test -n "$libobjs" && test "$build_old_libs" = yes; then # Transform all the library objects into standard objects. compile_command=`$ECHO "$compile_command" | $SP2NL | $SED "$lo2o" | $NL2SP` finalize_command=`$ECHO "$finalize_command" | $SP2NL | $SED "$lo2o" | $NL2SP` fi func_generate_dlsyms "$outputname" "@PROGRAM@" "no" # template prelinking step if test -n "$prelink_cmds"; then func_execute_cmds "$prelink_cmds" 'exit $?' fi wrappers_required=yes case $host in *cegcc* | *mingw32ce*) # Disable wrappers for cegcc and mingw32ce hosts, we are cross compiling anyway. wrappers_required=no ;; *cygwin* | *mingw* ) if test "$build_libtool_libs" != yes; then wrappers_required=no fi ;; *) if test "$need_relink" = no || test "$build_libtool_libs" != yes; then wrappers_required=no fi ;; esac if test "$wrappers_required" = no; then # Replace the output file specification. compile_command=`$ECHO "$compile_command" | $SED 's%@OUTPUT@%'"$output"'%g'` link_command="$compile_command$compile_rpath" # We have no uninstalled library dependencies, so finalize right now. exit_status=0 func_show_eval "$link_command" 'exit_status=$?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Delete the generated files. if test -f "$output_objdir/${outputname}S.${objext}"; then func_show_eval '$RM "$output_objdir/${outputname}S.${objext}"' fi exit $exit_status fi if test -n "$compile_shlibpath$finalize_shlibpath"; then compile_command="$shlibpath_var=\"$compile_shlibpath$finalize_shlibpath\$$shlibpath_var\" $compile_command" fi if test -n "$finalize_shlibpath"; then finalize_command="$shlibpath_var=\"$finalize_shlibpath\$$shlibpath_var\" $finalize_command" fi compile_var= finalize_var= if test -n "$runpath_var"; then if test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done compile_var="$runpath_var=\"$rpath\$$runpath_var\" " fi if test -n "$finalize_perm_rpath"; then # We should set the runpath_var. rpath= for dir in $finalize_perm_rpath; do func_append rpath "$dir:" done finalize_var="$runpath_var=\"$rpath\$$runpath_var\" " fi fi if test "$no_install" = yes; then # We don't need to create a wrapper script. link_command="$compile_var$compile_command$compile_rpath" # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output"'%g'` # Delete the old output file. $opt_dry_run || $RM $output # Link the executable and exit func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi exit $EXIT_SUCCESS fi if test "$hardcode_action" = relink; then # Fast installation is not supported link_command="$compile_var$compile_command$compile_rpath" relink_command="$finalize_var$finalize_command$finalize_rpath" func_warning "this platform does not like uninstalled shared libraries" func_warning "\`$output' will be relinked during installation" else if test "$fast_install" != no; then link_command="$finalize_var$compile_command$finalize_rpath" if test "$fast_install" = yes; then relink_command=`$ECHO "$compile_var$compile_command$compile_rpath" | $SED 's%@OUTPUT@%\$progdir/\$file%g'` else # fast_install is set to needless relink_command= fi else link_command="$compile_var$compile_command$compile_rpath" relink_command="$finalize_var$finalize_command$finalize_rpath" fi fi # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output_objdir/$outputname"'%g'` # Delete the old output files. $opt_dry_run || $RM $output $output_objdir/$outputname $output_objdir/lt-$outputname func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output_objdir/$outputname" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output_objdir/$outputname"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Now create the wrapper script. func_verbose "creating $output" # Quote the relink command for shipping. if test -n "$relink_command"; then # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done relink_command="(cd `pwd`; $relink_command)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` fi # Only actually do things if not in dry run mode. $opt_dry_run || { # win32 will think the script is a binary if it has # a .exe suffix, so we strip it off here. case $output in *.exe) func_stripname '' '.exe' "$output" output=$func_stripname_result ;; esac # test for cygwin because mv fails w/o .exe extensions case $host in *cygwin*) exeext=.exe func_stripname '' '.exe' "$outputname" outputname=$func_stripname_result ;; *) exeext= ;; esac case $host in *cygwin* | *mingw* ) func_dirname_and_basename "$output" "" "." output_name=$func_basename_result output_path=$func_dirname_result cwrappersource="$output_path/$objdir/lt-$output_name.c" cwrapper="$output_path/$output_name.exe" $RM $cwrappersource $cwrapper trap "$RM $cwrappersource $cwrapper; exit $EXIT_FAILURE" 1 2 15 func_emit_cwrapperexe_src > $cwrappersource # The wrapper executable is built using the $host compiler, # because it contains $host paths and files. 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" >&6; } if test "${lt_cv_nm_interface+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:__oline__: $ac_compile\"" >&5) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&5 (eval echo "\"\$as_me:__oline__: $NM \\\"conftest.$ac_objext\\\"\"" >&5) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&5 (eval echo "\"\$as_me:__oline__: output\"" >&5) cat conftest.out >&5 if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_nm_interface" >&5 $as_echo "$lt_cv_nm_interface" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether ln -s works" >&5 $as_echo_n "checking whether ln -s works... 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Even if it were fixed, the result of this # check would be larger than it should be. lt_cv_sys_max_cmd_len=12288; # 12K is about right ;; gnu*) # Under GNU Hurd, this test is not required because there is # no limit to the length of command line arguments. # Libtool will interpret -1 as no limit whatsoever lt_cv_sys_max_cmd_len=-1; ;; cygwin* | mingw* | cegcc*) # On Win9x/ME, this test blows up -- it succeeds, but takes # about 5 minutes as the teststring grows exponentially. # Worse, since 9x/ME are not pre-emptively multitasking, # you end up with a "frozen" computer, even though with patience # the test eventually succeeds (with a max line length of 256k). # Instead, let's just punt: use the minimum linelength reported by # all of the supported platforms: 8192 (on NT/2K/XP). lt_cv_sys_max_cmd_len=8192; ;; amigaos*) # On AmigaOS with pdksh, this test takes hours, literally. # So we just punt and use a minimum line length of 8192. lt_cv_sys_max_cmd_len=8192; ;; netbsd* | freebsd* | openbsd* | darwin* | dragonfly*) # This has been around since 386BSD, at least. Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`$SHELL $0 --fallback-echo "X$teststring$teststring" 2>/dev/null` \ = "XX$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n $lt_cv_sys_max_cmd_len ; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands some XSI constructs" >&5 $as_echo_n "checking whether the shell understands some XSI constructs... 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" >&6; } lt_shell_append=no ( foo=bar; set foo baz; eval "$1+=\$2" && test "$foo" = barbaz ) \ >/dev/null 2>&1 \ && lt_shell_append=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_shell_append" >&5 $as_echo "$lt_shell_append" >&6; } if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if test "${lt_cv_ld_reload_flag+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if test "${lt_cv_deplibs_check_method+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else lt_cv_deplibs_check_method='file_magic file format pei*-i386(.*architecture: i386)?' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9].[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be Linux ELF. linux* | k*bsd*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ar", so it can be a program name with args. set dummy ${ac_tool_prefix}ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_AR="${ac_tool_prefix}ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_AR"; then ac_ct_AR=$AR # Extract the first word of "ar", so it can be a program name with args. set dummy ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_AR="ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi else AR="$ac_cv_prog_AR" fi test -z "$AR" && AR=ar test -z "$AR_FLAGS" && AR_FLAGS=cru if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib" fi # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if test "${lt_cv_sys_global_symbol_pipe+set}" = set; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ const struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_save_LIBS="$LIBS" lt_save_CFLAGS="$CFLAGS" LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS="$lt_save_LIBS" CFLAGS="$lt_save_CFLAGS" else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi @%:@ Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line __oline__ "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if test "${lt_cv_cc_needs_belf+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; sparc*-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) LD="${LD-ld} -m elf64_sparc" ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... " >&6; } if test "${lt_cv_apple_cc_single_mod+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_apple_cc_single_mod=no if test -z "${LT_MULTI_MODULE}"; then # By default we will add the -single_module flag. You can override # by either setting the environment variable LT_MULTI_MODULE # non-empty at configure time, or by adding -multi_module to the # link flags. rm -rf libconftest.dylib* echo "int foo(void){return 1;}" > conftest.c echo "$LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c" >&5 $LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c 2>conftest.err _lt_result=$? if test -f libconftest.dylib && test ! -s conftest.err && test $_lt_result = 0; then lt_cv_apple_cc_single_mod=yes else cat conftest.err >&5 fi rm -rf libconftest.dylib* rm -f conftest.* fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_apple_cc_single_mod" >&5 $as_echo "$lt_cv_apple_cc_single_mod" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -exported_symbols_list linker flag" >&5 $as_echo_n "checking for -exported_symbols_list linker flag... " >&6; } if test "${lt_cv_ld_exported_symbols_list+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_exported_symbols_list=no save_LDFLAGS=$LDFLAGS echo "_main" > conftest.sym LDFLAGS="$LDFLAGS -Wl,-exported_symbols_list,conftest.sym" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_ld_exported_symbols_list=yes else lt_cv_ld_exported_symbols_list=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_exported_symbols_list" >&5 $as_echo "$lt_cv_ld_exported_symbols_list" >&6; } case $host_os in rhapsody* | darwin1.[012]) _lt_dar_allow_undefined='${wl}-undefined ${wl}suppress' ;; darwin1.*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; darwin*) # darwin 5.x on # if running on 10.5 or later, the deployment target defaults # to the OS version, if on x86, and 10.4, the deployment # target defaults to 10.4. Don't you love it? case ${MACOSX_DEPLOYMENT_TARGET-10.0},$host in 10.0,*86*-darwin8*|10.0,*-darwin[91]*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; 10.[012]*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; 10.*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; esac ;; esac if test "$lt_cv_apple_cc_single_mod" = "yes"; then _lt_dar_single_mod='$single_module' fi if test "$lt_cv_ld_exported_symbols_list" = "yes"; then _lt_dar_export_syms=' ${wl}-exported_symbols_list,$output_objdir/${libname}-symbols.expsym' else _lt_dar_export_syms='~$NMEDIT -s $output_objdir/${libname}-symbols.expsym ${lib}' fi if test "$DSYMUTIL" != ":"; then _lt_dsymutil='~$DSYMUTIL $lib || :' else _lt_dsymutil= fi ;; esac ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 $as_echo_n "checking how to run the C preprocessor... 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Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : else { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 $as_echo "$as_me: error: in \`$ac_pwd':" >&2;} as_fn_error "C preprocessor \"$CPP\" fails sanity check See \`config.log' for more details." "$LINENO" 5; } fi ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 $as_echo_n "checking for ANSI C header files... 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'A' + ((c) - 'a') : (c)) #else # define ISLOWER(c) \ (('a' <= (c) && (c) <= 'i') \ || ('j' <= (c) && (c) <= 'r') \ || ('s' <= (c) && (c) <= 'z')) # define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c)) #endif #define XOR(e, f) (((e) && !(f)) || (!(e) && (f))) int main () { int i; for (i = 0; i < 256; i++) if (XOR (islower (i), ISLOWER (i)) || toupper (i) != TOUPPER (i)) return 2; return 0; } _ACEOF if ac_fn_c_try_run "$LINENO"; then : else ac_cv_header_stdc=no fi rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ conftest.$ac_objext conftest.beam conftest.$ac_ext fi fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5 $as_echo "$ac_cv_header_stdc" >&6; } if test $ac_cv_header_stdc = yes; then $as_echo "@%:@define STDC_HEADERS 1" >>confdefs.h fi # On IRIX 5.3, sys/types and inttypes.h are conflicting. for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \ inttypes.h stdint.h unistd.h do : as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh` ac_fn_c_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default " eval as_val=\$$as_ac_Header if test "x$as_val" = x""yes; then : cat >>confdefs.h <<_ACEOF @%:@define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1 _ACEOF fi done for ac_header in dlfcn.h do : ac_fn_c_check_header_compile "$LINENO" "dlfcn.h" "ac_cv_header_dlfcn_h" "$ac_includes_default " if test "x$ac_cv_header_dlfcn_h" = x""yes; then : cat >>confdefs.h <<_ACEOF @%:@define HAVE_DLFCN_H 1 _ACEOF fi done # Set options enable_dlopen=no enable_win32_dll=no @%:@ Check whether --enable-shared was given. if test "${enable_shared+set}" = set; then : enableval=$enable_shared; p=${PACKAGE-default} case $enableval in yes) enable_shared=yes ;; no) enable_shared=no ;; *) enable_shared=no # Look at the argument we got. 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In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds='' hardcode_direct=yes hardcode_direct_absolute=yes hardcode_libdir_separator=':' link_all_deplibs=yes file_list_spec='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L=yes hardcode_libdir_flag_spec='-L$libdir' hardcode_libdir_separator= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' ${wl}-bernotok' allow_undefined_flag=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' archive_cmds_need_lc=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; m68k) archive_cmds='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds='true' # FIXME: Should let the user specify the lib program. old_archive_cmds='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes=yes ;; darwin* | rhapsody*) archive_cmds_need_lc=no hardcode_direct=no hardcode_automatic=yes hardcode_shlibpath_var=unsupported whole_archive_flag_spec='' link_all_deplibs=yes allow_undefined_flag="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs=no fi ;; dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; freebsd1*) ld_shlibs=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds='$CC -shared -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds='$RM $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_separator=: hardcode_direct=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes export_dynamic_flag_spec='${wl}-E' ;; hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld='+b $libdir' hardcode_libdir_separator=: hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_separator=: case $host_cpu in hppa*64*|ia64*) hardcode_direct=no hardcode_shlibpath_var=no ;; *) hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo(void) {} _ACEOF if ac_fn_c_try_link "$LINENO"; then : archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' export_dynamic_flag_spec='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-R$libdir' ;; *) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; 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irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test "$lt_cv_prog_gnu_ld" = yes; then version_type=linux else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be Linux ELF. linux* | k*bsd*-gnu) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$lt_prog_compiler_wl\"; \ LDFLAGS=\"\$LDFLAGS $hardcode_libdir_flag_spec\"" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : if ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null; then : shlibpath_overrides_runpath=yes fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS libdir=$save_libdir # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Append ld.so.conf contents to the search path if test -f /etc/ld.so.conf; then lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '` sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" fi # We used to test for /lib/ld.so.1 and disable shared libraries on # powerpc, because MkLinux only supported shared libraries with the # GNU dynamic linker. Since this was broken with cross compilers, # most powerpc-linux boxes support dynamic linking these days and # people can always --disable-shared, the test was removed, and we # assume the GNU/Linux dynamic linker is in use. dynamic_linker='GNU/Linux ld.so' ;; netbsd*) version_type=sunos need_lib_prefix=no need_version=no if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' dynamic_linker='NetBSD (a.out) ld.so' else library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' dynamic_linker='NetBSD ld.elf_so' fi shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes ;; newsos6) version_type=linux library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; *nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd*) version_type=sunos sys_lib_dlsearch_path_spec="/usr/lib" need_lib_prefix=no # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs. case $host_os in openbsd3.3 | openbsd3.3.*) need_version=yes ;; *) need_version=no ;; esac library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then case $host_os in openbsd2.[89] | openbsd2.[89].*) shlibpath_overrides_runpath=no ;; *) shlibpath_overrides_runpath=yes ;; esac else shlibpath_overrides_runpath=yes fi ;; os2*) libname_spec='$name' shrext_cmds=".dll" need_lib_prefix=no library_names_spec='$libname${shared_ext} $libname.a' dynamic_linker='OS/2 ld.exe' shlibpath_var=LIBPATH ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec" ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test "$with_gnu_ld" = yes; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; siemens) need_lib_prefix=no ;; motorola) need_lib_prefix=no need_version=no shlibpath_overrides_runpath=no sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib' ;; esac ;; sysv4*MP*) if test -d /usr/nec ;then version_type=linux library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}' soname_spec='$libname${shared_ext}.$major' shlibpath_var=LD_LIBRARY_PATH fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) version_type=freebsd-elf need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes if test "$with_gnu_ld" = yes; then sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib' else sys_lib_search_path_spec='/usr/ccs/lib /usr/lib' case $host_os in sco3.2v5*) sys_lib_search_path_spec="$sys_lib_search_path_spec /lib" ;; esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. Preferred cross-host = GNU/Linux. version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; uts4*) version_type=linux library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH ;; *) dynamic_linker=no ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: $dynamic_linker" >&5 $as_echo "$dynamic_linker" >&6; } test "$dynamic_linker" = no && can_build_shared=no variables_saved_for_relink="PATH $shlibpath_var $runpath_var" if test "$GCC" = yes; then variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH" fi if test "${lt_cv_sys_lib_search_path_spec+set}" = set; then sys_lib_search_path_spec="$lt_cv_sys_lib_search_path_spec" fi if test "${lt_cv_sys_lib_dlsearch_path_spec+set}" = set; then sys_lib_dlsearch_path_spec="$lt_cv_sys_lib_dlsearch_path_spec" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to hardcode library paths into programs" >&5 $as_echo_n "checking how to hardcode library paths into programs... " >&6; } hardcode_action= if test -n "$hardcode_libdir_flag_spec" || test -n "$runpath_var" || test "X$hardcode_automatic" = "Xyes" ; then # We can hardcode non-existent directories. if test "$hardcode_direct" != no && # If the only mechanism to avoid hardcoding is shlibpath_var, we # have to relink, otherwise we might link with an installed library # when we should be linking with a yet-to-be-installed one ## test "$_LT_TAGVAR(hardcode_shlibpath_var, )" != no && test "$hardcode_minus_L" != no; then # Linking always hardcodes the temporary library directory. hardcode_action=relink else # We can link without hardcoding, and we can hardcode nonexisting dirs. hardcode_action=immediate fi else # We cannot hardcode anything, or else we can only hardcode existing # directories. hardcode_action=unsupported fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $hardcode_action" >&5 $as_echo "$hardcode_action" >&6; } if test "$hardcode_action" = relink || test "$inherit_rpath" = yes; then # Fast installation is not supported enable_fast_install=no elif test "$shlibpath_overrides_runpath" = yes || test "$enable_shared" = no; then # Fast installation is not necessary enable_fast_install=needless fi if test "x$enable_dlopen" != xyes; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen="load_add_on" lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen="LoadLibrary" lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen="dlopen" lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if test "${ac_cv_lib_dl_dlopen+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = x""yes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl" else lt_cv_dlopen="dyld" lt_cv_dlopen_libs= lt_cv_dlopen_self=yes fi ;; *) ac_fn_c_check_func "$LINENO" "shl_load" "ac_cv_func_shl_load" if test "x$ac_cv_func_shl_load" = x""yes; then : lt_cv_dlopen="shl_load" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for shl_load in -ldld" >&5 $as_echo_n "checking for shl_load in -ldld... " >&6; } if test "${ac_cv_lib_dld_shl_load+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char shl_load (); int main () { return shl_load (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_shl_load=yes else ac_cv_lib_dld_shl_load=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_shl_load" >&5 $as_echo "$ac_cv_lib_dld_shl_load" >&6; } if test "x$ac_cv_lib_dld_shl_load" = x""yes; then : lt_cv_dlopen="shl_load" lt_cv_dlopen_libs="-ldld" else ac_fn_c_check_func "$LINENO" "dlopen" "ac_cv_func_dlopen" if test "x$ac_cv_func_dlopen" = x""yes; then : lt_cv_dlopen="dlopen" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if test "${ac_cv_lib_dl_dlopen+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = x""yes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -lsvld" >&5 $as_echo_n "checking for dlopen in -lsvld... " >&6; } if test "${ac_cv_lib_svld_dlopen+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-lsvld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_svld_dlopen=yes else ac_cv_lib_svld_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_svld_dlopen" >&5 $as_echo "$ac_cv_lib_svld_dlopen" >&6; } if test "x$ac_cv_lib_svld_dlopen" = x""yes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-lsvld" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dld_link in -ldld" >&5 $as_echo_n "checking for dld_link in -ldld... " >&6; } if test "${ac_cv_lib_dld_dld_link+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dld_link (); int main () { return dld_link (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_dld_link=yes else ac_cv_lib_dld_dld_link=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_dld_link" >&5 $as_echo "$ac_cv_lib_dld_dld_link" >&6; } if test "x$ac_cv_lib_dld_dld_link" = x""yes; then : lt_cv_dlopen="dld_link" lt_cv_dlopen_libs="-ldld" fi fi fi fi fi fi ;; esac if test "x$lt_cv_dlopen" != xno; then enable_dlopen=yes else enable_dlopen=no fi case $lt_cv_dlopen in dlopen) save_CPPFLAGS="$CPPFLAGS" test "x$ac_cv_header_dlfcn_h" = xyes && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H" save_LDFLAGS="$LDFLAGS" wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\" save_LIBS="$LIBS" LIBS="$lt_cv_dlopen_libs $LIBS" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether a program can dlopen itself" >&5 $as_echo_n "checking whether a program can dlopen itself... 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LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # save warnings/boilerplate of simple test code ac_outfile=conftest.$ac_objext echo "$lt_simple_compile_test_code" >conftest.$ac_ext eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err _lt_compiler_boilerplate=`cat conftest.err` $RM conftest* ac_outfile=conftest.$ac_objext echo "$lt_simple_link_test_code" >conftest.$ac_ext eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err _lt_linker_boilerplate=`cat conftest.err` $RM -r conftest* # Allow CC to be a program name with arguments. lt_save_CC="$CC" lt_save_GCC=$GCC CC=${F77-"f77"} compiler=$CC compiler_F77=$CC for cc_temp in $compiler""; do case $cc_temp in compile | *[\\/]compile | ccache | *[\\/]ccache ) ;; distcc | *[\\/]distcc | purify | *[\\/]purify ) ;; \-*) ;; *) break;; esac done cc_basename=`$ECHO "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"` GCC=$G77 if test -n "$compiler"; then { $as_echo "$as_me:${as_lineno-$LINENO}: checking if libtool supports shared libraries" >&5 $as_echo_n "checking if libtool supports shared libraries... " >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: result: $can_build_shared" >&5 $as_echo "$can_build_shared" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether to build shared libraries" >&5 $as_echo_n "checking whether to build shared libraries... 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On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) lt_prog_compiler_pic_F77='-fPIC' ;; esac ;; interix[3-9]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. lt_prog_compiler_can_build_shared_F77=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. lt_prog_compiler_pic_F77='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then lt_prog_compiler_pic_F77=-Kconform_pic fi ;; *) lt_prog_compiler_pic_F77='-fPIC' ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) lt_prog_compiler_wl_F77='-Wl,' if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor lt_prog_compiler_static_F77='-Bstatic' else lt_prog_compiler_static_F77='-bnso -bI:/lib/syscalls.exp' fi ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). lt_prog_compiler_pic_F77='-DDLL_EXPORT' ;; hpux9* | hpux10* | hpux11*) lt_prog_compiler_wl_F77='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) lt_prog_compiler_pic_F77='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? lt_prog_compiler_static_F77='${wl}-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) lt_prog_compiler_wl_F77='-Wl,' # PIC (with -KPIC) is the default. lt_prog_compiler_static_F77='-non_shared' ;; linux* | k*bsd*-gnu) case $cc_basename in # old Intel for x86_64 which still supported -KPIC. ecc*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-fPIC' lt_prog_compiler_static_F77='-static' ;; # Lahey Fortran 8.1. lf95*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='--shared' lt_prog_compiler_static_F77='--static' ;; pgcc* | pgf77* | pgf90* | pgf95*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-fpic' lt_prog_compiler_static_F77='-Bstatic' ;; ccc*) lt_prog_compiler_wl_F77='-Wl,' # All Alpha code is PIC. lt_prog_compiler_static_F77='-non_shared' ;; xl*) # IBM XL C 8.0/Fortran 10.1 on PPC lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-qpic' lt_prog_compiler_static_F77='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' lt_prog_compiler_wl_F77='-Wl,' ;; *Sun\ F*) # Sun Fortran 8.3 passes all unrecognized flags to the linker lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' lt_prog_compiler_wl_F77='' ;; esac ;; esac ;; newsos6) lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. lt_prog_compiler_pic_F77='-fPIC -shared' ;; osf3* | osf4* | osf5*) lt_prog_compiler_wl_F77='-Wl,' # All OSF/1 code is PIC. lt_prog_compiler_static_F77='-non_shared' ;; rdos*) lt_prog_compiler_static_F77='-non_shared' ;; solaris*) lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' case $cc_basename in f77* | f90* | f95*) lt_prog_compiler_wl_F77='-Qoption ld ';; *) lt_prog_compiler_wl_F77='-Wl,';; esac ;; sunos4*) lt_prog_compiler_wl_F77='-Qoption ld ' lt_prog_compiler_pic_F77='-PIC' lt_prog_compiler_static_F77='-Bstatic' ;; sysv4 | sysv4.2uw2* | sysv4.3*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' ;; sysv4*MP*) if test -d /usr/nec ;then lt_prog_compiler_pic_F77='-Kconform_pic' lt_prog_compiler_static_F77='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_pic_F77='-KPIC' lt_prog_compiler_static_F77='-Bstatic' ;; unicos*) lt_prog_compiler_wl_F77='-Wl,' lt_prog_compiler_can_build_shared_F77=no ;; uts4*) lt_prog_compiler_pic_F77='-pic' lt_prog_compiler_static_F77='-Bstatic' ;; *) lt_prog_compiler_can_build_shared_F77=no ;; esac fi case $host_os in # For platforms which do not support PIC, -DPIC is meaningless: *djgpp*) lt_prog_compiler_pic_F77= ;; *) lt_prog_compiler_pic_F77="$lt_prog_compiler_pic_F77@&t@" ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_prog_compiler_pic_F77" >&5 $as_echo "$lt_prog_compiler_pic_F77" >&6; } # # Check to make sure the PIC flag actually works. # if test -n "$lt_prog_compiler_pic_F77"; then { $as_echo "$as_me:${as_lineno-$LINENO}: checking if $compiler PIC flag $lt_prog_compiler_pic_F77 works" >&5 $as_echo_n "checking if $compiler PIC flag $lt_prog_compiler_pic_F77 works... 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FIXME archive_cmds_F77='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' else ld_shlibs_F77=no fi ;; cygwin* | mingw* | pw32* | cegcc*) # _LT_TAGVAR(hardcode_libdir_flag_spec, F77) is actually meaningless, # as there is no search path for DLLs. hardcode_libdir_flag_spec_F77='-L$libdir' allow_undefined_flag_F77=unsupported always_export_symbols_F77=no enable_shared_with_static_runtimes_F77=yes export_symbols_cmds_F77='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1 DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' if $LD --help 2>&1 | $GREP 'auto-import' > /dev/null; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' # If the export-symbols file already is a .def file (1st line # is EXPORTS), use it as is; otherwise, prepend... archive_expsym_cmds_F77='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then cp $export_symbols $output_objdir/$soname.def; else echo EXPORTS > $output_objdir/$soname.def; cat $export_symbols >> $output_objdir/$soname.def; fi~ $CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' else ld_shlibs_F77=no fi ;; interix[3-9]*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc. # Instead, shared libraries are loaded at an image base (0x10000000 by # default) and relocated if they conflict, which is a slow very memory # consuming and fragmenting process. To avoid this, we pick a random, # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link # time. Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds_F77='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag= tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95*) # Portland Group f77 and f90 compilers whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec_F77= tmp_sharedflag='--shared' ;; xl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec_F77='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object_F77=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds_F77='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_F77='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec_F77='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec_F77= hardcode_libdir_flag_spec_ld_F77='-rpath $libdir' archive_cmds_F77='$LD -shared $libobjs $deplibs $compiler_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_F77='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $compiler_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs_F77=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs_F77=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs_F77=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; esac ;; sunos4*) archive_cmds_F77='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_F77=no fi ;; esac if test "$ld_shlibs_F77" = no; then runpath_var= hardcode_libdir_flag_spec_F77= export_dynamic_flag_spec_F77= whole_archive_flag_spec_F77= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag_F77=unsupported always_export_symbols_F77=yes archive_expsym_cmds_F77='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L_F77=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct_F77=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds_F77='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds_F77='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_F77='' hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes file_list_spec_F77='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_F77=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_F77=yes hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_libdir_separator_F77= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_F77='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_F77=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_F77='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_F77='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_F77="-z nodefs" archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_F77=' ${wl}-bernotok' allow_undefined_flag_F77=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_F77='$convenience' archive_cmds_need_lc_F77=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_F77=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_F77='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_F77='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path_F77='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes_F77=yes ;; darwin* | rhapsody*) archive_cmds_need_lc_F77=no hardcode_direct_F77=no hardcode_automatic_F77=yes hardcode_shlibpath_var_F77=unsupported whole_archive_flag_spec_F77='' link_all_deplibs_F77=yes allow_undefined_flag_F77="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds_F77="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_F77="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_F77="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_F77="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_F77=no fi ;; dgux*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; freebsd1*) ld_shlibs_F77=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_F77='$CC -shared -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_F77='$RM $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_F77='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes export_dynamic_flag_spec_F77='${wl}-E' ;; hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld_F77='+b $libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no ;; *) hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF int foo(void) {} _ACEOF if ac_fn_f77_try_link "$LINENO"; then : archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: inherit_rpath_F77=yes link_all_deplibs_F77=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; newsos6) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_shlibpath_var_F77=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no hardcode_direct_absolute_F77=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-R$libdir' ;; *) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_F77=no fi ;; os2*) hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes allow_undefined_flag_F77=unsupported archive_cmds_F77='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_F77='-rpath $libdir' fi archive_cmds_need_lc_F77='no' hardcode_libdir_separator_F77=: ;; solaris*) no_undefined_flag_F77=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_F77='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_F77='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_shlibpath_var_F77=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec_F77='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec_F77='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs_F77=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds_F77='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; sysv4) case $host_vendor in sni) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds_F77='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds_F77='$CC -r -o $output$reload_objs' hardcode_direct_F77=no ;; motorola) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var_F77=no ;; sysv4.3*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_F77=no export_dynamic_flag_spec_F77='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_F77=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs_F77=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag_F77='${wl}-z,text' archive_cmds_need_lc_F77=no hardcode_shlibpath_var_F77=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds_F77='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. If we're not using GNU ld we use -z text # though, which does catch some bad symbols but isn't as heavy-handed # as -z defs. no_undefined_flag_F77='${wl}-z,text' allow_undefined_flag_F77='${wl}-z,nodefs' archive_cmds_need_lc_F77=no hardcode_shlibpath_var_F77=no hardcode_libdir_flag_spec_F77='${wl}-R,$libdir' hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes export_dynamic_flag_spec_F77='${wl}-Bexport' runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds_F77='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; uts4*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; *) ld_shlibs_F77=no ;; esac if test x$host_vendor = xsni; then case $host in sysv4 | sysv4.2uw2* | sysv4.3* | sysv5*) export_dynamic_flag_spec_F77='${wl}-Blargedynsym' ;; esac fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ld_shlibs_F77" >&5 $as_echo "$ld_shlibs_F77" >&6; } test "$ld_shlibs_F77" = no && can_build_shared=no with_gnu_ld_F77=$with_gnu_ld # # Do we need to explicitly link libc? # case "x$archive_cmds_need_lc_F77" in x|xyes) # Assume -lc should be added archive_cmds_need_lc_F77=yes if test "$enable_shared" = yes && test "$GCC" = yes; then case $archive_cmds_F77 in *'~'*) # FIXME: we may have to deal with multi-command sequences. ;; '$CC '*) # Test whether the compiler implicitly links with -lc since on some # systems, -lgcc has to come before -lc. If gcc already passes -lc # to ld, don't add -lc before -lgcc. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether -lc should be explicitly linked in" >&5 $as_echo_n "checking whether -lc should be explicitly linked in... 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" >&6; } library_names_spec= libname_spec='lib$name' soname_spec= shrext_cmds=".so" postinstall_cmds= postuninstall_cmds= finish_cmds= finish_eval= shlibpath_var= shlibpath_overrides_runpath=unknown version_type=none dynamic_linker="$host_os ld.so" sys_lib_dlsearch_path_spec="/lib /usr/lib" need_lib_prefix=unknown hardcode_into_libs=no # when you set need_version to no, make sure it does not cause -set_version # flags to be left without arguments need_version=unknown case $host_os in aix3*) version_type=linux library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a' shlibpath_var=LIBPATH # AIX 3 has no versioning support, so we append a major version to the name. soname_spec='${libname}${release}${shared_ext}$major' ;; aix[4-9]*) version_type=linux need_lib_prefix=no need_version=no hardcode_into_libs=yes if test "$host_cpu" = ia64; then # AIX 5 supports IA64 library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH else # With GCC up to 2.95.x, collect2 would create an import file # for dependence libraries. 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Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`$SHELL $0 --fallback-echo "X$teststring$teststring" 2>/dev/null` \ = "XX$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n $lt_cv_sys_max_cmd_len ; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands some XSI constructs" >&5 $as_echo_n "checking whether the shell understands some XSI constructs... " >&6; } # Try some XSI features xsi_shell=no ( _lt_dummy="a/b/c" test "${_lt_dummy##*/},${_lt_dummy%/*},"${_lt_dummy%"$_lt_dummy"}, \ = c,a/b,, \ && eval 'test $(( 1 + 1 )) -eq 2 \ && test "${#_lt_dummy}" -eq 5' ) >/dev/null 2>&1 \ && xsi_shell=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $xsi_shell" >&5 $as_echo "$xsi_shell" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands \"+=\"" >&5 $as_echo_n "checking whether the shell understands \"+=\"... " >&6; } lt_shell_append=no ( foo=bar; set foo baz; eval "$1+=\$2" && test "$foo" = barbaz ) \ >/dev/null 2>&1 \ && lt_shell_append=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_shell_append" >&5 $as_echo "$lt_shell_append" >&6; } if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if test "${lt_cv_ld_reload_flag+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if test "${lt_cv_deplibs_check_method+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else lt_cv_deplibs_check_method='file_magic file format pei*-i386(.*architecture: i386)?' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9].[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be Linux ELF. linux* | k*bsd*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ar", so it can be a program name with args. set dummy ${ac_tool_prefix}ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_AR="${ac_tool_prefix}ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_AR"; then ac_ct_AR=$AR # Extract the first word of "ar", so it can be a program name with args. set dummy ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_AR="ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi else AR="$ac_cv_prog_AR" fi test -z "$AR" && AR=ar test -z "$AR_FLAGS" && AR_FLAGS=cru if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib" fi # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if test "${lt_cv_sys_global_symbol_pipe+set}" = set; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ const struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_save_LIBS="$LIBS" lt_save_CFLAGS="$CFLAGS" LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS="$lt_save_LIBS" CFLAGS="$lt_save_CFLAGS" else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi @%:@ Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line __oline__ "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if test "${lt_cv_cc_needs_belf+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; sparc*-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) LD="${LD-ld} -m elf64_sparc" ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... " >&6; } if test "${lt_cv_apple_cc_single_mod+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_apple_cc_single_mod=no if test -z "${LT_MULTI_MODULE}"; then # By default we will add the -single_module flag. You can override # by either setting the environment variable LT_MULTI_MODULE # non-empty at configure time, or by adding -multi_module to the # link flags. rm -rf libconftest.dylib* echo "int foo(void){return 1;}" > conftest.c echo "$LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c" >&5 $LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c 2>conftest.err _lt_result=$? if test -f libconftest.dylib && test ! -s conftest.err && test $_lt_result = 0; then lt_cv_apple_cc_single_mod=yes else cat conftest.err >&5 fi rm -rf libconftest.dylib* rm -f conftest.* fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_apple_cc_single_mod" >&5 $as_echo "$lt_cv_apple_cc_single_mod" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -exported_symbols_list linker flag" >&5 $as_echo_n "checking for -exported_symbols_list linker flag... " >&6; } if test "${lt_cv_ld_exported_symbols_list+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_exported_symbols_list=no save_LDFLAGS=$LDFLAGS echo "_main" > conftest.sym LDFLAGS="$LDFLAGS -Wl,-exported_symbols_list,conftest.sym" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_ld_exported_symbols_list=yes else lt_cv_ld_exported_symbols_list=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_exported_symbols_list" >&5 $as_echo "$lt_cv_ld_exported_symbols_list" >&6; } case $host_os in rhapsody* | darwin1.[012]) _lt_dar_allow_undefined='${wl}-undefined ${wl}suppress' ;; darwin1.*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; darwin*) # darwin 5.x on # if running on 10.5 or later, the deployment target defaults # to the OS version, if on x86, and 10.4, the deployment # target defaults to 10.4. Don't you love it? case ${MACOSX_DEPLOYMENT_TARGET-10.0},$host in 10.0,*86*-darwin8*|10.0,*-darwin[91]*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; 10.[012]*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; 10.*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; esac ;; esac if test "$lt_cv_apple_cc_single_mod" = "yes"; then _lt_dar_single_mod='$single_module' fi if test "$lt_cv_ld_exported_symbols_list" = "yes"; then _lt_dar_export_syms=' ${wl}-exported_symbols_list,$output_objdir/${libname}-symbols.expsym' else _lt_dar_export_syms='~$NMEDIT -s $output_objdir/${libname}-symbols.expsym ${lib}' fi if test "$DSYMUTIL" != ":"; then _lt_dsymutil='~$DSYMUTIL $lib || :' else _lt_dsymutil= fi ;; esac ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 $as_echo_n "checking how to run the C preprocessor... " >&6; } # On Suns, sometimes $CPP names a directory. if test -n "$CPP" && test -d "$CPP"; then CPP= fi if test -z "$CPP"; then if test "${ac_cv_prog_CPP+set}" = set; then : $as_echo_n "(cached) " >&6 else # Double quotes because CPP needs to be expanded for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp" do ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : else { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 $as_echo "$as_me: error: in \`$ac_pwd':" >&2;} as_fn_error "C preprocessor \"$CPP\" fails sanity check See \`config.log' for more details." "$LINENO" 5; } fi ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 $as_echo_n "checking for ANSI C header files... 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Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag= tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95*) # Portland Group f77 and f90 compilers whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec= tmp_sharedflag='--shared' ;; xl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec= hardcode_libdir_flag_spec_ld='-rpath $libdir' archive_cmds='$LD -shared $libobjs $deplibs $compiler_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $compiler_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac ;; sunos4*) archive_cmds='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct=yes hardcode_shlibpath_var=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac if test "$ld_shlibs" = no; then runpath_var= hardcode_libdir_flag_spec= export_dynamic_flag_spec= whole_archive_flag_spec= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag=unsupported always_export_symbols=yes archive_expsym_cmds='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds='' hardcode_direct=yes hardcode_direct_absolute=yes hardcode_libdir_separator=':' link_all_deplibs=yes file_list_spec='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L=yes hardcode_libdir_flag_spec='-L$libdir' hardcode_libdir_separator= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' ${wl}-bernotok' allow_undefined_flag=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' archive_cmds_need_lc=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; m68k) archive_cmds='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds='true' # FIXME: Should let the user specify the lib program. old_archive_cmds='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes=yes ;; darwin* | rhapsody*) archive_cmds_need_lc=no hardcode_direct=no hardcode_automatic=yes hardcode_shlibpath_var=unsupported whole_archive_flag_spec='' link_all_deplibs=yes allow_undefined_flag="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs=no fi ;; dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; freebsd1*) ld_shlibs=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld='+b $libdir' hardcode_libdir_separator=: hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_separator=: case $host_cpu in hppa*64*|ia64*) hardcode_direct=no hardcode_shlibpath_var=no ;; *) hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo(void) {} _ACEOF if ac_fn_c_try_link "$LINENO"; then : archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' export_dynamic_flag_spec='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-R$libdir' ;; *) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; solaris*) no_undefined_flag=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='${wl}-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_F77='' hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes file_list_spec_F77='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_F77=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_F77=yes hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_libdir_separator_F77= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_F77='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_F77=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_F77='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_F77='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_F77="-z nodefs" archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_F77=' ${wl}-bernotok' allow_undefined_flag_F77=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_F77='$convenience' archive_cmds_need_lc_F77=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_F77=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_F77='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_F77='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path_F77='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes_F77=yes ;; darwin* | rhapsody*) archive_cmds_need_lc_F77=no hardcode_direct_F77=no hardcode_automatic_F77=yes hardcode_shlibpath_var_F77=unsupported whole_archive_flag_spec_F77='' link_all_deplibs_F77=yes allow_undefined_flag_F77="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds_F77="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_F77="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_F77="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_F77="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_F77=no fi ;; dgux*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; freebsd1*) ld_shlibs_F77=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_F77='$CC -shared -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_F77='$RM $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_F77='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes export_dynamic_flag_spec_F77='${wl}-E' ;; hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld_F77='+b $libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no ;; *) hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF int foo(void) {} _ACEOF if ac_fn_f77_try_link "$LINENO"; then : archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: inherit_rpath_F77=yes link_all_deplibs_F77=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; newsos6) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_shlibpath_var_F77=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no hardcode_direct_absolute_F77=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-R$libdir' ;; *) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_F77=no fi ;; os2*) hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes allow_undefined_flag_F77=unsupported archive_cmds_F77='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_F77='-rpath $libdir' fi archive_cmds_need_lc_F77='no' hardcode_libdir_separator_F77=: ;; solaris*) no_undefined_flag_F77=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_F77='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_F77='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_shlibpath_var_F77=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. 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esac ;; gnu*) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' if test "X$HPUX_IA64_MODE" = X32; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; 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Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`$SHELL $0 --fallback-echo "X$teststring$teststring" 2>/dev/null` \ = "XX$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n $lt_cv_sys_max_cmd_len ; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands some XSI constructs" >&5 $as_echo_n "checking whether the shell understands some XSI constructs... " >&6; } # Try some XSI features xsi_shell=no ( _lt_dummy="a/b/c" test "${_lt_dummy##*/},${_lt_dummy%/*},"${_lt_dummy%"$_lt_dummy"}, \ = c,a/b,, \ && eval 'test $(( 1 + 1 )) -eq 2 \ && test "${#_lt_dummy}" -eq 5' ) >/dev/null 2>&1 \ && xsi_shell=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $xsi_shell" >&5 $as_echo "$xsi_shell" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands \"+=\"" >&5 $as_echo_n "checking whether the shell understands \"+=\"... " >&6; } lt_shell_append=no ( foo=bar; set foo baz; eval "$1+=\$2" && test "$foo" = barbaz ) \ >/dev/null 2>&1 \ && lt_shell_append=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_shell_append" >&5 $as_echo "$lt_shell_append" >&6; } if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if test "${lt_cv_ld_reload_flag+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if test "${lt_cv_deplibs_check_method+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else lt_cv_deplibs_check_method='file_magic file format pei*-i386(.*architecture: i386)?' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9].[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be Linux ELF. linux* | k*bsd*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ar", so it can be a program name with args. set dummy ${ac_tool_prefix}ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_AR="${ac_tool_prefix}ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_AR"; then ac_ct_AR=$AR # Extract the first word of "ar", so it can be a program name with args. set dummy ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_AR="ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi else AR="$ac_cv_prog_AR" fi test -z "$AR" && AR=ar test -z "$AR_FLAGS" && AR_FLAGS=cru if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib" fi # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if test "${lt_cv_sys_global_symbol_pipe+set}" = set; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ const struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_save_LIBS="$LIBS" lt_save_CFLAGS="$CFLAGS" LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS="$lt_save_LIBS" CFLAGS="$lt_save_CFLAGS" else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi @%:@ Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line __oline__ "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if test "${lt_cv_cc_needs_belf+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; sparc*-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) LD="${LD-ld} -m elf64_sparc" ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... " >&6; } if test "${lt_cv_apple_cc_single_mod+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_apple_cc_single_mod=no if test -z "${LT_MULTI_MODULE}"; then # By default we will add the -single_module flag. You can override # by either setting the environment variable LT_MULTI_MODULE # non-empty at configure time, or by adding -multi_module to the # link flags. rm -rf libconftest.dylib* echo "int foo(void){return 1;}" > conftest.c echo "$LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c" >&5 $LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c 2>conftest.err _lt_result=$? if test -f libconftest.dylib && test ! -s conftest.err && test $_lt_result = 0; then lt_cv_apple_cc_single_mod=yes else cat conftest.err >&5 fi rm -rf libconftest.dylib* rm -f conftest.* fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_apple_cc_single_mod" >&5 $as_echo "$lt_cv_apple_cc_single_mod" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -exported_symbols_list linker flag" >&5 $as_echo_n "checking for -exported_symbols_list linker flag... " >&6; } if test "${lt_cv_ld_exported_symbols_list+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_exported_symbols_list=no save_LDFLAGS=$LDFLAGS echo "_main" > conftest.sym LDFLAGS="$LDFLAGS -Wl,-exported_symbols_list,conftest.sym" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_ld_exported_symbols_list=yes else lt_cv_ld_exported_symbols_list=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_exported_symbols_list" >&5 $as_echo "$lt_cv_ld_exported_symbols_list" >&6; } case $host_os in rhapsody* | darwin1.[012]) _lt_dar_allow_undefined='${wl}-undefined ${wl}suppress' ;; darwin1.*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; darwin*) # darwin 5.x on # if running on 10.5 or later, the deployment target defaults # to the OS version, if on x86, and 10.4, the deployment # target defaults to 10.4. Don't you love it? case ${MACOSX_DEPLOYMENT_TARGET-10.0},$host in 10.0,*86*-darwin8*|10.0,*-darwin[91]*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; 10.[012]*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; 10.*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; esac ;; esac if test "$lt_cv_apple_cc_single_mod" = "yes"; then _lt_dar_single_mod='$single_module' fi if test "$lt_cv_ld_exported_symbols_list" = "yes"; then _lt_dar_export_syms=' ${wl}-exported_symbols_list,$output_objdir/${libname}-symbols.expsym' else _lt_dar_export_syms='~$NMEDIT -s $output_objdir/${libname}-symbols.expsym ${lib}' fi if test "$DSYMUTIL" != ":"; then _lt_dsymutil='~$DSYMUTIL $lib || :' else _lt_dsymutil= fi ;; esac ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 $as_echo_n "checking how to run the C preprocessor... " >&6; } # On Suns, sometimes $CPP names a directory. if test -n "$CPP" && test -d "$CPP"; then CPP= fi if test -z "$CPP"; then if test "${ac_cv_prog_CPP+set}" = set; then : $as_echo_n "(cached) " >&6 else # Double quotes because CPP needs to be expanded for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp" do ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : else { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 $as_echo "$as_me: error: in \`$ac_pwd':" >&2;} as_fn_error "C preprocessor \"$CPP\" fails sanity check See \`config.log' for more details." "$LINENO" 5; } fi ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 $as_echo_n "checking for ANSI C header files... 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Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag= tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95*) # Portland Group f77 and f90 compilers whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec= tmp_sharedflag='--shared' ;; xl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec= hardcode_libdir_flag_spec_ld='-rpath $libdir' archive_cmds='$LD -shared $libobjs $deplibs $compiler_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $compiler_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac ;; sunos4*) archive_cmds='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct=yes hardcode_shlibpath_var=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac if test "$ld_shlibs" = no; then runpath_var= hardcode_libdir_flag_spec= export_dynamic_flag_spec= whole_archive_flag_spec= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag=unsupported always_export_symbols=yes archive_expsym_cmds='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds='' hardcode_direct=yes hardcode_direct_absolute=yes hardcode_libdir_separator=':' link_all_deplibs=yes file_list_spec='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L=yes hardcode_libdir_flag_spec='-L$libdir' hardcode_libdir_separator= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' ${wl}-bernotok' allow_undefined_flag=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' archive_cmds_need_lc=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; m68k) archive_cmds='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds='true' # FIXME: Should let the user specify the lib program. old_archive_cmds='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes=yes ;; darwin* | rhapsody*) archive_cmds_need_lc=no hardcode_direct=no hardcode_automatic=yes hardcode_shlibpath_var=unsupported whole_archive_flag_spec='' link_all_deplibs=yes allow_undefined_flag="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs=no fi ;; dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; freebsd1*) ld_shlibs=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld='+b $libdir' hardcode_libdir_separator=: hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_separator=: case $host_cpu in hppa*64*|ia64*) hardcode_direct=no hardcode_shlibpath_var=no ;; *) hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo(void) {} _ACEOF if ac_fn_c_try_link "$LINENO"; then : archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' export_dynamic_flag_spec='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-R$libdir' ;; *) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; solaris*) no_undefined_flag=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='${wl}-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_F77='' hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes file_list_spec_F77='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_F77=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_F77=yes hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_libdir_separator_F77= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_F77='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_F77=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_F77='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_F77='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_F77="-z nodefs" archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_F77=' ${wl}-bernotok' allow_undefined_flag_F77=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_F77='$convenience' archive_cmds_need_lc_F77=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_F77=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_F77='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_F77='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path_F77='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes_F77=yes ;; darwin* | rhapsody*) archive_cmds_need_lc_F77=no hardcode_direct_F77=no hardcode_automatic_F77=yes hardcode_shlibpath_var_F77=unsupported whole_archive_flag_spec_F77='' link_all_deplibs_F77=yes allow_undefined_flag_F77="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds_F77="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_F77="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_F77="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_F77="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_F77=no fi ;; dgux*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; freebsd1*) ld_shlibs_F77=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_F77='$CC -shared -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_F77='$RM $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_F77='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes export_dynamic_flag_spec_F77='${wl}-E' ;; hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld_F77='+b $libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no ;; *) hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF int foo(void) {} _ACEOF if ac_fn_f77_try_link "$LINENO"; then : archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: inherit_rpath_F77=yes link_all_deplibs_F77=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; newsos6) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_shlibpath_var_F77=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no hardcode_direct_absolute_F77=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-R$libdir' ;; *) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_F77=no fi ;; os2*) hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes allow_undefined_flag_F77=unsupported archive_cmds_F77='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_F77='-rpath $libdir' fi archive_cmds_need_lc_F77='no' hardcode_libdir_separator_F77=: ;; solaris*) no_undefined_flag_F77=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_F77='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_F77='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_shlibpath_var_F77=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. 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esac ;; gnu*) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' if test "X$HPUX_IA64_MODE" = X32; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; 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Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`$SHELL $0 --fallback-echo "X$teststring$teststring" 2>/dev/null` \ = "XX$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n $lt_cv_sys_max_cmd_len ; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands some XSI constructs" >&5 $as_echo_n "checking whether the shell understands some XSI constructs... " >&6; } # Try some XSI features xsi_shell=no ( _lt_dummy="a/b/c" test "${_lt_dummy##*/},${_lt_dummy%/*},"${_lt_dummy%"$_lt_dummy"}, \ = c,a/b,, \ && eval 'test $(( 1 + 1 )) -eq 2 \ && test "${#_lt_dummy}" -eq 5' ) >/dev/null 2>&1 \ && xsi_shell=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $xsi_shell" >&5 $as_echo "$xsi_shell" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands \"+=\"" >&5 $as_echo_n "checking whether the shell understands \"+=\"... " >&6; } lt_shell_append=no ( foo=bar; set foo baz; eval "$1+=\$2" && test "$foo" = barbaz ) \ >/dev/null 2>&1 \ && lt_shell_append=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_shell_append" >&5 $as_echo "$lt_shell_append" >&6; } if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if test "${lt_cv_ld_reload_flag+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OBJDUMP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if test "${lt_cv_deplibs_check_method+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else lt_cv_deplibs_check_method='file_magic file format pei*-i386(.*architecture: i386)?' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9].[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be Linux ELF. linux* | k*bsd*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ar", so it can be a program name with args. set dummy ${ac_tool_prefix}ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_AR="${ac_tool_prefix}ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_AR"; then ac_ct_AR=$AR # Extract the first word of "ar", so it can be a program name with args. set dummy ar; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_AR+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_AR="ar" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi else AR="$ac_cv_prog_AR" fi test -z "$AR" && AR=ar test -z "$AR_FLAGS" && AR_FLAGS=cru if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_STRIP+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib" fi # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if test "${lt_cv_sys_global_symbol_pipe+set}" = set; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\) $/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ const struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_save_LIBS="$LIBS" lt_save_CFLAGS="$CFLAGS" LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS="$lt_save_LIBS" CFLAGS="$lt_save_CFLAGS" else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi @%:@ Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line __oline__ "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if test "${lt_cv_cc_needs_belf+set}" = set; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; sparc*-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) LD="${LD-ld} -m elf64_sparc" ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_DSYMUTIL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_NMEDIT+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_LIPO+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if test "${ac_cv_prog_ac_ct_OTOOL64+set}" = set; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... " >&6; } if test "${lt_cv_apple_cc_single_mod+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_apple_cc_single_mod=no if test -z "${LT_MULTI_MODULE}"; then # By default we will add the -single_module flag. You can override # by either setting the environment variable LT_MULTI_MODULE # non-empty at configure time, or by adding -multi_module to the # link flags. rm -rf libconftest.dylib* echo "int foo(void){return 1;}" > conftest.c echo "$LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c" >&5 $LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c 2>conftest.err _lt_result=$? if test -f libconftest.dylib && test ! -s conftest.err && test $_lt_result = 0; then lt_cv_apple_cc_single_mod=yes else cat conftest.err >&5 fi rm -rf libconftest.dylib* rm -f conftest.* fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_apple_cc_single_mod" >&5 $as_echo "$lt_cv_apple_cc_single_mod" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -exported_symbols_list linker flag" >&5 $as_echo_n "checking for -exported_symbols_list linker flag... " >&6; } if test "${lt_cv_ld_exported_symbols_list+set}" = set; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_exported_symbols_list=no save_LDFLAGS=$LDFLAGS echo "_main" > conftest.sym LDFLAGS="$LDFLAGS -Wl,-exported_symbols_list,conftest.sym" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_ld_exported_symbols_list=yes else lt_cv_ld_exported_symbols_list=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_exported_symbols_list" >&5 $as_echo "$lt_cv_ld_exported_symbols_list" >&6; } case $host_os in rhapsody* | darwin1.[012]) _lt_dar_allow_undefined='${wl}-undefined ${wl}suppress' ;; darwin1.*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; darwin*) # darwin 5.x on # if running on 10.5 or later, the deployment target defaults # to the OS version, if on x86, and 10.4, the deployment # target defaults to 10.4. Don't you love it? case ${MACOSX_DEPLOYMENT_TARGET-10.0},$host in 10.0,*86*-darwin8*|10.0,*-darwin[91]*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; 10.[012]*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; 10.*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; esac ;; esac if test "$lt_cv_apple_cc_single_mod" = "yes"; then _lt_dar_single_mod='$single_module' fi if test "$lt_cv_ld_exported_symbols_list" = "yes"; then _lt_dar_export_syms=' ${wl}-exported_symbols_list,$output_objdir/${libname}-symbols.expsym' else _lt_dar_export_syms='~$NMEDIT -s $output_objdir/${libname}-symbols.expsym ${lib}' fi if test "$DSYMUTIL" != ":"; then _lt_dsymutil='~$DSYMUTIL $lib || :' else _lt_dsymutil= fi ;; esac ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 $as_echo_n "checking how to run the C preprocessor... " >&6; } # On Suns, sometimes $CPP names a directory. if test -n "$CPP" && test -d "$CPP"; then CPP= fi if test -z "$CPP"; then if test "${ac_cv_prog_CPP+set}" = set; then : $as_echo_n "(cached) " >&6 else # Double quotes because CPP needs to be expanded for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp" do ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@ifdef __STDC__ @%:@ include @%:@else @%:@ include @%:@endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ @%:@include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.err conftest.$ac_ext if $ac_preproc_ok; then : else { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 $as_echo "$as_me: error: in \`$ac_pwd':" >&2;} as_fn_error "C preprocessor \"$CPP\" fails sanity check See \`config.log' for more details." "$LINENO" 5; } fi ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 $as_echo_n "checking for ANSI C header files... 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Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag= tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95*) # Portland Group f77 and f90 compilers whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec= tmp_sharedflag='--shared' ;; xl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; $ECHO \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec= hardcode_libdir_flag_spec_ld='-rpath $libdir' archive_cmds='$LD -shared $libobjs $deplibs $compiler_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $compiler_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac ;; sunos4*) archive_cmds='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct=yes hardcode_shlibpath_var=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac if test "$ld_shlibs" = no; then runpath_var= hardcode_libdir_flag_spec= export_dynamic_flag_spec= whole_archive_flag_spec= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag=unsupported always_export_symbols=yes archive_expsym_cmds='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds='' hardcode_direct=yes hardcode_direct_absolute=yes hardcode_libdir_separator=':' link_all_deplibs=yes file_list_spec='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L=yes hardcode_libdir_flag_spec='-L$libdir' hardcode_libdir_separator= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' ${wl}-bernotok' allow_undefined_flag=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' archive_cmds_need_lc=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; m68k) archive_cmds='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec=' ' allow_undefined_flag=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds='true' # FIXME: Should let the user specify the lib program. old_archive_cmds='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes=yes ;; darwin* | rhapsody*) archive_cmds_need_lc=no hardcode_direct=no hardcode_automatic=yes hardcode_shlibpath_var=unsupported whole_archive_flag_spec='' link_all_deplibs=yes allow_undefined_flag="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs=no fi ;; dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; freebsd1*) ld_shlibs=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld='+b $libdir' hardcode_libdir_separator=: hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir' hardcode_libdir_separator=: case $host_cpu in hppa*64*|ia64*) hardcode_direct=no hardcode_shlibpath_var=no ;; *) hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo(void) {} _ACEOF if ac_fn_c_try_link "$LINENO"; then : archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' export_dynamic_flag_spec='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-R$libdir' ;; *) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; solaris*) no_undefined_flag=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='${wl}-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_F77='' hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes hardcode_libdir_separator_F77=':' link_all_deplibs_F77=yes file_list_spec_F77='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_F77=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_F77=yes hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_libdir_separator_F77= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_F77='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_F77=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_F77='-berok' # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_F77='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then $ECHO "X${wl}${allow_undefined_flag}" | $Xsed; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_F77="-z nodefs" archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_f77_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\(.*\)$/\1/ p } }' aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_F77=' ${wl}-bernotok' allow_undefined_flag_F77=' ${wl}-berok' # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_F77='$convenience' archive_cmds_need_lc_F77=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_F77='' ;; m68k) archive_cmds_F77='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_F77=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. hardcode_libdir_flag_spec_F77=' ' allow_undefined_flag_F77=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `$ECHO "X$deplibs" | $Xsed -e '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_F77='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_F77='lib -OUT:$oldlib$oldobjs$old_deplibs' fix_srcfile_path_F77='`cygpath -w "$srcfile"`' enable_shared_with_static_runtimes_F77=yes ;; darwin* | rhapsody*) archive_cmds_need_lc_F77=no hardcode_direct_F77=no hardcode_automatic_F77=yes hardcode_shlibpath_var_F77=unsupported whole_archive_flag_spec_F77='' link_all_deplibs_F77=yes allow_undefined_flag_F77="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=echo archive_cmds_F77="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_F77="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_F77="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_F77="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_F77=no fi ;; dgux*) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_shlibpath_var_F77=no ;; freebsd1*) ld_shlibs_F77=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_minus_L_F77=yes hardcode_shlibpath_var_F77=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_F77='$CC -shared -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_F77='$RM $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_F77='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes export_dynamic_flag_spec_F77='${wl}-E' ;; hpux10*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_flag_spec_ld_F77='+b $libdir' hardcode_libdir_separator_F77=: hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes fi ;; hpux11*) if test "$GCC" = yes -a "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir' hardcode_libdir_separator_F77=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_F77=no hardcode_shlibpath_var_F77=no ;; *) hardcode_direct_F77=yes hardcode_direct_absolute_F77=yes export_dynamic_flag_spec_F77='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_F77=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF int foo(void) {} _ACEOF if ac_fn_f77_try_link "$LINENO"; then : archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" else archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: inherit_rpath_F77=yes link_all_deplibs_F77=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no ;; newsos6) archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_F77=yes hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: hardcode_shlibpath_var_F77=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_F77=yes hardcode_shlibpath_var_F77=no hardcode_direct_absolute_F77=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' export_dynamic_flag_spec_F77='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_F77='-R$libdir' ;; *) archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_F77=no fi ;; os2*) hardcode_libdir_flag_spec_F77='-L$libdir' hardcode_minus_L_F77=yes allow_undefined_flag_F77=unsupported archive_cmds_F77='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$ECHO DATA >> $output_objdir/$libname.def~$ECHO " SINGLE NONSHARED" >> $output_objdir/$libname.def~$ECHO EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_F77='no' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_F77=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && $ECHO "X${wl}-set_version ${wl}$verstring" | $Xsed` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_F77=' -expect_unresolved \*' archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "X-set_version $verstring" | $Xsed` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_F77='-rpath $libdir' fi archive_cmds_need_lc_F77='no' hardcode_libdir_separator_F77=: ;; solaris*) no_undefined_flag_F77=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_F77='$CC -shared ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_F77='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_F77='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_F77='-R$libdir' hardcode_shlibpath_var_F77=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. 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esac ;; gnu*) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' if test "X$HPUX_IA64_MODE" = X32; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; 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You should run autoupdate.])dnl LTDL_INIT($@)]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:353: -1- AU_DEFUN([AC_WITH_LTDL], [LTDL_INIT($@)]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:353: -1- AC_DEFUN([AC_WITH_LTDL], [AC_DIAGNOSE([obsolete], [The macro `AC_WITH_LTDL' is obsolete. You should run autoupdate.])dnl LTDL_INIT($@)]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:354: -1- AU_DEFUN([LT_WITH_LTDL], [LTDL_INIT($@)]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:354: -1- AC_DEFUN([LT_WITH_LTDL], [AC_DIAGNOSE([obsolete], [The macro `LT_WITH_LTDL' is obsolete. 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This is so that ltdl.h can pick up the parent projects # config.h file, The first file in AC_CONFIG_HEADERS must contain the # definitions required by ltdl.c. # FIXME: Remove use of undocumented AC_LIST_HEADERS (2.59 compatibility). AC_CONFIG_COMMANDS_PRE([dnl m4_pattern_allow([^LT_CONFIG_H$])dnl m4_ifset([AH_HEADER], [LT_CONFIG_H=AH_HEADER], [m4_ifset([AC_LIST_HEADERS], [LT_CONFIG_H=`echo "AC_LIST_HEADERS" | $SED 's,^[[ ]]*,,;s,[[ :]].*$,,'`], [])])]) AC_SUBST([LT_CONFIG_H]) AC_CHECK_HEADERS([unistd.h dl.h sys/dl.h dld.h mach-o/dyld.h dirent.h], [], [], [AC_INCLUDES_DEFAULT]) AC_CHECK_FUNCS([closedir opendir readdir], [], [AC_LIBOBJ([lt__dirent])]) AC_CHECK_FUNCS([strlcat strlcpy], [], [AC_LIBOBJ([lt__strl])]) AC_DEFINE_UNQUOTED([LT_LIBEXT],["$libext"],[The archive extension]) name=ltdl LTDLOPEN=`eval "\\$ECHO \"$libname_spec\""` AC_SUBST([LTDLOPEN]) ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:533: -1- AC_DEFUN([LT_SYS_DLOPEN_DEPLIBS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_CACHE_CHECK([whether deplibs are loaded by dlopen], [lt_cv_sys_dlopen_deplibs], [# PORTME does your system automatically load deplibs for dlopen? # or its logical equivalent (e.g. shl_load for HP-UX < 11) # For now, we just catch OSes we know something about -- in the # future, we'll try test this programmatically. lt_cv_sys_dlopen_deplibs=unknown case $host_os in aix3*|aix4.1.*|aix4.2.*) # Unknown whether this is true for these versions of AIX, but # we want this `case' here to explicitly catch those versions. lt_cv_sys_dlopen_deplibs=unknown ;; aix[[4-9]]*) lt_cv_sys_dlopen_deplibs=yes ;; amigaos*) case $host_cpu in powerpc) lt_cv_sys_dlopen_deplibs=no ;; esac ;; darwin*) # Assuming the user has installed a libdl from somewhere, this is true # If you are looking for one http://www.opendarwin.org/projects/dlcompat lt_cv_sys_dlopen_deplibs=yes ;; freebsd* | dragonfly*) lt_cv_sys_dlopen_deplibs=yes ;; gnu* | linux* | k*bsd*-gnu) # GNU and its variants, using gnu ld.so (Glibc) lt_cv_sys_dlopen_deplibs=yes ;; hpux10*|hpux11*) lt_cv_sys_dlopen_deplibs=yes ;; interix*) lt_cv_sys_dlopen_deplibs=yes ;; irix[[12345]]*|irix6.[[01]]*) # Catch all versions of IRIX before 6.2, and indicate that we don't # know how it worked for any of those versions. lt_cv_sys_dlopen_deplibs=unknown ;; irix*) # The case above catches anything before 6.2, and it's known that # at 6.2 and later dlopen does load deplibs. lt_cv_sys_dlopen_deplibs=yes ;; netbsd*) lt_cv_sys_dlopen_deplibs=yes ;; openbsd*) lt_cv_sys_dlopen_deplibs=yes ;; osf[[1234]]*) # dlopen did load deplibs (at least at 4.x), but until the 5.x series, # it did *not* use an RPATH in a shared library to find objects the # library depends on, so we explicitly say `no'. lt_cv_sys_dlopen_deplibs=no ;; osf5.0|osf5.0a|osf5.1) # dlopen *does* load deplibs and with the right loader patch applied # it even uses RPATH in a shared library to search for shared objects # that the library depends on, but there's no easy way to know if that # patch is installed. Since this is the case, all we can really # say is unknown -- it depends on the patch being installed. If # it is, this changes to `yes'. Without it, it would be `no'. lt_cv_sys_dlopen_deplibs=unknown ;; osf*) # the two cases above should catch all versions of osf <= 5.1. Read # the comments above for what we know about them. # At > 5.1, deplibs are loaded *and* any RPATH in a shared library # is used to find them so we can finally say `yes'. lt_cv_sys_dlopen_deplibs=yes ;; qnx*) lt_cv_sys_dlopen_deplibs=yes ;; solaris*) lt_cv_sys_dlopen_deplibs=yes ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) libltdl_cv_sys_dlopen_deplibs=yes ;; esac ]) if test "$lt_cv_sys_dlopen_deplibs" != yes; then AC_DEFINE([LTDL_DLOPEN_DEPLIBS], [1], [Define if the OS needs help to load dependent libraries for dlopen().]) fi ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:536: -1- AU_DEFUN([AC_LTDL_SYS_DLOPEN_DEPLIBS], [m4_if($#, 0, [LT_SYS_DLOPEN_DEPLIBS], [LT_SYS_DLOPEN_DEPLIBS($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:536: -1- AC_DEFUN([AC_LTDL_SYS_DLOPEN_DEPLIBS], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYS_DLOPEN_DEPLIBS' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_DLOPEN_DEPLIBS], [LT_SYS_DLOPEN_DEPLIBS($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:556: -1- AC_DEFUN([LT_SYS_MODULE_EXT], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([which extension is used for runtime loadable modules], [libltdl_cv_shlibext], [ module=yes eval libltdl_cv_shlibext=$shrext_cmds ]) if test -n "$libltdl_cv_shlibext"; then m4_pattern_allow([LT_MODULE_EXT])dnl AC_DEFINE_UNQUOTED([LT_MODULE_EXT], ["$libltdl_cv_shlibext"], [Define to the extension used for runtime loadable modules, say, ".so".]) fi ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:559: -1- AU_DEFUN([AC_LTDL_SHLIBEXT], [m4_if($#, 0, [LT_SYS_MODULE_EXT], [LT_SYS_MODULE_EXT($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:559: -1- AC_DEFUN([AC_LTDL_SHLIBEXT], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SHLIBEXT' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_MODULE_EXT], [LT_SYS_MODULE_EXT($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:575: -1- AC_DEFUN([LT_SYS_MODULE_PATH], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([which variable specifies run-time module search path], [lt_cv_module_path_var], [lt_cv_module_path_var="$shlibpath_var"]) if test -n "$lt_cv_module_path_var"; then m4_pattern_allow([LT_MODULE_PATH_VAR])dnl AC_DEFINE_UNQUOTED([LT_MODULE_PATH_VAR], ["$lt_cv_module_path_var"], [Define to the name of the environment variable that determines the run-time module search path.]) fi ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:578: -1- AU_DEFUN([AC_LTDL_SHLIBPATH], [m4_if($#, 0, [LT_SYS_MODULE_PATH], [LT_SYS_MODULE_PATH($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:578: -1- AC_DEFUN([AC_LTDL_SHLIBPATH], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SHLIBPATH' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_MODULE_PATH], [LT_SYS_MODULE_PATH($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:603: -1- AC_DEFUN([LT_SYS_DLSEARCH_PATH], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([for the default library search path], [lt_cv_sys_dlsearch_path], [lt_cv_sys_dlsearch_path="$sys_lib_dlsearch_path_spec"]) if test -n "$lt_cv_sys_dlsearch_path"; then sys_dlsearch_path= for dir in $lt_cv_sys_dlsearch_path; do if test -z "$sys_dlsearch_path"; then sys_dlsearch_path="$dir" else sys_dlsearch_path="$sys_dlsearch_path$PATH_SEPARATOR$dir" fi done m4_pattern_allow([LT_DLSEARCH_PATH])dnl AC_DEFINE_UNQUOTED([LT_DLSEARCH_PATH], ["$sys_dlsearch_path"], [Define to the system default library search path.]) fi ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:606: -1- AU_DEFUN([AC_LTDL_SYSSEARCHPATH], [m4_if($#, 0, [LT_SYS_DLSEARCH_PATH], [LT_SYS_DLSEARCH_PATH($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:606: -1- AC_DEFUN([AC_LTDL_SYSSEARCHPATH], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYSSEARCHPATH' is obsolete. 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AC_CHECK_FUNC([_dyld_func_lookup], [AC_DEFINE([HAVE_DYLD], [1], [Define if you have the _dyld_func_lookup function.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dyld.la"]) ;; beos*) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}load_add_on.la" ;; cygwin* | mingw* | os2* | pw32*) AC_CHECK_DECLS([cygwin_conv_path], [], [], [[#include ]]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}loadlibrary.la" ;; esac AC_CHECK_LIB([dld], [dld_link], [AC_DEFINE([HAVE_DLD], [1], [Define if you have the GNU dld library.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dld_link.la"]) AC_SUBST([LIBADD_DLD_LINK]) m4_pattern_allow([^LT_DLPREOPEN$]) LT_DLPREOPEN= if test -n "$LT_DLLOADERS" then for lt_loader in $LT_DLLOADERS; do LT_DLPREOPEN="$LT_DLPREOPEN-dlpreopen $lt_loader " done AC_DEFINE([HAVE_LIBDLLOADER], [1], [Define if libdlloader will be built on this platform]) fi AC_SUBST([LT_DLPREOPEN]) dnl This isn't used anymore, but set it for backwards compatibility LIBADD_DL="$LIBADD_DLOPEN $LIBADD_SHL_LOAD" AC_SUBST([LIBADD_DL]) AC_LANG_POP ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:725: -1- AU_DEFUN([AC_LTDL_DLLIB], [m4_if($#, 0, [LT_LIB_DLLOAD], [LT_LIB_DLLOAD($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:725: -1- AC_DEFUN([AC_LTDL_DLLIB], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_DLLIB' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_LIB_DLLOAD], [LT_LIB_DLLOAD($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:767: -1- AC_DEFUN([LT_SYS_SYMBOL_USCORE], [m4_require([_LT_CMD_GLOBAL_SYMBOLS])dnl AC_CACHE_CHECK([for _ prefix in compiled symbols], [lt_cv_sys_symbol_underscore], [lt_cv_sys_symbol_underscore=no cat > conftest.$ac_ext <<_LT_EOF void nm_test_func(){} int main(){nm_test_func;return 0;} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. ac_nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $ac_nlist) && test -s "$ac_nlist"; then # See whether the symbols have a leading underscore. if grep '^. _nm_test_func' "$ac_nlist" >/dev/null; then lt_cv_sys_symbol_underscore=yes else if grep '^. nm_test_func ' "$ac_nlist" >/dev/null; then : else echo "configure: cannot find nm_test_func in $ac_nlist" >&AS_MESSAGE_LOG_FD fi fi else echo "configure: cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "configure: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.c >&AS_MESSAGE_LOG_FD fi rm -rf conftest* ]) sys_symbol_underscore=$lt_cv_sys_symbol_underscore AC_SUBST([sys_symbol_underscore]) ]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:770: -1- AU_DEFUN([AC_LTDL_SYMBOL_USCORE], [m4_if($#, 0, [LT_SYS_SYMBOL_USCORE], [LT_SYS_SYMBOL_USCORE($@)])]) m4trace:/usr/bin/../share/aclocal/ltdl.m4:770: -1- AC_DEFUN([AC_LTDL_SYMBOL_USCORE], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYMBOL_USCORE' is obsolete. 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m4trace:configure.ac:21: -1- AC_SUBST_TRACE([CC]) m4trace:configure.ac:21: -1- m4_pattern_allow([^CC$]) m4trace:configure.ac:21: -1- AC_SUBST([CFLAGS]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([CFLAGS]) m4trace:configure.ac:21: -1- m4_pattern_allow([^CFLAGS$]) m4trace:configure.ac:21: -1- AC_SUBST([LDFLAGS]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([LDFLAGS]) m4trace:configure.ac:21: -1- m4_pattern_allow([^LDFLAGS$]) m4trace:configure.ac:21: -1- AC_SUBST([LIBS]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([LIBS]) m4trace:configure.ac:21: -1- m4_pattern_allow([^LIBS$]) m4trace:configure.ac:21: -1- AC_SUBST([CPPFLAGS]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([CPPFLAGS]) m4trace:configure.ac:21: -1- m4_pattern_allow([^CPPFLAGS$]) m4trace:configure.ac:21: -1- AC_SUBST([CC]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([CC]) m4trace:configure.ac:21: -1- m4_pattern_allow([^CC$]) m4trace:configure.ac:21: -1- AC_SUBST([ac_ct_CC]) m4trace:configure.ac:21: -1- AC_SUBST_TRACE([ac_ct_CC]) 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-1- AC_SUBST([F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^F77$]) m4trace:configure.ac:23: -1- AC_SUBST([FFLAGS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([FFLAGS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^FFLAGS$]) m4trace:configure.ac:23: -1- AC_SUBST([LDFLAGS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([LDFLAGS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^LDFLAGS$]) m4trace:configure.ac:23: -1- AC_SUBST([LIBS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([LIBS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^LIBS$]) m4trace:configure.ac:23: -1- AC_SUBST([F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^F77$]) m4trace:configure.ac:23: -1- AC_SUBST([ac_ct_F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([ac_ct_F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^ac_ct_F77$]) m4trace:configure.ac:23: -1- LT_SUPPORTED_TAG([F77]) m4trace:configure.ac:23: -1- AC_SUBST([F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^F77$]) m4trace:configure.ac:23: -1- AC_SUBST([FFLAGS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([FFLAGS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^FFLAGS$]) m4trace:configure.ac:23: -1- AC_SUBST([LDFLAGS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([LDFLAGS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^LDFLAGS$]) m4trace:configure.ac:23: -1- AC_SUBST([LIBS]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([LIBS]) m4trace:configure.ac:23: -1- m4_pattern_allow([^LIBS$]) m4trace:configure.ac:23: -1- AC_SUBST([F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^F77$]) m4trace:configure.ac:23: -1- AC_SUBST([ac_ct_F77]) m4trace:configure.ac:23: -1- AC_SUBST_TRACE([ac_ct_F77]) m4trace:configure.ac:23: -1- m4_pattern_allow([^ac_ct_F77$]) m4trace:configure.ac:25: -1- AC_DEFINE_TRACE_LITERAL([STDC_HEADERS]) 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AC_SUBST([CLIPPER_FORTRAN_DIR]) m4trace:configure.ac:194: -1- AC_SUBST_TRACE([CLIPPER_FORTRAN_DIR]) m4trace:configure.ac:194: -1- m4_pattern_allow([^CLIPPER_FORTRAN_DIR$]) m4trace:configure.ac:196: -1- AC_SUBST([cbuccaneer_LDFLAGS]) m4trace:configure.ac:196: -1- AC_SUBST_TRACE([cbuccaneer_LDFLAGS]) m4trace:configure.ac:196: -1- m4_pattern_allow([^cbuccaneer_LDFLAGS$]) m4trace:configure.ac:199: -1- AH_OUTPUT([HAVE_LIBM], [/* Define to 1 if you have the `m\' library (-lm). */ @%:@undef HAVE_LIBM]) m4trace:configure.ac:199: -1- AC_DEFINE_TRACE_LITERAL([HAVE_LIBM]) m4trace:configure.ac:199: -1- m4_pattern_allow([^HAVE_LIBM$]) m4trace:configure.ac:202: -2- _m4_warn([obsolete], [The macro `AC_HELP_STRING' is obsolete. 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You should run autoupdate.], [../../lib/autoconf/general.m4:2655: AC_TRY_LINK is expanded from... ../../lib/m4sugar/m4sh.m4:602: AS_IF is expanded from... macros/fftw.m4:120: AM_PATH_FFTW is expanded from... configure.ac:202: the top level]) m4trace:configure.ac:202: -1- AC_SUBST([FFTW_CXXFLAGS]) m4trace:configure.ac:202: -1- AC_SUBST_TRACE([FFTW_CXXFLAGS]) m4trace:configure.ac:202: -1- m4_pattern_allow([^FFTW_CXXFLAGS$]) m4trace:configure.ac:202: -1- AC_SUBST([FFTW_LIBS]) m4trace:configure.ac:202: -1- AC_SUBST_TRACE([FFTW_LIBS]) m4trace:configure.ac:202: -1- m4_pattern_allow([^FFTW_LIBS$]) m4trace:configure.ac:237: -2- _m4_warn([obsolete], [The macro `AC_HELP_STRING' is obsolete. You should run autoupdate.], [../../lib/autoconf/general.m4:209: AC_HELP_STRING is expanded from... macros/mmdb.m4:114: AM_PATH_MMDB is expanded from... configure.ac:237: the top level]) m4trace:configure.ac:237: -1- _m4_warn([obsolete], [The macro `AC_TRY_LINK' is obsolete. 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AC_CHECK_HEADER([ltdl.h], [AC_CHECK_DECL([lt_dlinterface_register], [AC_CHECK_LIB([ltdl], [lt_dladvise_preload], [with_included_ltdl=no], [with_included_ltdl=yes])], [with_included_ltdl=yes], [AC_INCLUDES_DEFAULT #include ])], [with_included_ltdl=yes], [AC_INCLUDES_DEFAULT] ) fi dnl If neither LT_CONFIG_LTDL_DIR, LTDL_CONVENIENCE nor LTDL_INSTALLABLE dnl was called yet, then for old times' sake, we assume libltdl is in an dnl eponymous directory: AC_PROVIDE_IFELSE([LT_CONFIG_LTDL_DIR], [], [_LT_CONFIG_LTDL_DIR([libltdl])]) AC_ARG_WITH([ltdl_include], [AS_HELP_STRING([--with-ltdl-include=DIR], [use the ltdl headers installed in DIR])]) if test -n "$with_ltdl_include"; then if test -f "$with_ltdl_include/ltdl.h"; then : else AC_MSG_ERROR([invalid ltdl include directory: `$with_ltdl_include']) fi else with_ltdl_include=no fi AC_ARG_WITH([ltdl_lib], [AS_HELP_STRING([--with-ltdl-lib=DIR], [use the libltdl.la installed in DIR])]) if test -n "$with_ltdl_lib"; then if test -f "$with_ltdl_lib/libltdl.la"; then : else AC_MSG_ERROR([invalid ltdl library directory: `$with_ltdl_lib']) fi else with_ltdl_lib=no fi case ,$with_included_ltdl,$with_ltdl_include,$with_ltdl_lib, in ,yes,no,no,) m4_case(m4_default(_LTDL_TYPE, [convenience]), [convenience], [_LTDL_CONVENIENCE], [installable], [_LTDL_INSTALLABLE], [m4_fatal([unknown libltdl build type: ]_LTDL_TYPE)]) ;; ,no,no,no,) # If the included ltdl is not to be used, then use the # preinstalled libltdl we found. 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AC_MSG_CHECKING([where to find libltdl headers]) AC_MSG_RESULT([$LTDLINCL]) AC_MSG_CHECKING([where to find libltdl library]) AC_MSG_RESULT([$LIBLTDL]) _LTDL_SETUP dnl restore autoconf definition. m4_popdef([AC_LIBOBJ]) m4_popdef([AC_LIBSOURCES]) AC_CONFIG_COMMANDS_PRE([ _ltdl_libobjs= _ltdl_ltlibobjs= if test -n "$_LT_LIBOBJS"; then # Remove the extension. _lt_sed_drop_objext='s/\.o$//;s/\.obj$//' for i in `for i in $_LT_LIBOBJS; do echo "$i"; done | sed "$_lt_sed_drop_objext" | sort -u`; do _ltdl_libobjs="$_ltdl_libobjs $lt_libobj_prefix$i.$ac_objext" _ltdl_ltlibobjs="$_ltdl_ltlibobjs $lt_libobj_prefix$i.lo" done fi AC_SUBST([ltdl_LIBOBJS], [$_ltdl_libobjs]) AC_SUBST([ltdl_LTLIBOBJS], [$_ltdl_ltlibobjs]) ]) # Only expand once: m4_define([LTDL_INIT]) ]) m4trace:/usr/local/share/aclocal/ltdl.m4:352: -1- AU_DEFUN([AC_LIB_LTDL], [LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:352: -1- AC_DEFUN([AC_LIB_LTDL], [AC_DIAGNOSE([obsolete], [The macro `AC_LIB_LTDL' is obsolete. You should run autoupdate.])dnl LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:353: -1- AU_DEFUN([AC_WITH_LTDL], [LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:353: -1- AC_DEFUN([AC_WITH_LTDL], [AC_DIAGNOSE([obsolete], [The macro `AC_WITH_LTDL' is obsolete. You should run autoupdate.])dnl LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:354: -1- AU_DEFUN([LT_WITH_LTDL], [LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:354: -1- AC_DEFUN([LT_WITH_LTDL], [AC_DIAGNOSE([obsolete], [The macro `LT_WITH_LTDL' is obsolete. You should run autoupdate.])dnl LTDL_INIT($@)]) m4trace:/usr/local/share/aclocal/ltdl.m4:415: -1- AC_DEFUN([_LTDL_SETUP], [AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([LT_SYS_MODULE_EXT])dnl AC_REQUIRE([LT_SYS_MODULE_PATH])dnl AC_REQUIRE([LT_SYS_DLSEARCH_PATH])dnl AC_REQUIRE([LT_LIB_DLLOAD])dnl AC_REQUIRE([LT_SYS_SYMBOL_USCORE])dnl AC_REQUIRE([LT_FUNC_DLSYM_USCORE])dnl AC_REQUIRE([LT_SYS_DLOPEN_DEPLIBS])dnl AC_REQUIRE([gl_FUNC_ARGZ])dnl m4_require([_LT_CHECK_OBJDIR])dnl m4_require([_LT_HEADER_DLFCN])dnl m4_require([_LT_CHECK_DLPREOPEN])dnl m4_require([_LT_DECL_SED])dnl dnl Don't require this, or it will be expanded earlier than the code dnl that sets the variables it relies on: _LT_ENABLE_INSTALL dnl _LTDL_MODE specific code must be called at least once: _LTDL_MODE_DISPATCH # In order that ltdl.c can compile, find out the first AC_CONFIG_HEADERS # the user used. This is so that ltdl.h can pick up the parent projects # config.h file, The first file in AC_CONFIG_HEADERS must contain the # definitions required by ltdl.c. # FIXME: Remove use of undocumented AC_LIST_HEADERS (2.59 compatibility). AC_CONFIG_COMMANDS_PRE([dnl m4_pattern_allow([^LT_CONFIG_H$])dnl m4_ifset([AH_HEADER], [LT_CONFIG_H=AH_HEADER], [m4_ifset([AC_LIST_HEADERS], [LT_CONFIG_H=`echo "AC_LIST_HEADERS" | $SED 's,^[[ ]]*,,;s,[[ :]].*$,,'`], [])])]) AC_SUBST([LT_CONFIG_H]) AC_CHECK_HEADERS([unistd.h dl.h sys/dl.h dld.h mach-o/dyld.h dirent.h], [], [], [AC_INCLUDES_DEFAULT]) AC_CHECK_FUNCS([closedir opendir readdir], [], [AC_LIBOBJ([lt__dirent])]) AC_CHECK_FUNCS([strlcat strlcpy], [], [AC_LIBOBJ([lt__strl])]) AC_DEFINE_UNQUOTED([LT_LIBEXT],["$libext"],[The archive extension]) name=ltdl LTDLOPEN=`eval "\\$ECHO \"$libname_spec\""` AC_SUBST([LTDLOPEN]) ]) m4trace:/usr/local/share/aclocal/ltdl.m4:533: -1- AC_DEFUN([LT_SYS_DLOPEN_DEPLIBS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_CACHE_CHECK([whether deplibs are loaded by dlopen], [lt_cv_sys_dlopen_deplibs], [# PORTME does your system automatically load deplibs for dlopen? # or its logical equivalent (e.g. shl_load for HP-UX < 11) # For now, we just catch OSes we know something about -- in the # future, we'll try test this programmatically. lt_cv_sys_dlopen_deplibs=unknown case $host_os in aix3*|aix4.1.*|aix4.2.*) # Unknown whether this is true for these versions of AIX, but # we want this `case' here to explicitly catch those versions. lt_cv_sys_dlopen_deplibs=unknown ;; aix[[4-9]]*) lt_cv_sys_dlopen_deplibs=yes ;; amigaos*) case $host_cpu in powerpc) lt_cv_sys_dlopen_deplibs=no ;; esac ;; darwin*) # Assuming the user has installed a libdl from somewhere, this is true # If you are looking for one http://www.opendarwin.org/projects/dlcompat lt_cv_sys_dlopen_deplibs=yes ;; freebsd* | dragonfly*) lt_cv_sys_dlopen_deplibs=yes ;; gnu* | linux* | k*bsd*-gnu) # GNU and its variants, using gnu ld.so (Glibc) lt_cv_sys_dlopen_deplibs=yes ;; hpux10*|hpux11*) lt_cv_sys_dlopen_deplibs=yes ;; interix*) lt_cv_sys_dlopen_deplibs=yes ;; irix[[12345]]*|irix6.[[01]]*) # Catch all versions of IRIX before 6.2, and indicate that we don't # know how it worked for any of those versions. lt_cv_sys_dlopen_deplibs=unknown ;; irix*) # The case above catches anything before 6.2, and it's known that # at 6.2 and later dlopen does load deplibs. lt_cv_sys_dlopen_deplibs=yes ;; netbsd*) lt_cv_sys_dlopen_deplibs=yes ;; openbsd*) lt_cv_sys_dlopen_deplibs=yes ;; osf[[1234]]*) # dlopen did load deplibs (at least at 4.x), but until the 5.x series, # it did *not* use an RPATH in a shared library to find objects the # library depends on, so we explicitly say `no'. lt_cv_sys_dlopen_deplibs=no ;; osf5.0|osf5.0a|osf5.1) # dlopen *does* load deplibs and with the right loader patch applied # it even uses RPATH in a shared library to search for shared objects # that the library depends on, but there's no easy way to know if that # patch is installed. Since this is the case, all we can really # say is unknown -- it depends on the patch being installed. If # it is, this changes to `yes'. Without it, it would be `no'. lt_cv_sys_dlopen_deplibs=unknown ;; osf*) # the two cases above should catch all versions of osf <= 5.1. Read # the comments above for what we know about them. # At > 5.1, deplibs are loaded *and* any RPATH in a shared library # is used to find them so we can finally say `yes'. lt_cv_sys_dlopen_deplibs=yes ;; qnx*) lt_cv_sys_dlopen_deplibs=yes ;; solaris*) lt_cv_sys_dlopen_deplibs=yes ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) libltdl_cv_sys_dlopen_deplibs=yes ;; esac ]) if test "$lt_cv_sys_dlopen_deplibs" != yes; then AC_DEFINE([LTDL_DLOPEN_DEPLIBS], [1], [Define if the OS needs help to load dependent libraries for dlopen().]) fi ]) m4trace:/usr/local/share/aclocal/ltdl.m4:536: -1- AU_DEFUN([AC_LTDL_SYS_DLOPEN_DEPLIBS], [m4_if($#, 0, [LT_SYS_DLOPEN_DEPLIBS], [LT_SYS_DLOPEN_DEPLIBS($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:536: -1- AC_DEFUN([AC_LTDL_SYS_DLOPEN_DEPLIBS], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYS_DLOPEN_DEPLIBS' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_DLOPEN_DEPLIBS], [LT_SYS_DLOPEN_DEPLIBS($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:556: -1- AC_DEFUN([LT_SYS_MODULE_EXT], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([which extension is used for runtime loadable modules], [libltdl_cv_shlibext], [ module=yes eval libltdl_cv_shlibext=$shrext_cmds ]) if test -n "$libltdl_cv_shlibext"; then m4_pattern_allow([LT_MODULE_EXT])dnl AC_DEFINE_UNQUOTED([LT_MODULE_EXT], ["$libltdl_cv_shlibext"], [Define to the extension used for runtime loadable modules, say, ".so".]) fi ]) m4trace:/usr/local/share/aclocal/ltdl.m4:559: -1- AU_DEFUN([AC_LTDL_SHLIBEXT], [m4_if($#, 0, [LT_SYS_MODULE_EXT], [LT_SYS_MODULE_EXT($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:559: -1- AC_DEFUN([AC_LTDL_SHLIBEXT], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SHLIBEXT' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_MODULE_EXT], [LT_SYS_MODULE_EXT($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:575: -1- AC_DEFUN([LT_SYS_MODULE_PATH], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([which variable specifies run-time module search path], [lt_cv_module_path_var], [lt_cv_module_path_var="$shlibpath_var"]) if test -n "$lt_cv_module_path_var"; then m4_pattern_allow([LT_MODULE_PATH_VAR])dnl AC_DEFINE_UNQUOTED([LT_MODULE_PATH_VAR], ["$lt_cv_module_path_var"], [Define to the name of the environment variable that determines the run-time module search path.]) fi ]) m4trace:/usr/local/share/aclocal/ltdl.m4:578: -1- AU_DEFUN([AC_LTDL_SHLIBPATH], [m4_if($#, 0, [LT_SYS_MODULE_PATH], [LT_SYS_MODULE_PATH($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:578: -1- AC_DEFUN([AC_LTDL_SHLIBPATH], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SHLIBPATH' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_MODULE_PATH], [LT_SYS_MODULE_PATH($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:603: -1- AC_DEFUN([LT_SYS_DLSEARCH_PATH], [m4_require([_LT_SYS_DYNAMIC_LINKER])dnl AC_CACHE_CHECK([for the default library search path], [lt_cv_sys_dlsearch_path], [lt_cv_sys_dlsearch_path="$sys_lib_dlsearch_path_spec"]) if test -n "$lt_cv_sys_dlsearch_path"; then sys_dlsearch_path= for dir in $lt_cv_sys_dlsearch_path; do if test -z "$sys_dlsearch_path"; then sys_dlsearch_path="$dir" else sys_dlsearch_path="$sys_dlsearch_path$PATH_SEPARATOR$dir" fi done m4_pattern_allow([LT_DLSEARCH_PATH])dnl AC_DEFINE_UNQUOTED([LT_DLSEARCH_PATH], ["$sys_dlsearch_path"], [Define to the system default library search path.]) fi ]) m4trace:/usr/local/share/aclocal/ltdl.m4:606: -1- AU_DEFUN([AC_LTDL_SYSSEARCHPATH], [m4_if($#, 0, [LT_SYS_DLSEARCH_PATH], [LT_SYS_DLSEARCH_PATH($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:606: -1- AC_DEFUN([AC_LTDL_SYSSEARCHPATH], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYSSEARCHPATH' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_DLSEARCH_PATH], [LT_SYS_DLSEARCH_PATH($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:722: -1- AC_DEFUN([LT_LIB_DLLOAD], [m4_pattern_allow([^LT_DLLOADERS$]) LT_DLLOADERS= AC_SUBST([LT_DLLOADERS]) AC_LANG_PUSH([C]) LIBADD_DLOPEN= AC_SEARCH_LIBS([dlopen], [dl], [AC_DEFINE([HAVE_LIBDL], [1], [Define if you have the libdl library or equivalent.]) if test "$ac_cv_search_dlopen" != "none required" ; then LIBADD_DLOPEN="-ldl" fi libltdl_cv_lib_dl_dlopen="yes" LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dlopen.la"], [AC_LINK_IFELSE([AC_LANG_PROGRAM([[#if HAVE_DLFCN_H # include #endif ]], [[dlopen(0, 0);]])], [AC_DEFINE([HAVE_LIBDL], [1], [Define if you have the libdl library or equivalent.]) libltdl_cv_func_dlopen="yes" LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dlopen.la"], [AC_CHECK_LIB([svld], [dlopen], [AC_DEFINE([HAVE_LIBDL], [1], [Define if you have the libdl library or equivalent.]) LIBADD_DLOPEN="-lsvld" libltdl_cv_func_dlopen="yes" LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dlopen.la"])])]) if test x"$libltdl_cv_func_dlopen" = xyes || test x"$libltdl_cv_lib_dl_dlopen" = xyes then lt_save_LIBS="$LIBS" LIBS="$LIBS $LIBADD_DLOPEN" AC_CHECK_FUNCS([dlerror]) LIBS="$lt_save_LIBS" fi AC_SUBST([LIBADD_DLOPEN]) LIBADD_SHL_LOAD= AC_CHECK_FUNC([shl_load], [AC_DEFINE([HAVE_SHL_LOAD], [1], [Define if you have the shl_load function.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}shl_load.la"], [AC_CHECK_LIB([dld], [shl_load], [AC_DEFINE([HAVE_SHL_LOAD], [1], [Define if you have the shl_load function.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}shl_load.la" LIBADD_SHL_LOAD="-ldld"])]) AC_SUBST([LIBADD_SHL_LOAD]) case $host_os in darwin[[1567]].*) # We only want this for pre-Mac OS X 10.4. AC_CHECK_FUNC([_dyld_func_lookup], [AC_DEFINE([HAVE_DYLD], [1], [Define if you have the _dyld_func_lookup function.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dyld.la"]) ;; beos*) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}load_add_on.la" ;; cygwin* | mingw* | os2* | pw32*) AC_CHECK_DECLS([cygwin_conv_path], [], [], [[#include ]]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}loadlibrary.la" ;; esac AC_CHECK_LIB([dld], [dld_link], [AC_DEFINE([HAVE_DLD], [1], [Define if you have the GNU dld library.]) LT_DLLOADERS="$LT_DLLOADERS ${lt_dlopen_dir+$lt_dlopen_dir/}dld_link.la"]) AC_SUBST([LIBADD_DLD_LINK]) m4_pattern_allow([^LT_DLPREOPEN$]) LT_DLPREOPEN= if test -n "$LT_DLLOADERS" then for lt_loader in $LT_DLLOADERS; do LT_DLPREOPEN="$LT_DLPREOPEN-dlpreopen $lt_loader " done AC_DEFINE([HAVE_LIBDLLOADER], [1], [Define if libdlloader will be built on this platform]) fi AC_SUBST([LT_DLPREOPEN]) dnl This isn't used anymore, but set it for backwards compatibility LIBADD_DL="$LIBADD_DLOPEN $LIBADD_SHL_LOAD" AC_SUBST([LIBADD_DL]) AC_LANG_POP ]) m4trace:/usr/local/share/aclocal/ltdl.m4:725: -1- AU_DEFUN([AC_LTDL_DLLIB], [m4_if($#, 0, [LT_LIB_DLLOAD], [LT_LIB_DLLOAD($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:725: -1- AC_DEFUN([AC_LTDL_DLLIB], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_DLLIB' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_LIB_DLLOAD], [LT_LIB_DLLOAD($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:767: -1- AC_DEFUN([LT_SYS_SYMBOL_USCORE], [m4_require([_LT_CMD_GLOBAL_SYMBOLS])dnl AC_CACHE_CHECK([for _ prefix in compiled symbols], [lt_cv_sys_symbol_underscore], [lt_cv_sys_symbol_underscore=no cat > conftest.$ac_ext <<_LT_EOF void nm_test_func(){} int main(){nm_test_func;return 0;} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. ac_nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $ac_nlist) && test -s "$ac_nlist"; then # See whether the symbols have a leading underscore. if grep '^. _nm_test_func' "$ac_nlist" >/dev/null; then lt_cv_sys_symbol_underscore=yes else if grep '^. nm_test_func ' "$ac_nlist" >/dev/null; then : else echo "configure: cannot find nm_test_func in $ac_nlist" >&AS_MESSAGE_LOG_FD fi fi else echo "configure: cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "configure: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.c >&AS_MESSAGE_LOG_FD fi rm -rf conftest* ]) sys_symbol_underscore=$lt_cv_sys_symbol_underscore AC_SUBST([sys_symbol_underscore]) ]) m4trace:/usr/local/share/aclocal/ltdl.m4:770: -1- AU_DEFUN([AC_LTDL_SYMBOL_USCORE], [m4_if($#, 0, [LT_SYS_SYMBOL_USCORE], [LT_SYS_SYMBOL_USCORE($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:770: -1- AC_DEFUN([AC_LTDL_SYMBOL_USCORE], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_SYMBOL_USCORE' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_SYS_SYMBOL_USCORE], [LT_SYS_SYMBOL_USCORE($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:799: -1- AC_DEFUN([LT_FUNC_DLSYM_USCORE], [AC_REQUIRE([LT_SYS_SYMBOL_USCORE])dnl if test x"$lt_cv_sys_symbol_underscore" = xyes; then if test x"$libltdl_cv_func_dlopen" = xyes || test x"$libltdl_cv_lib_dl_dlopen" = xyes ; then AC_CACHE_CHECK([whether we have to add an underscore for dlsym], [libltdl_cv_need_uscore], [libltdl_cv_need_uscore=unknown save_LIBS="$LIBS" LIBS="$LIBS $LIBADD_DLOPEN" _LT_TRY_DLOPEN_SELF( [libltdl_cv_need_uscore=no], [libltdl_cv_need_uscore=yes], [], [libltdl_cv_need_uscore=cross]) LIBS="$save_LIBS" ]) fi fi if test x"$libltdl_cv_need_uscore" = xyes; then AC_DEFINE([NEED_USCORE], [1], [Define if dlsym() requires a leading underscore in symbol names.]) fi ]) m4trace:/usr/local/share/aclocal/ltdl.m4:802: -1- AU_DEFUN([AC_LTDL_DLSYM_USCORE], [m4_if($#, 0, [LT_FUNC_DLSYM_USCORE], [LT_FUNC_DLSYM_USCORE($@)])]) m4trace:/usr/local/share/aclocal/ltdl.m4:802: -1- AC_DEFUN([AC_LTDL_DLSYM_USCORE], [AC_DIAGNOSE([obsolete], [The macro `AC_LTDL_DLSYM_USCORE' is obsolete. You should run autoupdate.])dnl m4_if($#, 0, [LT_FUNC_DLSYM_USCORE], [LT_FUNC_DLSYM_USCORE($@)])]) m4trace:/usr/local/share/aclocal/ltoptions.m4:13: -1- AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])]) m4trace:/usr/local/share/aclocal/ltoptions.m4:115: -1- AU_DEFUN([AC_LIBTOOL_DLOPEN], [_LT_SET_OPTION([LT_INIT], [dlopen]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `dlopen' option into LT_INIT's first parameter.]) ]) m4trace:/usr/local/share/aclocal/ltoptions.m4:115: -1- AC_DEFUN([AC_LIBTOOL_DLOPEN], [AC_DIAGNOSE([obsolete], [The macro `AC_LIBTOOL_DLOPEN' is obsolete. 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ctags-am distclean distclean-compile distclean-generic \ distclean-libtool distclean-tags distdir dvi dvi-am html \ html-am info info-am install install-am install-data \ install-data-am install-dvi install-dvi-am install-exec \ install-exec-am install-html install-html-am install-info \ install-info-am install-man install-pdf install-pdf-am \ install-ps install-ps-am install-strip installcheck \ installcheck-am installdirs maintainer-clean \ maintainer-clean-generic mostlyclean mostlyclean-compile \ mostlyclean-generic mostlyclean-libtool pdf pdf-am ps ps-am \ tags tags-am uninstall uninstall-am # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: clipper/examples/maketestdata.cpp000644 000765 000000 00000010314 12506727731 017403 0ustar00ccbwheel000000 000000 // Clipper app to make test data /* Copyright 2003-2004 Kevin Cowtan & University of York all rights reserved */ #include #include #include #include #include #include #include extern "C" { #include } int main( int argc, char** argv ) { if ( argc == 1 ) { // do self tests std::cout << "Test core:\n"; clipper::Test_core test_core; bool result_core = test_core(); if ( result_core ) std::cout << "OK\n"; std::cout << "Test contrib:\n"; clipper::Test_contrib test_contrib; bool result_contrib = test_contrib(); if ( result_contrib ) std::cout << "OK\n"; // done self tests // error exit code if ( !( result_core && result_contrib ) ) exit(1); } else { // make data for self-tests // make data objects for reflection data clipper::CCP4MTZfile mtzin; clipper::HKL_info hkls; clipper::HKL_data fsig( hkls ); clipper::HKL_data abcd( hkls ); typedef clipper::HKL_data_base::HKL_reference_index HRI; // open file mtzin.open_read( argv[1] ); clipper::Spacegroup spgr = mtzin.spacegroup(); clipper::Cell cell = mtzin.cell(); clipper::Resolution reso( 5.0 ); hkls.init( spgr, cell, reso, true ); mtzin.import_hkl_data( fsig, "/*/*/[FNAT,SIGFNAT]" ); mtzin.import_hkl_data( abcd, "/*/*/[HLA,HLB,HLC,HLD]" ); mtzin.close_read(); // print data for ( HRI ih = hkls.first(); !ih.last(); ih.next() ) { if ( !fsig[ih].missing() && !abcd[ih].missing() ) { int h = ih.hkl().h(); int k = ih.hkl().k(); int l = ih.hkl().l(); double f = rint(fsig[ih].f()/0.1)*0.1; double sigf = rint(fsig[ih].sigf()/0.1)*0.1; double a = rint(abcd[ih].a()/0.01)*0.01; double b = rint(abcd[ih].b()/0.01)*0.01; double c = rint(abcd[ih].c()/0.01)*0.01; double d = rint(abcd[ih].d()/0.01)*0.01; std::cout << "{" << h << "," << k << "," << l << "," << f << "," << sigf << "," << a << "," << b << "," << c << "," << d << "},\n"; } } // make data objects for model data clipper::MMDBManager mmdb; mmdb.ReadPDBASCII( argv[2] ); // get a list of all the non-solvent atoms clipper::mmdb::PPCAtom psel; int hndl, nsel; hndl = mmdb.NewSelection(); mmdb.Select( hndl, ::mmdb::STYPE_ATOM, "(!WAT,H2O,HOH)", ::mmdb::SKEY_NEW ); mmdb.GetSelIndex( hndl, psel, nsel ); clipper::MMDBAtom_list atoms( psel, nsel ); mmdb.DeleteSelection( hndl ); // print data for ( int i = 0; i < atoms.size(); i++ ) { atoms[i].set_element( atoms[i].element().trim() ); double x = rint(atoms[i].coord_orth().x()/0.001)*0.001; double y = rint(atoms[i].coord_orth().y()/0.001)*0.001; double z = rint(atoms[i].coord_orth().z()/0.001)*0.001; double u_iso = rint(atoms[i].u_iso()/0.001)*0.001; double occ = rint(atoms[i].occupancy()/0.001)*0.001; std::cout << "{\"" << atoms[i].element() << "\"," << x << "," << y << "," << z << "," << u_iso << "," << occ << "},\n"; } // check the existing data clipper::data::Test_data data; for ( HRI ih = hkls.first(); !ih.last(); ih.next() ) { clipper::data32::F_sigF fs = data.hkl_data_f_sigf()[ih.hkl()]; if ( !fs.missing() ) if ( fabs( fs.f() - fsig[ih].f() ) > 0.05 ) std::cerr << "Err: " << ih.hkl().format() << "\n"; } for ( int i = 0; i < data.atom_list().size(); i++ ) { if ( atoms[i].element() != data.atom_list()[i].element() || fabs(atoms[i].u_iso() -data.atom_list()[i].u_iso() ) > 0.001 || fabs(atoms[i].occupancy()-data.atom_list()[i].occupancy()) > 0.001 || ( atoms[i].coord_orth() - data.atom_list()[i].coord_orth() ).lengthsq() > 0.001 ) { std::cerr << "Err: " << data.atom_list()[i].element() << "\t" << data.atom_list()[i].coord_orth().format() << "\n"; } } // make tables for big result lists clipper::Test_contrib test_contrib; std::fstream contrib_data( "test_contrib.dat", std::fstream::out ); test_contrib.set_stream( contrib_data ); test_contrib(); contrib_data.close(); // done make test data } } clipper/examples/maphist.cpp000644 000765 000000 00000002061 11766652736 016412 0ustar00ccbwheel000000 000000 // Clipper-map histogram /* (C) 2004 Kevin Cowtan */ #include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { Xmap xmap; Xmap xmsk; CCP4MAPfile file; file.open_read( argv[1] ); file.import_xmap( xmap ); file.close_read(); xmsk.init( xmap.spacegroup(), xmap.cell(), xmap.grid_sampling() ); xmsk = 1.0; if ( argc > 2 ) { file.open_read( argv[2] ); file.import_xmap( xmsk ); file.close_read(); } clipper::Range xrng( -1.0, 1.0 ); clipper::Histogram hist( xrng, 100 ); clipper::Xmap_base::Map_reference_index ix; float s0 = 0.0, s1 = 0.0; for ( ix = xmap.first(); !ix.last(); ix.next() ) { if ( xmsk[ix] > 0.5 ) { s0 += 1.0; s1 += xmap[ix]; } } s1 /= s0; for ( ix = xmap.first(); !ix.last(); ix.next() ) { if ( xmsk[ix] > 0.5 ) { hist.accumulate( xmap[ix] - s1, 50.0/s0 ); } } for ( int i = 0; i < hist.size(); i++ ) { std::cout << hist.y(i) << "\n"; } } clipper/examples/maptest.cpp000644 000765 000000 00000004603 11766652736 016426 0ustar00ccbwheel000000 000000 // Clipper-map test /* (C) 2002 Kevin Cowtan */ #include #include //#include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { Cell cell = Cell( Cell_descr( 10,10,10,90,90,90 ) ); Grid grid = Grid( 20, 20, 20 ); Grid_range gmap = Grid_range( cell, grid, 5.0 ); std::cout << cell.format() << "\t" << gmap.format() << "\n"; cell = Cell( Cell_descr( 10,10,10,90,120,90 ) ); gmap = Grid_range ( cell, grid, 5.0 ); std::cout << cell.format() << "\t" << gmap.format() << "\n"; grid = Grid( 20, 30, 40 ); gmap = Grid_range ( cell, grid, 5.0 ); std::cout << cell.format() << "\t" << gmap.format() << "\n"; gmap = Grid_range ( cell, grid, 2.5 ); std::cout << cell.format() << "\t" << gmap.format() << "\n"; Xmap xmap; CCP4MAPfile file; file.open_read( argv[1] ); file.import_xmap( xmap ); file.close_read(); Coord_grid c; for ( c.w() = 0; c.w() < 2; c.w()++ ) { std::cout << c.w() << "\n"; for ( c.v() = 0; c.v() < 24; c.v()++ ) { for ( c.u() = 0; c.u() < 24; c.u()++ ) { std::cout.width(5); std::cout << rint(1000*xmap.get_data(c)) << " "; } std::cout << "\n"; } } file.open_write( "out.xmap" ); file.export_xmap( xmap ); file.close_write(); NXmap nxmap; file.open_read( argv[1] ); file.import_nxmap( nxmap ); file.close_read(); for ( c.v() = 0; c.v() < 2; c.v()++ ) { std::cout << c.v() << "\n"; for ( c.w() = 0; c.w() < 24; c.w()++ ) { for ( c.u() = 0; c.u() < 24; c.u()++ ) { std::cout.width(5); std::cout << rint(1000*nxmap.get_data(c)) << " "; } std::cout << "\n"; } } file.open_write( "out.nxmap" ); file.export_nxmap( nxmap ); file.close_write(); RTop_orth rtop( RTop_orth::identity() ); Grid_range g( Coord_grid(10,10,10), Coord_grid(20,20,20) ); nxmap.init( xmap.cell(), xmap.grid_sampling(), g ); NX_operator nxop( xmap, nxmap, rtop ); nxop.debug(); NXmap_base::Map_reference_index ix; for ( ix = nxmap.first(); !ix.last(); ix.next() ) nxmap[ix] = nxop.xmap_data( xmap, ix.coord() ); for ( c = g.min(); !c.last( g ); c.next( g ) ) if ( c.index( g ) % 100 == 0 ) std::cout << c.format() << " " << xmap.get_data( c ) << " " << nxop.nxmap_data( nxmap, c ) << "\n"; } clipper/examples/memtest.cpp000644 000765 000000 00000011407 11766652736 016427 0ustar00ccbwheel000000 000000 #include #include #include using namespace clipper; int main() { const char* hallsymbols[] = { // the 530 tabulated settings "P 1", "P 2yb", "P 2 2b", "C 2c -2", "F -2 -2", "-P 2ab 2ac", "P 4c", "P 31", "-R 3", "-P 3 2\"", "P 64", "I 2 2 3", "-F 4vw 2vw 3", }; // test fft in each spacegroup Cell cellc( Cell_descr( 37, 37, 37 ) ); Cell cellha( Cell_descr( 37, 37, 37, 120, 90, 90 ) ); Cell cellhb( Cell_descr( 37, 37, 37, 90, 120, 90 ) ); Cell cellhc( Cell_descr( 37, 37, 37, 90, 90, 120 ) ); Cell cellha1( Cell_descr( 37, 37, 37, 60, 90, 90 ) ); Cell cellhb1( Cell_descr( 37, 37, 37, 90, 60, 90 ) ); Cell cellhc1( Cell_descr( 37, 37, 37, 90, 90, 60 ) ); Cell cell; for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) { // get spacegroup String symbol = hallsymbols[s]; Spacegroup s1( Spgr_descr( symbol, Spgr_descr::Hall ) ); // identify trigonal/hexagonal groups cell = cellc; for ( int sym = 1; sym < s1.num_symops(); sym++ ) { if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == -1 ) || ( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == -1 ) ) cell = cellha; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == -1 ) || ( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == -1 ) ) cell = cellhb; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == -1 ) || ( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == -1 ) ) cell = cellhc; if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == 1 ) || ( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == 1 ) ) cell = cellha1; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == 1 ) || ( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == 1 ) ) cell = cellhb1; if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == 1 ) || ( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == 1 ) ) cell = cellhc1; } // build model Atom_list atoms; Atom atom = Atom::null(); atom.occupancy() = 1.0; atom.u_iso() = 0.5; atom.element() = "C"; atom.coord_orth() = Coord_orth( 12, 8, 5 ); atoms.push_back( atom ); atom.element() = "N"; atom.coord_orth() = Coord_orth( 11, 6, 4 ); atoms.push_back( atom ); atom.element() = "O"; atom.coord_orth() = Coord_orth( 13, 5, 4 ); atoms.push_back( atom ); // calc structure factors by slow fft HKL_info hkl_info( s1, cell, Resolution( 3.0 ), true ); HKL_data f_phi1( hkl_info ); HKL_data f_phi2( hkl_info ); SFcalc_iso_sum( f_phi1, atoms ); SFcalc_iso_fft( f_phi2, atoms ); Grid_sampling grid( s1, cell, Resolution( 3.0 ) ); Xmap xmap( s1, cell, grid ); FFTmap fftmap( s1, cell, grid ); xmap.fft_from( f_phi2, Xmap_base::Normal ); xmap.fft_to( f_phi2, Xmap_base::Sparse ); fftmap.fft_rfl_to_map( f_phi2, xmap ); xmap.fft_to( f_phi2, Xmap_base::Normal ); xmap.fft_from( f_phi2, Xmap_base::Sparse ); fftmap.fft_map_to_rfl( xmap, f_phi2 ); int nerr = 0; for (int h=-2; h<=2; h++) for (int k=-2; k<=2; k++) for (int l=-2; l<=2; l++) { HKL rfl(h,k,l); if ( !HKL_class( s1, rfl ).sys_abs() ) if ( std::abs( std::complex(fftmap.get_recip_data(rfl) ) - std::complex(f_phi2[rfl]) ) > 1.0e-3 ) { nerr++; std::cout << rfl.format() << "\t: " << fftmap.get_recip_data(rfl).f() << "\t" << fftmap.get_recip_data(rfl).phi() << "\t: " << f_phi2[rfl].f() << "\t" << f_phi2[rfl].phi() << "\t" << f_phi2[rfl].missing() << ":" << HKL_class( s1, rfl ).sys_abs() << "\n"; } if ( HKL_class( s1, rfl ).sys_abs() != f_phi2[rfl].missing() ) { nerr++; int sym; bool friedel; int ih = hkl_info.index_of( hkl_info.find_sym( rfl, sym, friedel) ); std::cout << rfl.format() << ih << " " << sym << " " << friedel << "\t" << hkl_info.hkl_of( ih ).format() << "\t" << f_phi2[rfl].missing() << ":" << HKL_class( s1, rfl ).sys_abs() << "\n"; } } HKL_info::HKL_reference_index ih; float tol = 0.002 * f_phi1[ HKL( 0, 0, 0 ) ].f(); for ( ih = hkl_info.first(); !ih.last(); ih.next() ) if ( std::abs( std::complex(f_phi1[ih]) - std::complex(f_phi2[ih]) ) > tol ) { nerr++; std::cout << ih.hkl().format() << "\t: " << f_phi1[ih].f() << "\t" << f_phi1[ih].phi() << "\t: " << f_phi2[ih].f() << "\t" << f_phi2[ih].phi() << "\n"; } // diagnostics std::cout << "OK "; String name = symbol + " "; std::cout << name.substr(0,17) << cell.alpha_deg() << " " << cell.beta_deg() << " " << cell.gamma_deg() << "\t" << s1.asu_max().format() << " " << nerr << "\n"; } } clipper/examples/mmtest.cpp000644 000765 000000 00000015536 11766652736 016271 0ustar00ccbwheel000000 000000 // Clipper minimol test & demo /* (C) 2003 Kevin Cowtan */ // This is more of a demo application than a serious version #include #include using namespace clipper; class thing : std::string { public: thing() { std::cout << "[CtorNull:\n"; } thing( const std::string& s ) : std::string(s) { std::cout << "[CtorInit:" << *this << "\n"; } thing( const thing& t ) : std::string(t) { std::cout << "[CtorCopy:" << *this << "\n"; } ~thing() { std::cout << "]Dtor:" << *this << "\n"; } }; int main(int argc, char** argv) { // first test the property manager PropertyManager p; { std::cout << "--make thing\n"; thing it( std::string("goodbye") ); std::cout << "--make prop\n"; Property prop( it ); std::cout << "--insert prop\n"; p.set_property( "b", prop ); std::cout << "--inserted prop\n"; p.set_property( "a", Property( "hello" ) ); std::cout << p.exists_property( "a" ) << "\n"; std::cout << dynamic_cast& >(p.get_property( "a" )).value() << "\n"; { std::cout << "--copy mgr1\n"; PropertyManager p2; std::cout << "--copy mgr2\n"; PropertyManager p1(p); std::cout << "--copy mgr3\n"; p2 = p1; std::cout << "--copy mgr4\n"; p2 = p; std::cout << "--copy mgr5\n"; } std::cout << "-- vector check\n"; std::vector v(3,p); std::cout << "-- done vector check\n"; std::cout << "--delete prop\n"; p.delete_property( "b" ); std::cout << "--deleted prop\n"; } std::cout << "--all gone!\n----------------------------------------\n\n"; // Now test sequence align std::string s1 = "THEQUICKBOWNFOXJUMPSOVETHELAZY"; std::string s2 = "QUICKBRWNFXJUMPSVERTH3LAZYDOG"; std::string s3 = "ABCDEFTHELAZYDOGHIJKLMNOPQRSTUVWXYZ"; clipper::MSequenceAlign align, lalign(clipper::MSequenceAlign::LOCAL); std::pair,std::vector > result; result = align( s1, s2 ); std::cout << s1 << std::endl; for ( int i = 0; i < s1.size(); i++ ) std::cout << s1[i] << " " << (result.first[i]>=0 ? s2[result.first[i]] : ' ') << " " << i << " " << result.first[i] << std::endl; std::cout << s2 << std::endl; for ( int i = 0; i < s2.size(); i++ ) std::cout << s2[i] << " " << (result.second[i]>=0 ? s1[result.second[i]] : ' ') << " " << i << " " << result.second[i] << std::endl; s1 = s2; s2 = s3; result = align( s1, s2 ); std::cout << s1 << std::endl; for ( int i = 0; i < s1.size(); i++ ) std::cout << s1[i] << " " << (result.first[i]>=0 ? s2[result.first[i]] : ' ') << " " << i << " " << result.first[i] << std::endl; std::cout << s2 << std::endl; for ( int i = 0; i < s2.size(); i++ ) std::cout << s2[i] << " " << (result.second[i]>=0 ? s1[result.second[i]] : ' ') << " " << i << " " << result.second[i] << std::endl; result = lalign( s1, s2 ); std::cout << s1 << std::endl; for ( int i = 0; i < s1.size(); i++ ) std::cout << s1[i] << " " << (result.first[i]>=0 ? s2[result.first[i]] : ' ') << " " << i << " " << result.first[i] << std::endl; std::cout << s2 << std::endl; for ( int i = 0; i < s2.size(); i++ ) std::cout << s2[i] << " " << (result.second[i]>=0 ? s1[result.second[i]] : ' ') << " " << i << " " << result.second[i] << std::endl; exit(1); // Now test minimol MiniMol tempmol; MMDBfile file; file.read_file( argv[1] ); file.import_minimol( tempmol ); std::cout << tempmol.spacegroup().symbol_hall() << "\n"; std::cout << tempmol.cell().format() << "\n"; MiniMol mol; mol.model() = tempmol.model(); for ( int p = 0; p < mol.size(); p++ ) for ( int m = 0; m < mol[p].size(); m++ ) for ( int a = 0; a < mol[p][m].size(); a++ ) { std::cout << mol[p].id() << "\t" << mol[p][m].id() << "\t" << mol[p][m].type() << "\t<" << mol[p][m][a].id() << ">"; std::cout << "\t" << dynamic_cast&>(mol[p][m][a].get_property("CID")).value(); if ( mol[p][m][a].exists_property("AltConf") ) std::cout << "\t" << dynamic_cast&>(mol[p][m][a].get_property("AltConf")).value(); std::cout << " ANISO:" << mol[p][m][a].u_aniso_orth().is_null(); std::cout << "\n"; mol[p][m][a].set_coord_orth( Coord_orth(1.0,2.0,3.0) ); } file.export_minimol( mol ); file.write_file( "mod.pdb" ); MMDBfile file2; file2.export_minimol( mol ); file2.write_file( "cpy.pdb" ); // test non-bonding algorithm MAtomNonBond nb( tempmol, 5.0 ); nb.debug(); for ( double x = -30.0; x < 50.0; x += 10.0 ) for ( double y = 320.0; y < 370.0; y += 10.0 ) for ( double z = 30.0; z < 80.0; z += 10.0 ) { Coord_orth c(x,y,z); std::cout << c.format() << std::endl; std::vector atoms = nb(c,5.0); for ( int i = 0; i < atoms.size(); i++ ) { Coord_orth d = tempmol[atoms[i].polymer()][atoms[i].monomer()][atoms[i].atom()].coord_orth(); Coord_frac f1 = c.coord_frac( tempmol.cell() ); Coord_frac f2 = d.coord_frac( tempmol.cell() ); double l1 = ( f2.symmetry_copy_near( tempmol.spacegroup(), tempmol.cell(), f1 ) - f1 ).lengthsq( tempmol.cell() ); f2 = tempmol.spacegroup().symop(atoms[i].symmetry()) * f2; double l2 = ( f2.lattice_copy_near( f1 ) - f1 ).lengthsq( tempmol.cell() ); std::cout << i << " " << l1 << " " << l2 << " " << std::endl; } } // // Test selections and logical ops // std::cout << "-----------------------------------------------------\n"; // MModel mol1 = mol.select( "*/13,14,15,16,17/N,CA,C" ); // for ( int p = 0; p < mol1.size(); p++ ) // for ( int m = 0; m < mol1[p].size(); m++ ) // for ( int a = 0; a < mol1[p][m].size(); a++ ) // std::cout << mol1[p].id() << "\t" << mol1[p][m].id() << "\t" << mol1[p][m].type() << "\t" << mol1[p][m][a].id() << "\n"; // std::cout << "-----------------------------------------------------\n"; // MModel mol2 = mol.select( "*/15,16/*" ); // for ( int p = 0; p < mol2.size(); p++ ) // for ( int m = 0; m < mol2[p].size(); m++ ) // for ( int a = 0; a < mol2[p][m].size(); a++ ) // std::cout << mol2[p].id() << "\t" << mol2[p][m].id() << "\t" << mol2[p][m].type() << "\t" << mol2[p][m][a].id() << "\n"; // std::cout << "-----------------------------------------------------\n"; // MModel mol3 = mol1 & mol2; // for ( int p = 0; p < mol3.size(); p++ ) // for ( int m = 0; m < mol3[p].size(); m++ ) // for ( int a = 0; a < mol3[p][m].size(); a++ ) // std::cout << mol3[p].id() << "\t" << mol3[p][m].id() << "\t" << mol3[p][m].type() << "\t" << mol3[p][m][a].id() << "\n"; // std::cout << "-----------------------------------------------------\n"; // MModel mol4 = mol1 | mol2; // for ( int p = 0; p < mol4.size(); p++ ) // for ( int m = 0; m < mol4[p].size(); m++ ) // for ( int a = 0; a < mol4[p][m].size(); a++ ) // std::cout << mol4[p].id() << "\t" << mol4[p][m].id() << "\t" << mol4[p][m].type() << "\t" << mol4[p][m][a].id() << "\n"; } clipper/examples/mtzcut.cpp000644 000765 000000 00000003154 11766652736 016277 0ustar00ccbwheel000000 000000 /* Stupid little application to combine two sets of map coefficients by taking the low resolution terms from one set and the high resolution terms from another. */ #include "mtz_io.h" using namespace clipper; using namespace clipper::data32; int main() { CCP4MTZfile file; MTZcrystal xtal; MTZdataset dset; HKL_info mydata; HKL_data fphi1( mydata ); HKL_data fphi2( mydata ); String line, filename_in, filename_out, colname_lo, colname_hi, colname_out; float resol = 5.0; filename_out = "mtzcut.mtz"; colname_out = "cut"; // read and parse input lines while ( std::getline( std::cin, line ), !std::cin.eof() ) { std::vector tokens = line.split(" "); if ( tokens[0] == "inputfile" ) filename_in = tokens[1]; if ( tokens[0] == "outputfile" ) filename_out = tokens[1]; if ( tokens[0] == "F_phi_lo" ) colname_lo = tokens[1]; if ( tokens[0] == "F_phi_hi" ) colname_hi = tokens[1]; if ( tokens[0] == "F_phi_out" ) colname_out = tokens[1]; if ( tokens[0] == "resolution" ) resol = tokens[1].f(); } file.open_read( filename_in ); file.import_hkl_info( mydata, false ); file.import_hkl_data( fphi1, dset, xtal, colname_lo ); file.import_hkl_data( fphi2, dset, xtal, colname_hi ); file.close_read(); HKL_data fphi3( mydata ); HKL_info::HKL_reference_index ih; for ( ih = mydata.first(); !ih.last(); ih.next() ) fphi3[ih] = (ih.invresolsq() < pow(resol,-2)) ? fphi1[ih] : fphi2[ih]; file.open_append( filename_in, filename_out ); file.export_hkl_data( fphi3, dset, xtal, colname_out ); file.close_append(); } clipper/examples/mtziotest.cpp000644 000765 000000 00000001320 11766652736 017004 0ustar00ccbwheel000000 000000 #include #include //#include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { CCP4MTZfile file; HKL_info mydata; HKL_data myfsig(mydata); file.open_read(argv[1]); file.import_hkl_info( mydata, false ); file.import_hkl_data( myfsig, argv[2] ); Spacegroup sp = file.spacegroup(); file.close_read(); file.open_append(argv[1],"junk1.mtz"); file.export_hkl_data( myfsig, "*/*/anom"); file.close_append(); file.open_write("junk2.mtz"); file.export_hkl_info( mydata ); file.export_hkl_data( myfsig, "*/*/anom"); file.close_write(); sp.debug(); } clipper/examples/mtzmissing.cpp000644 000765 000000 00000002064 11766652736 017154 0ustar00ccbwheel000000 000000 // Clipper create missing data demo /* (C) 2003 Kevin Cowtan */ // This is more of a demo application than a serious version /* Usage: anisodemo input.mtz input_columns output.mtz fraction e.g. ./anisodemo ../test/testfile.mtz '/native/peak/[FP,SIGFP]' out.mtz 0.05 */ #include #include extern "C" { #include } int main( int argc, char** argv ) { // make data object clipper::HKL_info hkls; clipper::HKL_data fsig( hkls ); // read data from mtz clipper::CCP4MTZfile mtz; mtz.open_read( argv[1] ); mtz.import_hkl_info( hkls ); mtz.import_hkl_data( fsig, argv[2] ); mtz.close_read(); // get fraction double frac = clipper::String( argv[4] ).f(); clipper::HKL_info::HKL_reference_index ih; for ( ih = hkls.first(); !ih.last(); ih.next() ) if ( 0.0001*double(random()%10000) < frac ) fsig[ih] = clipper::data32::F_sigF(); // write data to mtz mtz.open_append( argv[1], argv[3] ); mtz.export_hkl_data( fsig, "/*/*/missing" ); mtz.close_append(); } clipper/examples/mtztest.cpp000644 000765 000000 00000011703 11766652736 016462 0ustar00ccbwheel000000 000000 #include #include //#include #include using namespace clipper; using namespace clipper::data32; int main() { CCP4MTZfile file; // import an mtz CSpacegroup myspgr( "" ); CCell mycell( myspgr, "" ); CResolution myreso( mycell, "" ); CHKL_info mydata( myreso, "GerE native and MAD.." ); CHKL_data myfsig( mydata ); CHKL_data myanom( mydata ); file.open_read("testfile.mtz"); myspgr.init( file.spacegroup() ); mycell.init( file.cell() ); myreso.init( Resolution( 10.0 ) ); file.import_hkl_info( mydata, false ); //myfsig.HKL_data::debug(); //myanom.HKL_data::debug(); new CMTZcrystal(mydata, "xtal", MTZcrystal("xtal", "proj", mycell )); new CMTZdataset(mydata, "xtal/dset", MTZdataset("dset", 1.76) ); file.import_chkl_data( myfsig, "*/native/[FP SIGFP]" ); file.import_chkl_data( myanom, "*/*/[F(+)SEinfl SIGF(+)SEinfl F(-)SEinfl SIGF(-)SEinfl]", "xtal/dset/myanom"); std::vector v1 = file.column_paths(); for ( int i = 0; i < v1.size(); i++ ) std::cout << "Column: " << i << " " << v1[i] << "\n"; std::vector v2 = file.assigned_paths(); for ( int i = 0; i < v2.size(); i++ ) std::cout << "Import: " << i << " " << v2[i] << "\n"; file.close_read(); new Container(mydata, "newproj"); new CMTZcrystal(mydata, "newproj/newcryst", MTZcrystal("newcryst", "newproj", Cell(Cell_descr(10.0,20.0,30.0)))); new CMTZdataset(mydata, "newproj/newcryst/newdset", MTZdataset("newdset", 1.76) ); mydata.Container::debug(); std::cout << mycell.format() << "\n"; for (int i=0; i fsigdata( rfl, "" ); // read data to higher resolution file.open_read("testfile.mtz"); rfl.init( file.spacegroup(), file.cell(), Resolution(3.0) ); file.import_hkl_info( rfl, false ); file.import_chkl_data( fsigdata, "*/native/[FP SIGFP]" ); file.close_read(); Range slim = fsigdata.invresolsq_range(); std::cout << slim.min() << " " << slim.max() << "\n"; TargetFn_meanFnth targetfn( fsigdata, 2.0 ); BasisFn_binner basisfn( fsigdata, 10 ); std::vector p1( 10, 1.0 ); ResolutionFn rfn1( rfl, basisfn, targetfn, p1 ); BasisFn_gaussian basisfn2; std::vector q( 2, 1.0 ); ResolutionFn_nonlinear rfn2( rfl, basisfn2, targetfn, q ); BasisFn_expcubic basisfn3; std::vector q1( 4, 1.0 ); ResolutionFn_nonlinear rfn3( rfl, basisfn3, targetfn, q1 ); BasisFn_spline basisfn4( fsigdata, 10 ); std::vector p2( 10, 1.0 ); ResolutionFn rfn4( rfl, basisfn4, targetfn, p2 ); CHKL_data esigdata( fsigdata ); esigdata.compute( fsigdata, Compute_EsigE_from_FsigF() ); TargetFn_meanEnth targetfn_e( esigdata, 2.0 ); BasisFn_spline basisfn5( fsigdata, 10 ); ResolutionFn rfn5( rfl, basisfn5, targetfn_e, p2 ); for ( HKL_info::HKL_reference_index ih = rfl.first(); !ih.last(); ih.next() ) { ftype eps = ih.hkl_class().epsilon(); if ( fabs( rfn4.f(ih) - rfn5.f(ih) ) > 0.001 ) std::cout << "err\n"; if (ih.index()%100 == 0) std::cout << ih.invresolsq() << " " << ih.hkl().format() << " " << rfn1.f(ih)*eps << " " << rfn2.f(ih)*eps << " " << rfn3.f(ih)*eps << " " << rfn4.f(ih)*eps << "\n"; } } clipper/examples/octest.cpp000644 000765 000000 00000013504 11766652736 016252 0ustar00ccbwheel000000 000000 #include #include #include "xmap.cpp" class IntEntry { public: IntEntry( const int& key ) : key_(key), str(key) {} bool matches( const int& key ) { return key == key_; } clipper::String format() const { return str; } clipper::String value() const { return str; } private: int key_; clipper::String str; }; clipper::ObjectCache ocie; int main() { ocie.set_mode(clipper::ObjectCache::NORMAL); clipper::data::SGcache.set_mode(clipper::ObjectCache::NORMAL); // test object cache int k1(1); int k2(2); int k3(3); { clipper::ObjectCache::Reference ie1 = ocie.cache(k1); clipper::ObjectCache::Reference ie2 = ocie.cache(k2); clipper::ObjectCache::Reference ie3 = ocie.cache(k1); clipper::ObjectCache::Reference ie4 = ie3; clipper::ObjectCache::Reference ie5(ie3); ocie.debug(); ie1 = ie2; ocie.debug(); } ocie.debug(); clipper::ObjectCache::Reference ie1 = ocie.cache(k3); ocie.debug(); std::cout << "----------------------------------------\n"; const char* hallsymbols[] = { // the 530 tabulated settings "P 1", "-P 1", "P 2y", "P 2ac 2ac", "P 2ac 2ab", "C 2c 2", "P 4c", "P 4n 2 -1n", "P 31", "-R 3", "-F 4vw 2vw 3" }; clipper::data::SGcache.debug(); clipper::Spacegroup sg3; clipper::Spacegroup sg4( clipper::Spacegroup::P1 ); clipper::Spacegroup sg5( clipper::Spgr_descr( 19 ) ); clipper::Spacegroup sg6( sg4 ); clipper::Spacegroup sg7 = sg4; std::cout << "100 = " << sg3.is_null() << sg4.is_null() << sg5.is_null() << "\n"; clipper::data::SGcache.debug(); sg7 = sg3; std::cout << "100 = " << sg7.is_null() << sg4.is_null() << sg5.is_null() << "\n"; clipper::data::SGcache.debug(); for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) { // get spacegroup clipper::String symbol = hallsymbols[s]; clipper::Spacegroup sg( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) ); clipper::Spacegroup sg2( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) ); int errors = 0; for ( int i = 0; i < sg.num_symops(); i++ ) if ( !sg.symop(i).equals( sg2.symop(i), 1.0e-6 ) ) errors++; std::cout << (errors==0?"OK ":"Error ") << sg.num_symops() << "\t" << sg.generator_ops().size() << "\t" << (sg.symbol_hm()+" ").substr(0,12) << "\t: " << (sg.symbol_hall()+" ").substr(0,12) << "\t" << sg.num_primops() << "\t" << errors << "\n"; clipper::data::SGcache.debug(); } clipper::data::SGcache.debug(); std::cout << "----------------------------------------\n"; clipper::ftype x0 = 10.0; for ( clipper::ftype x = x0; x < x0+2.0; x += 0.1 ) { clipper::Cell c1( clipper::Cell_descr( x0, x0, x0 ) ); clipper::Cell c2( clipper::Cell_descr( x, x0, x0 ) ); //clipper::Cell c3( clipper::Cell_descr( x, x, x ) ); clipper::Cell c3( clipper::Cell_descr( x0, x0, x0, 90.0*x/x0 ) ); std::cout << x << "\t" << c1.equals(c2) << c1.equals(c3) << c2.equals(c3) << "\n"; } std::cout << "----------------------------------------\n"; clipper::Cell cellc( clipper::Cell_descr( 37, 37, 37 ) ); clipper::Cell cellha( clipper::Cell_descr( 37, 37, 37, 120, 90, 90 ) ); clipper::Cell cellhb( clipper::Cell_descr( 37, 37, 37, 90, 120, 90 ) ); clipper::Cell cellhc( clipper::Cell_descr( 37, 37, 37, 90, 90, 120 ) ); clipper::Cell cellha1( clipper::Cell_descr( 37, 37, 37, 60, 90, 90 ) ); clipper::Cell cellhb1( clipper::Cell_descr( 37, 37, 37, 90, 60, 90 ) ); clipper::Cell cellhc1( clipper::Cell_descr( 37, 37, 37, 90, 90, 60 ) ); clipper::Cell cell; for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0])-1; s++ ) { // get spacegroup clipper::String symbol = hallsymbols[s]; clipper::Spacegroup sg( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) ); std::cout << "SG " << sg.symbol_hm() << "\n"; // identify trigonal/hexagonal groups cell = cellc; for ( int sym = 1; sym < sg.num_symops(); sym++ ) { if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == -1 ) || ( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == -1 ) ) cell = cellha; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == -1 ) || ( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == -1 ) ) cell = cellhb; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == -1 ) || ( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == -1 ) ) cell = cellhc; if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == 1 ) || ( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == 1 ) ) cell = cellha1; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == 1 ) || ( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == 1 ) ) cell = cellhb1; if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == 1 ) || ( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == 1 ) ) cell = cellhc1; } // now test map clipper::Grid_sampling grid(6,6,6); clipper::Xmap mymap( sg, cell, grid ); for ( clipper::Xmap::Map_reference_index it = mymap.first(); !it.last(); it.next() ) { clipper::Coord_grid g = it.coord().unit(grid); mymap[it] = g.w()+10*(g.v()+10*g.u()); } clipper::Coord_grid x; for ( x.u() = 0; x.u() < grid.nu(); x.u()++ ) { std::cout << x.u() << "\n"; for ( x.v() = 0; x.v() < grid.nv(); x.v()++ ) { std::cout.width(3); std::cout << x.v() << " "; for ( x.w() = 0; x.w() < grid.nw(); x.w()++ ) { std::cout.width(4); std::cout << mymap.get_data( x ); } std::cout << "\n"; } } } //new clipper::MiniMol( clipper::Spacegroup(clipper::Spgr_descr(19)), clipper::Cell(clipper::Cell_descr(100,100,100)) ); } clipper/examples/phstest.cpp000644 000765 000000 00000002314 11766652736 016440 0ustar00ccbwheel000000 000000 #include #include #include #include using namespace clipper; using namespace clipper::data32; int main(int argc, char** argv) { CCP4MTZfile file; // import an mtz HKL_info mydata; HKL_data myfsig( mydata ); HKL_data myphwt( mydata ); MTZcrystal xtl; MTZdataset set; file.open_read( argv[1] ); file.import_hkl_info( mydata, false ); file.import_hkl_data( myfsig, set, xtl, "*/*/[FP SIGFP]" ); file.import_hkl_data( myphwt, set, xtl, "*/*/[PHIB FOM]" ); file.close_read(); PHSfile phs; phs.open_write( "1.phs" ); phs.export_hkl_info( mydata ); phs.export_hkl_data( myfsig ); phs.export_hkl_data( myphwt ); phs.close_write(); HKL_info mydata2( mydata.spacegroup(), mydata.cell(), mydata.resolution() ); HKL_data myfsig2( mydata2 ); HKL_data myphwt2( mydata2 ); phs.open_read( "1.phs" ); phs.import_hkl_info( mydata2 ); phs.import_hkl_data( myfsig2 ); phs.import_hkl_data( myphwt2 ); phs.close_read(); phs.open_write( "2.phs" ); phs.export_hkl_info( mydata2 ); phs.export_hkl_data( myfsig2 ); phs.export_hkl_data( myphwt2 ); phs.close_write(); } clipper/examples/reftest.cpp000644 000765 000000 00000016542 11766652736 016432 0ustar00ccbwheel000000 000000 // Clipper app to perform structure factor calculation /* Copyright 2003-2004 Kevin Cowtan & University of York all rights reserved */ #include #include #include #include #include "ccp4-extras.h" int main( int argc, char** argv ) { CCP4program prog( "csfcalc", "0.1", "$Date: 2004/06/01" ); // defaults clipper::String ippdb = "NONE"; clipper::String ipfile = "NONE"; clipper::String ipcolfo = "NONE"; clipper::String ipcolfree = "NONE"; clipper::String opfile = "sfcalc.mtz"; clipper::String opcol = "sfcalc"; bool bulk = true; int freeflag = 0; int n_refln = 1000; int n_param = 20; int verbose = 0; // command input CommandInput args( argc, argv, true ); int arg = 0; while ( ++arg < args.size() ) { if ( args[arg] == "-pdbin" ) { if ( ++arg < args.size() ) ippdb = args[arg]; } else if ( args[arg] == "-mtzin" ) { if ( ++arg < args.size() ) ipfile = args[arg]; } else if ( args[arg] == "-colin-fo" ) { if ( ++arg < args.size() ) ipcolfo = args[arg]; } else if ( args[arg] == "-colin-free" ) { if ( ++arg < args.size() ) ipcolfree = args[arg]; } else if ( args[arg] == "-mtzout" ) { if ( ++arg < args.size() ) opfile = args[arg]; } else if ( args[arg] == "-colout" ) { if ( ++arg < args.size() ) opcol = args[arg]; } else if ( args[arg] == "-free-flag" ) { if ( ++arg < args.size() ) freeflag = clipper::String(args[arg]).i(); } else if ( args[arg] == "-num-reflns" ) { if ( ++arg < args.size() ) n_refln = clipper::String(args[arg]).i(); } else if ( args[arg] == "-num-params" ) { if ( ++arg < args.size() ) n_param = clipper::String(args[arg]).i(); } else if ( args[arg] == "-no-bulk" ) { bulk = false; } else if ( args[arg] == "-verbose" ) { if ( ++arg < args.size() ) verbose = clipper::String(args[arg]).i(); } else { std::cout << "Unrecognized:\t" << args[arg] << "\n"; args.clear(); } } if ( args.size() <= 1 ) { std::cout << "Usage: csfcalc\n\t-pdbin \n\t-mtzin \n\t-colin-fo \n\t-colin-free \n\t-mtzout \n\t-colout \n\t-free-flag \n\t-num-reflns \n\t-num-params \n\t-no-bulk\nStructure factor calculation with bulk solvent correction.\n"; exit(1); } // make data objects clipper::CCP4MTZfile mtzin, mtzout; clipper::MTZcrystal cxtl; clipper::HKL_info hkls; double bulkfrc, bulkscl; typedef clipper::HKL_data_base::HKL_reference_index HRI; // open file mtzin.open_read( ipfile ); mtzin.import_hkl_info( hkls ); mtzin.import_crystal( cxtl, ipcolfo ); clipper::HKL_data fo( hkls, cxtl ); clipper::HKL_data free( hkls, cxtl ); mtzin.import_hkl_data( fo, ipcolfo ); if ( ipcolfree != "NONE" ) mtzin.import_hkl_data( free, ipcolfree ); if ( opcol[0] != '/' ) opcol = mtzin.assigned_paths()[0].notail()+"/"+opcol; mtzin.close_read(); // atomic model clipper::MMDBManager mmdb; mmdb.SetFlag( MMDBF_AutoSerials | MMDBF_IgnoreDuplSeqNum ); mmdb.ReadPDBASCII( (char*)ippdb.c_str() ); // get a list of all the atoms clipper::mmdb::PPCAtom psel; int hndl, nsel; hndl = mmdb.NewSelection(); mmdb.SelectAtoms( hndl, 0, 0, SKEY_NEW ); mmdb.GetSelIndex( hndl, psel, nsel ); clipper::MMDBAtom_list atoms( psel, nsel ); mmdb.DeleteSelection( hndl ); // calculate structure factors clipper::HKL_data fc( hkls, cxtl ); if ( bulk ) { clipper::SFcalc_obs_bulk sfcb; sfcb( fc, fo, atoms ); bulkfrc = sfcb.bulk_frac(); bulkscl = sfcb.bulk_scale(); } else { clipper::SFcalc_aniso_fft sfc; sfc( fc, atoms ); bulkfrc = bulkscl = 0.0; } // now do sigmaa calc clipper::HKL_data fb( hkls, cxtl ), fd( hkls, cxtl ); clipper::HKL_data phiw( hkls, cxtl ); clipper::HKL_data flag( hkls, cxtl ); for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( !fo[ih].missing() && (free[ih].missing()||free[ih].flag()==freeflag) ) flag[ih].flag() = clipper::SFweight_spline::BOTH; else flag[ih].flag() = clipper::SFweight_spline::NONE; // do sigmaa calc clipper::SFweight_spline sfw( n_refln, n_param ); bool fl = sfw( fb, fd, phiw, fo, fc, flag ); // calc map clipper::Grid_sampling grid( hkls.spacegroup(), cxtl, hkls.resolution() ); clipper::Xmap xmap( hkls.spacegroup(), cxtl, grid ); xmap.fft_from( fd ); // write difference map clipper::CCP4MAPfile mapout; mapout.open_write( "reftest.map" ); mapout.export_xmap( xmap ); mapout.close_write(); // now loop over atoms and calculate parameter gradients and curvatures const double radius = 2.5; clipper::Grid_range gd( xmap.cell(), xmap.grid_sampling(), radius ); clipper::Coord_grid g0, g1; std::vector params; params.push_back( clipper::AtomShapeFn::X ); params.push_back( clipper::AtomShapeFn::Y ); params.push_back( clipper::AtomShapeFn::Z ); params.push_back( clipper::AtomShapeFn::Occ ); params.push_back( clipper::AtomShapeFn::Uiso ); std::vector func( atoms.size() ); std::vector > grad( atoms.size() ); std::vector > curv( atoms.size() ); double f, rho; std::vector g(5); clipper::Matrix c(5,5); clipper::Xmap::Map_reference_coord i0, iu, iv, iw; for ( int a = 0; a < atoms.size(); a++ ) { func[a] = 0.0; grad[a].resize( 5, 0.0 ); curv[a].resize( 5, 5, 0.0 ); clipper::AtomShapeFn sf( atoms[a].coord_orth(), atoms[a].element(), atoms[a].u_iso(), atoms[a].occupancy() ); sf.agarwal_params() = params; g0 = xmap.coord_map( atoms[a].coord_orth() ).coord_grid() + gd.min(); g1 = xmap.coord_map( atoms[a].coord_orth() ).coord_grid() + gd.max(); i0 = clipper::Xmap::Map_reference_coord( xmap, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( (iw.coord_orth()-atoms[a].coord_orth()).lengthsq() < radius*radius ) { rho = xmap[iw]; sf.rho_curv( iw.coord_orth(), f, g, c ); func[a] += f * rho; for ( int i = 0; i < 5; i++ ) grad[a][i] += g[i] * rho; for ( int i = 0; i < 5; i++ ) for ( int j = 0; j < 5; j++ ) curv[a](i,j) += c(i,j) * rho; } } // now calculate shifts to parameters for ( int a = 0; a < atoms.size(); a++ ) { // not all cross terms available, so calc xyz and U shifts independently std::vector gxyz(3), sxyz(3); clipper::Matrix cxyz(3,3); for ( int i = 0; i < 3; i++ ) gxyz[i] = grad[a][i]; for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) cxyz(i,j) = curv[a](i,j); sxyz = cxyz.solve(gxyz); double gu = grad[a][4]; double cu = curv[a](4,4); double su = gu/cu; std::cout << "grad " << a << " [" << atoms[a].element() << "]\t" << gxyz[0] << " \t" << gxyz[1] << " \t" << gxyz[2] << " \t" << gu << "\n"; std::cout << "Atom " << a << " [" << atoms[a].element() << "]\t" << sxyz[0] << " \t" << sxyz[1] << " \t" << sxyz[2] << " \t" << su << "\n"; } } clipper/examples/reftest2.cpp000644 000765 000000 00000030242 11766652736 016505 0ustar00ccbwheel000000 000000 // Clipper app to perform structure factor calculation /* Copyright 2003-2004 Kevin Cowtan & University of York all rights reserved */ #include #include #include #include #include "ccp4-extras.h" int main( int argc, char** argv ) { CCP4program prog( "csfcalc", "0.1", "$Date: 2004/06/01" ); // defaults clipper::String ippdb = "NONE"; clipper::String ipfile = "NONE"; clipper::String ipcolfo = "NONE"; clipper::String ipcolfree = "NONE"; clipper::String opfile = "sfcalc.mtz"; clipper::String opcol = "sfcalc"; bool bulk = true; int freeflag = 0; int n_refln = 1000; int n_param = 20; int verbose = 0; // command input CommandInput args( argc, argv, true ); int arg = 0; while ( ++arg < args.size() ) { if ( args[arg] == "-pdbin" ) { if ( ++arg < args.size() ) ippdb = args[arg]; } else if ( args[arg] == "-mtzin" ) { if ( ++arg < args.size() ) ipfile = args[arg]; } else if ( args[arg] == "-colin-fo" ) { if ( ++arg < args.size() ) ipcolfo = args[arg]; } else if ( args[arg] == "-colin-free" ) { if ( ++arg < args.size() ) ipcolfree = args[arg]; } else if ( args[arg] == "-mtzout" ) { if ( ++arg < args.size() ) opfile = args[arg]; } else if ( args[arg] == "-colout" ) { if ( ++arg < args.size() ) opcol = args[arg]; } else if ( args[arg] == "-free-flag" ) { if ( ++arg < args.size() ) freeflag = clipper::String(args[arg]).i(); } else if ( args[arg] == "-num-reflns" ) { if ( ++arg < args.size() ) n_refln = clipper::String(args[arg]).i(); } else if ( args[arg] == "-num-params" ) { if ( ++arg < args.size() ) n_param = clipper::String(args[arg]).i(); } else if ( args[arg] == "-no-bulk" ) { bulk = false; } else if ( args[arg] == "-verbose" ) { if ( ++arg < args.size() ) verbose = clipper::String(args[arg]).i(); } else { std::cout << "Unrecognized:\t" << args[arg] << "\n"; args.clear(); } } if ( args.size() <= 1 ) { std::cout << "Usage: csfcalc\n\t-pdbin \n\t-mtzin \n\t-colin-fo \n\t-colin-free \n\t-mtzout \n\t-colout \n\t-free-flag \n\t-num-reflns \n\t-num-params \n\t-no-bulk\nStructure factor calculation with bulk solvent correction.\n"; exit(1); } // make data objects clipper::CCP4MTZfile mtzin, mtzout; clipper::MTZcrystal cxtl; clipper::HKL_info hkls; double bulkfrc, bulkscl; typedef clipper::HKL_data_base::HKL_reference_index HRI; // open file mtzin.open_read( ipfile ); mtzin.import_hkl_info( hkls ); mtzin.import_crystal( cxtl, ipcolfo ); clipper::HKL_data fo( hkls, cxtl ); clipper::HKL_data free( hkls, cxtl ); mtzin.import_hkl_data( fo, ipcolfo ); if ( ipcolfree != "NONE" ) mtzin.import_hkl_data( free, ipcolfree ); if ( opcol[0] != '/' ) opcol = mtzin.assigned_paths()[0].notail()+"/"+opcol; mtzin.close_read(); // atomic model clipper::MMDBManager mmdb; mmdb.SetFlag( MMDBF_AutoSerials | MMDBF_IgnoreDuplSeqNum ); mmdb.ReadPDBASCII( (char*)ippdb.c_str() ); // get a list of all the atoms clipper::mmdb::PPCAtom psel; int hndl, nsel; hndl = mmdb.NewSelection(); mmdb.SelectAtoms( hndl, 0, 0, SKEY_NEW ); mmdb.GetSelIndex( hndl, psel, nsel ); clipper::MMDBAtom_list atoms( psel, nsel ); mmdb.DeleteSelection( hndl ); // calculate structure factors clipper::HKL_data fc( hkls, cxtl ); if ( bulk ) { clipper::SFcalc_obs_bulk sfcb; sfcb( fc, fo, atoms ); bulkfrc = sfcb.bulk_frac(); bulkscl = sfcb.bulk_scale(); } else { clipper::SFcalc_aniso_fft sfc; sfc( fc, atoms ); bulkfrc = bulkscl = 0.0; } // now do sigmaa calc clipper::HKL_data fb( hkls, cxtl ), fd( hkls, cxtl ); clipper::HKL_data phiw( hkls, cxtl ); clipper::HKL_data flag( hkls, cxtl ); for ( HRI ih = flag.first(); !ih.last(); ih.next() ) if ( !fo[ih].missing() && (free[ih].missing()||free[ih].flag()==freeflag) ) flag[ih].flag() = clipper::SFweight_spline::BOTH; else flag[ih].flag() = clipper::SFweight_spline::NONE; // do sigmaa calc clipper::SFweight_spline sfw( n_refln, n_param ); bool fl = sfw( fb, fd, phiw, fo, fc, flag ); // expand to p1 and calc map coeffs clipper::HKL_info hkls1( clipper::Spacegroup::p1(), hkls.cell(), hkls.resolution(), true ); clipper::HKL_data fd1( hkls1, cxtl ); clipper::HKL_data fdu( hkls1, cxtl ); clipper::HKL_data fdv( hkls1, cxtl ); clipper::HKL_data fdw( hkls1, cxtl ); clipper::HKL_data fduu( hkls1, cxtl ); clipper::HKL_data fdvv( hkls1, cxtl ); clipper::HKL_data fdww( hkls1, cxtl ); clipper::HKL_data fduv( hkls1, cxtl ); clipper::HKL_data fdvw( hkls1, cxtl ); clipper::HKL_data fdwu( hkls1, cxtl ); for ( HRI ih = fd1.first(); !ih.last(); ih.next() ) { clipper::HKL hkl = ih.hkl(); std::complex c = std::complex( fd[hkl] ); float h = clipper::Util::twopi() * hkl.h(); float k = clipper::Util::twopi() * hkl.k(); float l = clipper::Util::twopi() * hkl.l(); fd1[ih] = clipper::data32::F_phi( c ); fdu[ih] = clipper::data32::F_phi( c * std::complex( 0.0, h ) ); fdv[ih] = clipper::data32::F_phi( c * std::complex( 0.0, k ) ); fdw[ih] = clipper::data32::F_phi( c * std::complex( 0.0, l ) ); fduu[ih] = clipper::data32::F_phi( c * float( h * h ) ); fdvv[ih] = clipper::data32::F_phi( c * float( k * k ) ); fdww[ih] = clipper::data32::F_phi( c * float( l * l ) ); fduv[ih] = clipper::data32::F_phi( c * float( h * k ) ); fdvw[ih] = clipper::data32::F_phi( c * float( k * l ) ); fdwu[ih] = clipper::data32::F_phi( c * float( l * h ) ); } // calc maps clipper::Grid_sampling grid( hkls1.spacegroup(), cxtl, hkls1.resolution(), 2.5 ); clipper::Xmap xmap1( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapu( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapv( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapw( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapuu( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapvv( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapww( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapuv( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapvw( hkls1.spacegroup(), cxtl, grid ); clipper::Xmap xmapwu( hkls1.spacegroup(), cxtl, grid ); xmap1.fft_from( fd1 ); xmapu.fft_from( fdu ); xmapv.fft_from( fdv ); xmapw.fft_from( fdw ); xmapuu.fft_from( fduu ); xmapvv.fft_from( fdvv ); xmapww.fft_from( fdww ); xmapuv.fft_from( fduv ); xmapvw.fft_from( fdvw ); xmapwu.fft_from( fdwu ); // write difference map clipper::CCP4MAPfile mapout; mapout.open_write( "reftest.map" ); mapout.export_xmap( xmap1 ); mapout.close_write(); // now loop over atoms and calculate parameter gradients and curvatures const double radius = 4.5; clipper::Grid_range gd( xmap1.cell(), xmap1.grid_sampling(), radius ); clipper::Coord_grid g0, g1; std::vector params; params.push_back( clipper::AtomShapeFn::X ); params.push_back( clipper::AtomShapeFn::Y ); params.push_back( clipper::AtomShapeFn::Z ); params.push_back( clipper::AtomShapeFn::Occ ); params.push_back( clipper::AtomShapeFn::Uiso ); std::vector func( atoms.size() ); std::vector > grad( atoms.size() ); std::vector > curv( atoms.size() ); std::vector > grad1( atoms.size() ); std::vector > curv1( atoms.size() ); double f, rho; std::vector g(5); clipper::Matrix c(5,5); clipper::Xmap::Map_reference_coord i0, iu, iv, iw; for ( int a = 0; a < atoms.size(); a++ ) { func[a] = 0.0; grad[a].resize( 5, 0.0 ); curv[a].resize( 5, 5, 0.0 ); grad1[a].resize( 5, 0.0 ); curv1[a].resize( 5, 5, 0.0 ); clipper::Grad_frac gf( 0.0, 0.0, 0.0 ); clipper::Grad_orth go( 0.0, 0.0, 0.0 ); clipper::Curv_frac cf( clipper::Mat33( 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ) ); clipper::Curv_orth co( clipper::Mat33( 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ) ); clipper::AtomShapeFn sf( atoms[a].coord_orth(), atoms[a].element(), atoms[a].u_iso(), atoms[a].occupancy() ); sf.agarwal_params() = params; g0 = xmap1.coord_map( atoms[a].coord_orth() ).coord_grid() + gd.min(); g1 = xmap1.coord_map( atoms[a].coord_orth() ).coord_grid() + gd.max(); i0 = clipper::Xmap::Map_reference_coord( xmap1, g0 ); for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) if ( (iw.coord_orth()-atoms[a].coord_orth()).lengthsq() < radius*radius ) { rho = xmap1[iw]; sf.rho_curv( iw.coord_orth(), f, g, c ); func[a] += f * rho; for ( int i = 0; i < 5; i++ ) grad[a][i] += g[i] * rho; for ( int i = 0; i < 5; i++ ) for ( int j = 0; j < 5; j++ ) curv[a](i,j) += c(i,j) * rho; gf[0] += f * xmapu[iw]; gf[1] += f * xmapv[iw]; gf[2] += f * xmapw[iw]; cf(0,0) += f * xmapuu[iw]; cf(1,1) += f * xmapvv[iw]; cf(2,2) += f * xmapww[iw]; cf(0,1) += f * xmapuv[iw]; cf(1,2) += f * xmapvw[iw]; cf(2,0) += f * xmapwu[iw]; } cf(1,0) = cf(0,1); cf(2,1) = cf(1,2); cf(0,2) = cf(2,0); go = gf.grad_orth( cxtl ); co = cf.curv_orth( cxtl ); for ( int i = 0; i < 3; i++ ) grad1[a][i] = -go[i]; for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) curv1[a](i,j) = -co(i,j); } for ( int a = 0; a < atoms.size(); a++ ) { std::vector gxyz(3), gxyz1(3); clipper::Matrix cxyz(3,3), cxyz1(3,3); for ( int i = 0; i < 3; i++ ) gxyz[i] = grad[a][i]; for ( int i = 0; i < 3; i++ ) gxyz1[i] = grad1[a][i]; for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) cxyz(i,j) = curv[a](i,j); for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) cxyz1(i,j) = curv1[a](i,j); std::cout << "grad " << a << " [" << atoms[a].element() << "]\t" << gxyz[0] << " \t" << gxyz[1] << " \t" << gxyz[2] << "\n"; std::cout << "grad " << a << " [" << atoms[a].element() << "]\t" << gxyz1[0] << " \t" << gxyz1[1] << " \t" << gxyz1[2] << "\n"; std::cout << "curv " << a << " [" << atoms[a].element() << "]\t" << cxyz(0,0) << " \t" << cxyz(1,1) << " \t" << cxyz(2,2) << "\n"; std::cout << "curv " << a << " [" << atoms[a].element() << "]\t" << cxyz1(0,0) << " \t" << cxyz1(1,1) << " \t" << cxyz1(2,2) << "\n"; std::cout << "curv " << a << " [" << atoms[a].element() << "]\t" << cxyz(0,1) << " \t" << cxyz(1,2) << " \t" << cxyz(2,0) << "\n"; std::cout << "curv " << a << " [" << atoms[a].element() << "]\t" << cxyz1(0,1) << " \t" << cxyz1(1,2) << " \t" << cxyz1(2,0) << "\n"; } /* // now calculate shifts to parameters for ( int a = 0; a < atoms.size(); a++ ) { // not all cross terms available, so calc xyz and U shifts independently std::vector gxyz(3), sxyz(3); clipper::Matrix cxyz(3,3); for ( int i = 0; i < 3; i++ ) gxyz[i] = grad[a][i]; for ( int i = 0; i < 3; i++ ) for ( int j = 0; j < 3; j++ ) cxyz(i,j) = curv[a](i,j); sxyz = cxyz.solve(gxyz); double gu = grad[a][4]; double cu = curv[a](4,4); double su = gu/cu; std::cout << "grad " << a << " [" << atoms[a].element() << "]\t" << gxyz[0] << " \t" << gxyz[1] << " \t" << gxyz[2] << " \t" << gu << "\n"; std::cout << "Atom " << a << " [" << atoms[a].element() << "]\t" << sxyz[0] << " \t" << sxyz[1] << " \t" << sxyz[2] << " \t" << su << "\n"; } */ } clipper/examples/rfltest.cpp000644 000765 000000 00000020535 12057357010 016413 0ustar00ccbwheel000000 000000 #include #include #include #include #define T(X) (fmod(Util::rad2d(X)+72000.0,360.0)) using namespace clipper; using namespace clipper::data32; int main() { int sg_num,i,n; std::cout << "Enter spacegroup: "; std::cin >> sg_num; CSpacegroup cspgr("spgr",Spacegroup(Spgr_descr(sg_num))); CCell ccell(cspgr,"cell",Cell(Cell_descr(100.0,100.0,100.0,Util::pi()/2.0,Util::pi()/2.0,Util::pi()/2.0))); CCell ccell2(cspgr,"cell2",Cell(Cell_descr(99.0,99.0,99.0,Util::pi()/2.0,Util::pi()/2.0,Util::pi()/2.0))); cspgr.Spacegroup::debug(); ccell.Cell::debug(); CHKL_info chkl(ccell,"hkl"); chkl.init( cspgr, ccell, Resolution(19.99) ); chkl.generate_hkl_list(); chkl.spacegroup().debug(); CHKL_data cfphi(chkl, "myfphi"); CHKL_data cfphi2(chkl, "myfphi2"); CHKL_data cfsig(chkl, "myfsig"); cspgr.Container::debug(); std::cout << dynamic_cast(chkl.find_path_ptr("myfphi"))->type() << "\n"; std::cout << dynamic_cast(chkl.find_path_ptr("myfsig"))->type() << "\n"; F_sigF dat1; F_phi dat2; dat1.f()=dat1.sigf()=0.0f; dat2.f()=dat2.phi()=0.0f; n = chkl.spacegroup().num_symops(); std::cout << n << " "; n = Util::min( n-1, 1 ); std::cout << n << "\n"; for (i=0; i(cfphi[i]) ); Grid_range mgrid( Coord_grid(-1,-1,-1), Coord_grid(1,1,1) ); for ( Coord_grid c = mgrid.min(); !c.last(mgrid); c.next(mgrid) ) fftmaps1.require_real_data(c.unit(cgrid)); fftmaps1.fft_h_to_x(1.0/ccell.volume()); for ( Coord_grid c = mgrid.min(); !c.last(mgrid); c.next(mgrid) ) std::cout << c.format() << "\t" << fftmaps1.real_data(c.unit(cgrid)) << "\t" << fftmap.get_real_data(c) << "\n"; fftmapp1.reset(); for ( Coord_grid c = mgrid.min(); !c.last(mgrid); c.next(mgrid) ) fftmapp1.real_data(c.unit(cgrid)) = fftmaps1.real_data(c.unit(cgrid)); for ( Coord_grid c = mgrid.min(); !c.last(mgrid); c.next(mgrid) ) fftmaps2.real_data(c.unit(cgrid)) = fftmaps1.real_data(c.unit(cgrid)); for (i=0; i xmap( cspgr, ccell, cgrid ); xmap.fft_from( cfphi ); std::cout << "done fft\n"; xmap.fft_to ( cfphi2 ); // for (i=0; i0.0001; x/=3.1 ) std::cout << x << " " << Util::sim_deriv(x) << " " << Util::sim(x) << " " << Util::sim_integ(x) << " " << Util::sim_deriv(-x) << " " << Util::sim(-x) << " " << Util::sim_integ(-x) << "\n"; CHKL_data cphifom(chkl, "myphifom"); CHKL_data cabcd(chkl, "myABCD"); CHKL_data cphifom2(chkl, "myphifom2"); Phi_fom phifom; for (i=0; i q(ih.hkl_class()); q.set_phi_fom( cphifom2[ih] ); q.get_abcd( cabcd[ih] ); q.set_abcd( cabcd[ih] ); q.get_phi_fom( cphifom2[ih] ); } for (i=0; i lim.h() || abs(ik) > lim.k() || abs(il) > lim.l() ) ) std::cout << "Err " << lim.format() << " " << hkl.format() << "\n"; } } /* // Compare reciprocal cell conventions: clipper::Cell cell( clipper::Cell_descr( 20.0, 24.0, 18.0, 60.0, 70.0, 80.0 ) ); // Orthogonalisation matrix (A**-1) // Reciprocal cell double as = cell.a_star(); double bs = cell.b_star(); double cs = cell.c_star(); double cas = cos(cell.alpha_star()); double cbs = cos(cell.beta_star() ); double cgs = cos(cell.gamma_star()); double sas = sin(cell.alpha_star()); double sbs = sin(cell.beta_star() ); double sgs = sin(cell.gamma_star()); double cc = cell.c(); double ca = cos(cell.alpha()); Mat33<> bmat = Mat33<>(as, bs*cgs, cs*cbs, 0., bs*sgs, -cs*sbs*ca, 0., 0., 1.0/cc); std::cout << cell.matrix_frac().format() << "\n"; std::cout << bmat.format() << "\n"; for ( int ih = 0; ih <= 5; ih++ ) for ( int ik = 0; ik <= 5; ik++ ) for ( int il = 0; il <= 5; il++ ) { HKL hkl(ih,ik,il); std::cout << hkl.format() << "\n"; Vec3<> v1 = cell.matrix_frac().transpose()*hkl.coord_reci_frac(); Vec3<> v2 = bmat*hkl.coord_reci_frac(); std::cout << v1.format() << "\t" << v1*v1 << "\n"; std::cout << v2.format() << "\t" << v2*v2 << "\n"; std::cout << hkl.invresolsq(cell) << "\n"; } */ } clipper/examples/sftest.cpp000644 000765 000000 00000035354 12506727731 016257 0ustar00ccbwheel000000 000000 // Clipper structure factor calculation demo /* (C) 2002 Kevin Cowtan */ // This is more of a demo application than a serious version #include #include #include #include #include #include using namespace clipper; void sfcalc( HKL_data >& fphidata, const Atom_list& atoms ) { // prepare target map const HKL_info& hkls = fphidata.base_hkl_info(); const Grid_sampling grid( hkls.spacegroup(), hkls.cell(), hkls.resolution() ); Xmap xmap( hkls.spacegroup(), hkls.cell(), grid ); // work out how big a box we need to calc density over for each atom Grid_range gd( hkls.cell(), grid, 3.0 ); Xmap::Map_reference_coord i0, iu, iv, iw; // loop over atoms for ( int i = 0; i < atoms.size(); i++ ) if ( !atoms[i].is_null() ) { AtomShapeFn sf( atoms[i] ); // get atom shape fn Coord_frac uvw = atoms[i].coord_orth().coord_frac( hkls.cell() ); Coord_grid g0 = uvw.coord_grid( grid ) + gd.min(); Coord_grid g1 = uvw.coord_grid( grid ) + gd.max(); i0 = Xmap::Map_reference_coord( xmap, g0 ); // sum all map contributions from this atoms for ( iu = i0; iu.coord().u() <= g1.u(); iu.next_u() ) for ( iv = iu; iv.coord().v() <= g1.v(); iv.next_v() ) for ( iw = iv; iw.coord().w() <= g1.w(); iw.next_w() ) xmap[iw] += sf.rho( iw.coord_orth() ); } // now correct for multiplicity of points on special positions for ( Xmap::Map_reference_index ix = xmap.first(); !ix.last(); ix.next() ) xmap[ix] *= xmap.multiplicity( ix.coord() ); // calc structure factors from map by fft xmap.fft_to( fphidata ); } int main( int argc, char** argv ) { // make all the data objects clipper::CSpacegroup spgr( "base spgr" ); clipper::CCell cell( spgr, "base cell" ); clipper::CResolution reso( cell, "base reso", clipper::Resolution(3.0) ); clipper::CHKL_info hkls( reso, "hkls", true ); clipper::CHKL_data fphi1( hkls ); clipper::CHKL_data fphi2( hkls ); clipper::CHKL_data fphi3( hkls ); clipper::CHKL_data fphi4( hkls ); clipper::CHKL_data fphi5( hkls ); clipper::CHKL_data fphi6( hkls ); clipper::CGrid_sampling grid( reso ); clipper::CXmap xmap( grid ); // atomic model clipper::MMDBManager mmdb; mmdb.ReadPDBASCII( argv[1] ); //mmdb.write_file( "out.cif", 1 ); // get info from mmdb spgr.init( mmdb.spacegroup() ); cell.init( mmdb.cell() ); // make a second mmdb as a test clipper::MMDBManager mmdb2; mmdb2.set_spacegroup( spgr ); mmdb2.set_cell( cell ); mmdb2.cell().debug(); mmdb2.spacegroup().debug(); // calc Z's { clipper::AtomSF sf( "C", 0.25 ); clipper::HKL_info::HKL_reference_index ih; for ( ih = hkls.first(); !ih.last(); ih.next() ) if (ih.index()%100000 == 0) { std::cout << ih.hkl().format() << " " << sf.f_iso(ih.hkl().coord_reci_orth(cell).invresolsq()) << " " << sf.f_aniso(ih.hkl().coord_reci_orth(cell)) << " " << ih.hkl().coord_reci_orth(cell).invresolsq() << " " << sf.f_iso(ih.hkl().coord_reci_orth(cell).invresolsq()) / sf.f_aniso(ih.hkl().coord_reci_orth(cell)) << "\n"; } } // debug info spgr.clipper::Container::debug(); spgr.clipper::Spacegroup::debug(); cell.clipper::Cell::debug(); hkls.clipper::HKL_info::debug(); // get a list of all the atoms //clipper::DBAtom_selection atoms = mmdb.select_atoms_serial( 0, 0 ); clipper::mmdb::PPCAtom psel; int hndl, nsel; hndl = mmdb.NewSelection(); mmdb.SelectAtoms( hndl, 0, 0, ::mmdb::SKEY_NEW ); mmdb.GetSelIndex( hndl, psel, nsel ); clipper::MMDBAtom_list atoms( psel, nsel ); mmdb.DeleteSelection( hndl ); clipper::SFcalc_iso_sum( fphi1, atoms ); clipper::SFcalc_iso_fft( fphi2, atoms, 2.5, 2.0, 0.25 ); clipper::SFcalc_aniso_sum( fphi3, atoms ); clipper::SFcalc_aniso_fft( fphi4, atoms, 2.5, 2.0, 0.25 ); /* sfcalc( fphi5, atoms ); for ( HKL_info::HKL_reference_index ih = hkls.first(); !ih.last(); ih.next() ) { std::cout << ih.hkl().format() << " " << fphi4[ih].f() << " " << fphi3[ih].f() << "\n"; std::cout << " " << clipper::Util::rad2d(fphi4[ih].phi()) << " " << clipper::Util::rad2d(fphi3[ih].phi()) << "\n"; } */ /* clipper::CCP4MAPfile mapout; mapout.open_write( "out.map" ); mapout.export_xmap( xmap ); mapout.close_write(); clipper::CCP4MTZfile mtzout; mtzout.open_write( "out.mtz" ); mtzout.export_hkl_info( hkls ); mtzout.export_hkl_data( fphi1, clipper::MTZdataset("dset",1.0), clipper::MTZcrystal("xtal","proj",cell), "[FC1 PHIC1]" ); mtzout.export_hkl_data( fphi2, clipper::MTZdataset("dset",1.0), clipper::MTZcrystal("xtal","proj",cell), "[FC2 PHIC2]" ); mtzout.export_hkl_data( fphi3, clipper::MTZdataset("dset",1.0), clipper::MTZcrystal("xtal","proj",cell), "[FC3 PHIC3]" ); mtzout.export_hkl_data( fphi4, clipper::MTZdataset("dset",1.0), clipper::MTZcrystal("xtal","proj",cell), "[FC4 PHIC4]" ); mtzout.close_write(); */ clipper::HKL_info::HKL_reference_index ih; clipper::HKL_data esigdata( hkls ); clipper::AtomSF sf( atoms[0].element(), 0.0 ); for ( ih = hkls.first(); !ih.last(); ih.next() ) { esigdata[ih].E() = fphi3[ih].f() / sf.f_iso( ih.invresolsq() ); esigdata[ih].sigE() = 1.0; } std::vector p( 7, 0.0 ); clipper::BasisFn_aniso_gaussian basisfn; clipper::TargetFn_meanEnth targetfn( esigdata, 2.0 ); clipper::ResolutionFn_nonlinear rfn( hkls, basisfn, targetfn, p ); std::cout << basisfn.scale( rfn.params() ) << "\n" << basisfn.u_aniso_orth( rfn.params() ).format() << "\n"; // check the answers for ( ih = hkls.first(); !ih.last(); ih.next() ) { std::cout << ih.hkl().format() << " " << fphi1[ih].f() << " " << fphi2[ih].f() << " " << fphi3[ih].f() << " " << fphi4[ih].f() << "\n"; std::cout << " " << clipper::Util::rad2d(fphi1[ih].phi()) << " " << clipper::Util::rad2d(fphi2[ih].phi()) << " " << clipper::Util::rad2d(fphi3[ih].phi()) << " " << clipper::Util::rad2d(fphi4[ih].phi()) << "\n"; } // now test ed calc clipper::Grid_sampling gsam( spgr, cell, reso, 2.0 ); clipper::Grid_range gmap( clipper::Coord_grid( 1, 2, 3 ), clipper::Coord_grid( 9, 8, 7 ) ); clipper::Xmap exmap( spgr, cell, gsam ); clipper::NXmap enxmap( cell, gsam, gmap ); clipper::EDcalc_iso ediso; clipper::EDcalc_aniso edaniso; ediso( enxmap, atoms ); ediso( exmap, atoms ); exmap.fft_to( fphi5 ); edaniso( exmap, atoms ); exmap.fft_to( fphi6 ); for ( ih = hkls.first(); !ih.last(); ih.next() ) if ( std::abs(std::complex(fphi5[ih]) - std::complex(fphi2[ih]) ) > 5.0 ) std::cout << "err" << ih.hkl().format() << " " << fphi5[ih].f() << " " << fphi2[ih].f() << " " << fphi6[ih].f() << " " << fphi4[ih].f() << "\n"; clipper::CCP4MAPfile iomap; iomap.open_write( "map.map" ); iomap.export_xmap( exmap ); iomap.close_write(); clipper::EDcalc_mask edmask; edmask( exmap, atoms ); iomap.open_write( "mask.map" ); iomap.export_xmap( exmap ); iomap.close_write(); /* for ( int i = 0; i < atoms.size(); i++ ) if ( atoms[i].is_atom() ) std::cout << atoms[i].u_aniso_orth().format() << "\n" << atoms[i].u_aniso_orth().sqrt().format() << "\n" << (atoms[i].u_aniso_orth().sqrt()*atoms[i].u_aniso_orth().sqrt()).format() << "\n\n" ; */ // now test some selections /* clipper::DBAtom_selection s1 = mmdb.select_atoms( "16-17" ); clipper::DBAtom_selection s2 = mmdb.select_atoms( "15-20/CA[C]" ); clipper::DBAtom_selection s3 = s1 & s2; clipper::DBAtom_selection s4 = s1 | s2; clipper::DBAtom_selection s5 = s1 ^ s2; for ( int i = 0; i < s3.size(); i++ ) std::cout << i << " " << s3[i].residue().seqnum() << "\t" << s3[i].type() << "\n"; for ( int i = 0; i < s4.size(); i++ ) std::cout << i << " " << s4[i].residue().seqnum() << "\t" << s4[i].type() << "\n"; for ( int i = 0; i < s5.size(); i++ ) std::cout << i << " " << s5[i].residue().seqnum() << "\t" << s5[i].type() << "\n"; */ // test AtomSF objects and gradients clipper::Coord_orth co( 1.0, 2.0, 3.0 ); clipper::AtomSF sf1( "N", 0.25, 1.0 ); clipper::AtomShapeFn sf2( co, "N", 0.25, 1.0 ); clipper::AtomShapeFn sfx( co+clipper::Coord_orth(0.001,0.0,0.0), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfy( co+clipper::Coord_orth(0.0,0.001,0.0), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfz( co+clipper::Coord_orth(0.0,0.0,0.001), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfo( co, "N", 0.25, 1.001 ); clipper::AtomShapeFn sfu( co, "N", 0.251, 1.0 ); clipper::AtomShapeFn sfx2( co+clipper::Coord_orth(0.002,0.0,0.0), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfy2( co+clipper::Coord_orth(0.0,0.002,0.0), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfz2( co+clipper::Coord_orth(0.0,0.0,0.002), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfo2( co, "N", 0.25, 1.002 ); clipper::AtomShapeFn sfu2( co, "N", 0.252, 1.0 ); clipper::AtomShapeFn sfxy( co+clipper::Coord_orth(0.001,0.001,0.0), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfyz( co+clipper::Coord_orth(0.0,0.001,0.001), "N", 0.25, 1.0 ); clipper::AtomShapeFn sfzx( co+clipper::Coord_orth(0.001,0.0,0.001), "N", 0.25, 1.0 ); std::vector params; params.push_back( clipper::AtomShapeFn::X ); params.push_back( clipper::AtomShapeFn::Y ); params.push_back( clipper::AtomShapeFn::Z ); params.push_back( clipper::AtomShapeFn::Occ ); params.push_back( clipper::AtomShapeFn::Uiso ); sf2.agarwal_params() = params; for ( int i = 0; i < 50; i++ ) { clipper::Coord_orth c1 = co + clipper::Coord_orth( 0.1*double(i), 0.0, 0.0 ); clipper::Coord_orth c2 = co + clipper::Coord_orth( 0.0, 0.07*double(i), 0.1*double(i) ); std::cout << sf1.rho_iso( (c1-co).lengthsq() ) << "\t" << sf2.rho( c1 ) << "\t-\t" << sf1.rho_iso( (c2-co).lengthsq() ) << "\t" << sf2.rho( c2 ) << "\n"; std::cout << sf1.f_iso( 0.01*double(i) ) << "\t" << sf2.f( 0.01*double(i) ) << "\n"; double f; std::vector g(6); Matrix c(6,6); sf2.rho_curv( c2, f, g, c ); std::cout << "G> " << (sfx.rho(c2)-sf2.rho(c2))/0.001 << ":" << g[0] << "\t" << (sfy.rho(c2)-sf2.rho(c2))/0.001 << ":" << g[1] << "\t" << (sfz.rho(c2)-sf2.rho(c2))/0.001 << ":" << g[2] << "\t" << (sfo.rho(c2)-sf2.rho(c2))/0.001 << ":" << g[3] << "\t" << (sfu.rho(c2)-sf2.rho(c2))/0.001 << ":" << g[4] << "\n"; std::cout << "C> " << (sfx2.rho(c2)-2*sfx.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(0,0) << "\t" << (sfy2.rho(c2)-2*sfy.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(1,1) << "\t" << (sfz2.rho(c2)-2*sfz.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(2,2) << "\t" << (sfo2.rho(c2)-2*sfo.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(3,3) << "\t" << (sfu2.rho(c2)-2*sfu.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(4,4) << "\n"; std::cout << "c> " << (sfxy.rho(c2)-sfx.rho(c2)-sfy.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(0,1) << "\t" << (sfyz.rho(c2)-sfy.rho(c2)-sfz.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(1,2) << "\t" << (sfzx.rho(c2)-sfz.rho(c2)-sfx.rho(c2)+sf2.rho(c2))/0.000001 << ":" << c(2,0) << "\n"; } std::cout << "----------------------------------------\n"; clipper::U_aniso_orth uani( 0.25, 0.3, 0.35, 0.1, 0.05, 0.0 ); clipper::AtomSF sf3( "N", uani, 1.0 ); clipper::AtomShapeFn sf4( co, "N", uani, 1.0 ); for ( double x = -1.0; x <= 1.0; x+= 0.333333 ) for ( double y = -1.0; y <= 1.0; y+= 0.333333 ) for ( double z = -1.0; z <= 1.0; z+= 0.333333 ) { clipper::Coord_orth c(x,y,z); clipper::Coord_reci_orth r(x,y,z); std::cout << c.format() << sf3.rho_aniso(c) << "\t" << sf4.rho(co+c) << "\t" << sf3.f_aniso(r) << "\t" << sf4.f(r) << "\n"; } std::cout << "----------------------------------------\n"; // now test ordinal functions std::vector resols; for ( ih = hkls.first(); !ih.last(); ih.next() ) resols.push_back( ih.invresolsq() ); clipper::Generic_ordinal ordinal; ordinal.init(resols); clipper::Generic_ordinal ordinv = ordinal; ordinv.invert(); clipper::Resolution_ordinal resord; resord.init(hkls,1.0); std::sort( resols.begin(), resols.end() ); for ( int i = 0; i < resols.size(); i++ ) std::cout << i << " " << resols[i] << " " << ordinal.ordinal(resols[i]) << " " << resord.ordinal(resols[i]) << " " << ordinv.ordinal(ordinal.ordinal(resols[i])) << "\n"; std::cout << "----------------------------------------\n"; // now test the Ramachandran plot class clipper::Ramachandran rama; std::cout << "\nNonGlyPro\n"; rama.init( clipper::Ramachandran::NonGlyPro ); for ( int psi = 180; psi >= -180; psi -= 10 ) { std::cout << clipper::String(psi,4) << " " ; for ( int phi = -180; phi <= 180; phi += 10 ) { if ( rama.favored( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "#"; else if ( rama.allowed( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "+"; else std::cout << "-"; } std::cout << "\n"; } std::cout << "\nPro\n"; rama.init( clipper::Ramachandran::Pro ); for ( int psi = 180; psi >= -180; psi -= 10 ) { std::cout << clipper::String(psi,4) << " " ; for ( int phi = -180; phi <= 180; phi += 10 ) { if ( rama.favored( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "#"; else if ( rama.allowed( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "+"; else std::cout << "-"; } std::cout << "\n"; } std::cout << "\nGly\n"; rama.init( clipper::Ramachandran::Gly ); for ( int psi = 180; psi >= -180; psi -= 10 ) { std::cout << clipper::String(psi,4) << " " ; for ( int phi = -180; phi <= 180; phi += 10 ) { if ( rama.favored( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "#"; else if ( rama.allowed( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "+"; else std::cout << "-"; } std::cout << "\n"; } std::cout << "\nAll\n"; rama.init( clipper::Ramachandran::All ); for ( int psi = 180; psi >= -180; psi -= 10 ) { std::cout << clipper::String(psi,4) << " " ; for ( int phi = -180; phi <= 180; phi += 10 ) { if ( rama.favored( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "#"; else if ( rama.allowed( clipper::Util::d2rad(phi), clipper::Util::d2rad(psi) ) ) std::cout << "+"; else std::cout << "-"; } std::cout << "\n"; } } clipper/examples/sgtest.cpp000644 000765 000000 00000023575 11766652736 016273 0ustar00ccbwheel000000 000000 #include //#include using namespace clipper; int main() { const char* hallsymbols[] = { // the 530 tabulated settings "P 1", "-P 1", "P 2y", "P 2", "P 2x", "P 2yb", "P 2c", "P 2xa", "C 2y", "A 2y", "I 2y", "A 2", "B 2", "I 2", "B 2x", "C 2x", "I 2x", "P -2y", "P -2", "P -2x", "P -2yc", "P -2yac", "P -2ya", "P -2a", "P -2ab", "P -2b", "P -2xb", "P -2xbc", "P -2xc", "C -2y", "A -2y", "I -2y", "A -2", "B -2", "I -2", "B -2x", "C -2x", "I -2x", "C -2yc", "A -2yac", "I -2ya", "A -2ya", "C -2ybc", "I -2yc", "A -2a", "B -2bc", "I -2b", "B -2b", "A -2ac", "I -2a", "B -2xb", "C -2xbc", "I -2xc", "C -2xc", "B -2xbc", "I -2xb", "-P 2y", "-P 2", "-P 2x", "-P 2yb", "-P 2c", "-P 2xa", "-C 2y", "-A 2y", "-I 2y", "-A 2", "-B 2", "-I 2", "-B 2x", "-C 2x", "-I 2x", "-P 2yc", "-P 2yac", "-P 2ya", "-P 2a", "-P 2ab", "-P 2b", "-P 2xb", "-P 2xbc", "-P 2xc", "-P 2ybc", "-P 2yn", "-P 2yab", "-P 2ac", "-P 2n", "-P 2bc", "-P 2xab", "-P 2xn", "-P 2xac", "-C 2yc", "-A 2yac", "-I 2ya", "-A 2ya", "-C 2ybc", "-I 2yc", "-A 2a", "-B 2bc", "-I 2b", "-B 2b", "-A 2ac", "-I 2a", "-B 2xb", "-C 2xbc", "-I 2xc", "-C 2xc", "-B 2xbc", "-I 2xb", "P 2 2", "P 2c 2", "P 2a 2a", "P 2 2b", "P 2 2ab", "P 2bc 2", "P 2ac 2ac", "P 2ac 2ab", "C 2c 2", "A 2a 2a", "B 2 2b", "C 2 2", "A 2 2", "B 2 2", "F 2 2", "I 2 2", "I 2b 2c", "P 2 -2", "P -2 2", "P -2 -2", "P 2c -2", "P 2c -2c", "P -2a 2a", "P -2 2a", "P -2 -2b", "P -2b -2", "P 2 -2c", "P -2a 2", "P -2b -2b", "P 2 -2a", "P 2 -2b", "P -2b 2", "P -2c 2", "P -2c -2c", "P -2a -2a", "P 2c -2ac", "P 2c -2b", "P -2b 2a", "P -2ac 2a", "P -2bc -2c", "P -2a -2ab", "P 2 -2bc", "P 2 -2ac", "P -2ac 2", "P -2ab 2", "P -2ab -2ab", "P -2bc -2bc", "P 2ac -2", "P 2bc -2bc", "P -2ab 2ab", "P -2 2ac", "P -2 -2bc", "P -2ab -2", "P 2 -2ab", "P -2bc 2", "P -2ac -2ac", "P 2c -2n", "P 2c -2ab", "P -2bc 2a", "P -2n 2a", "P -2n -2ac", "P -2ac -2n", "P 2 -2n", "P -2n 2", "P -2n -2n", "C 2 -2", "A -2 2", "B -2 -2", "C 2c -2", "C 2c -2c", "A -2a 2a", "A -2 2a", "B -2 -2b", "B -2b -2", "C 2 -2c", "A -2a 2", "B -2b -2b", "A 2 -2", "B 2 -2", "B -2 2", "C -2 2", "C -2 -2", "A -2 -2", "A 2 -2c", "B 2 -2c", "B -2c 2", "C -2b 2", "C -2b -2b", "A -2c -2c", "A 2 -2a", "B 2 -2b", "B -2b 2", "C -2c 2", "C -2c -2c", "A -2a -2a", "A 2 -2ac", "B 2 -2bc", "B -2bc 2", "C -2bc 2", "C -2bc -2bc", "A -2ac -2ac", "F 2 -2", "F -2 2", "F -2 -2", "F 2 -2d", "F -2d 2", "F -2d -2d", "I 2 -2", "I -2 2", "I -2 -2", "I 2 -2c", "I -2a 2", "I -2b -2b", "I 2 -2a", "I 2 -2b", "I -2b 2", "I -2c 2", "I -2c -2c", "I -2a -2a", "-P 2 2", "P 2 2 -1n", "-P 2ab 2bc", "-P 2 2c", "-P 2a 2", "-P 2b 2b", "P 2 2 -1ab", "-P 2ab 2b", "P 2 2 -1bc", "-P 2b 2bc", "P 2 2 -1ac", "-P 2a 2c", "-P 2a 2a", "-P 2b 2", "-P 2 2b", "-P 2c 2c", "-P 2c 2", "-P 2 2a", "-P 2a 2bc", "-P 2b 2n", "-P 2n 2b", "-P 2ab 2c", "-P 2ab 2n", "-P 2n 2bc", "-P 2ac 2", "-P 2bc 2bc", "-P 2ab 2ab", "-P 2 2ac", "-P 2 2bc", "-P 2ab 2", "-P 2a 2ac", "-P 2b 2c", "-P 2a 2b", "-P 2ac 2c", "-P 2bc 2b", "-P 2b 2ab", "-P 2 2ab", "-P 2bc 2", "-P 2ac 2ac", "-P 2ab 2ac", "-P 2ac 2bc", "-P 2bc 2ab", "-P 2c 2b", "-P 2c 2ac", "-P 2ac 2a", "-P 2b 2a", "-P 2a 2ab", "-P 2bc 2c", "-P 2 2n", "-P 2n 2", "-P 2n 2n", "P 2 2ab -1ab", "-P 2ab 2a", "P 2bc 2 -1bc", "-P 2c 2bc", "P 2ac 2ac -1ac", "-P 2c 2a", "-P 2n 2ab", "-P 2n 2c", "-P 2a 2n", "-P 2bc 2n", "-P 2ac 2b", "-P 2b 2ac", "-P 2ac 2ab", "-P 2bc 2ac", "-P 2ac 2n", "-P 2bc 2a", "-P 2c 2ab", "-P 2n 2ac", "-P 2n 2a", "-P 2c 2n", "-C 2c 2", "-C 2c 2c", "-A 2a 2a", "-A 2 2a", "-B 2 2b", "-B 2b 2", "-C 2bc 2", "-C 2bc 2bc", "-A 2ac 2ac", "-A 2 2ac", "-B 2 2bc", "-B 2bc 2", "-C 2 2", "-A 2 2", "-B 2 2", "-C 2 2c", "-A 2a 2", "-B 2b 2b", "-C 2b 2", "-C 2b 2b", "-A 2c 2c", "-A 2 2c", "-B 2 2c", "-B 2c 2", "C 2 2 -1bc", "-C 2b 2bc", "C 2 2 -1bc", "-C 2b 2c", "A 2 2 -1ac", "-A 2a 2c", "A 2 2 -1ac", "-A 2ac 2c", "B 2 2 -1bc", "-B 2bc 2b", "B 2 2 -1bc", "-B 2b 2bc", "-F 2 2", "F 2 2 -1d", "-F 2uv 2vw", "-I 2 2", "-I 2 2c", "-I 2a 2", "-I 2b 2b", "-I 2b 2c", "-I 2a 2b", "-I 2b 2", "-I 2a 2a", "-I 2c 2c", "-I 2 2b", "-I 2 2a", "-I 2c 2", "P 4", "P 4w", "P 4c", "P 4cw", "I 4", "I 4bw", "P -4", "I -4", "-P 4", "-P 4c", "P 4ab -1ab", "-P 4a", "P 4n -1n", "-P 4bc", "-I 4", "I 4bw -1bw", "-I 4ad", "P 4 2", "P 4ab 2ab", "P 4w 2c", "P 4abw 2nw", "P 4c 2", "P 4n 2n", "P 4cw 2c", "P 4nw 2abw", "I 4 2", "I 4bw 2bw", "P 4 -2", "P 4 -2ab", "P 4c -2c", "P 4n -2n", "P 4 -2c", "P 4 -2n", "P 4c -2", "P 4c -2ab", "I 4 -2", "I 4 -2c", "I 4bw -2", "I 4bw -2c", "P -4 2", "P -4 2c", "P -4 2ab", "P -4 2n", "P -4 -2", "P -4 -2c", "P -4 -2ab", "P -4 -2n", "I -4 -2", "I -4 -2c", "I -4 2", "I -4 2bw", "-P 4 2", "-P 4 2c", "P 4 2 -1ab", "-P 4a 2b", "P 4 2 -1n", "-P 4a 2bc", "-P 4 2ab", "-P 4 2n", "P 4ab 2ab -1ab", "-P 4a 2a", "P 4ab 2n -1ab", "-P 4a 2ac", "-P 4c 2", "-P 4c 2c", "P 4n 2c -1n", "-P 4ac 2b", "P 4n 2 -1n", "-P 4ac 2bc", "-P 4c 2ab", "-P 4n 2n", "P 4n 2n -1n", "-P 4ac 2a", "P 4n 2ab -1n", "-P 4ac 2ac", "-I 4 2", "-I 4 2c", "I 4bw 2bw -1bw", "-I 4bd 2", "I 4bw 2aw -1bw", "-I 4bd 2c", "P 3", "P 31", "P 32", "R 3", "P 3*", "-P 3", "-R 3", "-P 3*", "P 3 2", "P 3 2\"", "P 31 2c (0 0 1)", "P 31 2\"", "P 32 2c (0 0 -1)", "P 32 2\"", "R 3 2\"", "P 3* 2", "P 3 -2\"", "P 3 -2", "P 3 -2\"c", "P 3 -2c", "R 3 -2\"", "P 3* -2", "R 3 -2\"c", "P 3* -2n", "-P 3 2", "-P 3 2c", "-P 3 2\"", "-P 3 2\"c", "-R 3 2\"", "-P 3* 2", "-R 3 2\"c", "-P 3* 2n", "P 6", "P 61", "P 65", "P 62", "P 64", "P 6c", "P -6", "-P 6", "-P 6c", "P 6 2", "P 61 2 (0 0 -1)", "P 65 2 (0 0 1)", "P 62 2c (0 0 1)", "P 64 2c (0 0 -1)", "P 6c 2c", "P 6 -2", "P 6 -2c", "P 6c -2", "P 6c -2c", "P -6 2", "P -6c 2", "P -6 -2", "P -6c -2c", "-P 6 2", "-P 6 2c", "-P 6c 2", "-P 6c 2c", "P 2 2 3", "F 2 2 3", "I 2 2 3", "P 2ac 2ab 3", "I 2b 2c 3", "-P 2 2 3", "P 2 2 3 -1n", "-P 2ab 2bc 3", "-F 2 2 3", "F 2 2 3 -1d", "-F 2uv 2vw 3", "-I 2 2 3", "-P 2ac 2ab 3", "-I 2b 2c 3", "P 4 2 3", "P 4n 2 3", "F 4 2 3", "F 4d 2 3", "I 4 2 3", "P 4acd 2ab 3", "P 4bd 2ab 3", "I 4bd 2c 3", "P -4 2 3", "F -4 2 3", "I -4 2 3", "P -4n 2 3", "F -4c 2 3", "I -4bd 2c 3", "-P 4 2 3", "P 4 2 3 -1n", "-P 4a 2bc 3", "-P 4n 2 3", "P 4n 2 3 -1n", "-P 4bc 2bc 3", "-F 4 2 3", "-F 4c 2 3", "F 4d 2 3 -1d", "-F 4vw 2vw 3", "F 4d 2 3 -1cd", "-F 4cvw 2vw 3", "-I 4 2 3", "-I 4bd 2c 3", // the 51 pathological point groups "-P 1", "-P 2", "-P 2y", "-P 2x", "-P 2\"", "-P 2y\"", "-P 2x\"", "-P 2'", "-P 2y'", "-P 2x'", "-P 2 2", "-P 2 2\"", "-P 2 2\"(y,z,x)", "-P 2 2\"(z,x,y)", "-P 3", "-P 3 (y,z,x)", "-P 3 (z,x,y)", "-P 3 (-x,y,z)", "-P 3 (y,z,-x)", "-P 3 (z,-x,y)", "-P 3*", "-P 3* (-x,y,z)", "-P 3* (x,-y,z)", "-P 3* (x,y,-z)", "-P 3 2", "-P 3 2 (y,z,x)", "-P 3 2 (z,x,y)", "-P 3* 2", "-P 3* 2 (-x,y,z)", "-P 3* 2 (x,-y,z)", "-P 3* 2 (-x,-y,z)", "-P 3 2\"", "-P 3 2\"(z,x,y)", "-P 3 2\"(y,z,x)", "-P 3 2\"(-x,y,z)", "-P 3 2\"(z,-x,y)", "-P 3 2\"(y,z,-x)", "-P 4", "-P 4 (y,z,x)", "-P 4 (z,x,y)", "-P 4 2", "-P 4 2 (y,z,x)", "-P 4 2 (z,x,y)", "-P 6", "-P 6 (y,z,x)", "-P 6 (z,x,y)", "-P 6 2", "-P 6 2 (y,z,x)", "-P 6 2 (z,x,y)", "-P 2 2 3", "-P 4 2 3", }; for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) { // get spacegroup String symbol = hallsymbols[s]; Spacegroup sg( Spgr_descr( symbol, Spgr_descr::Hall ) ); Spgr_descr::Symop_codes ops; for ( int i = 0; i < sg.num_symops(); i++ ) ops.push_back( Symop_code( sg.symop(i) ) ); Spgr_descr::Symop_codes cens = ops.centering_ops(); Spgr_descr::Symop_codes prms = ops.primitive_ops(); Spgr_descr::Symop_codes gens; Spgr_descr::Symop_codes gend = gens.expand(); for ( int i = 1; i < cens.size(); i++ ) { for ( int j = 0; j < gend.size(); j++ ) if ( cens[i] == gend[j] ) goto skip1; gens.push_back( cens[i] ); gend = gens.expand(); if ( gend.size() == cens.size() ) break; // optional optimisation skip1:; } int ncen = gens.size(); for ( int i = 1; i < prms.size(); i++ ) { for ( int j = 0; j < gend.size(); j++ ) if ( prms[i] == gend[j] ) goto skip2; gens.push_back( prms[i] ); gend = gens.expand(); if ( gend.size() == ops.size() ) break; // optional optimisation skip2:; } back: for ( int i = ncen; i < gens.size(); i++ ) { Spgr_descr::Symop_codes genp = gens; genp.erase( genp.begin() + i ); if ( genp.expand().size() == ops.size() ) { gens = genp; goto back; } } Spgr_descr::Symop_codes symp; for ( int i = ncen; i < gens.size(); i++ ) symp.push_back( gens[i] ); //std::cout << sg.num_symops() << "\t" << gens.size() << " " << sg.generator_ops().size() << "\t" << (sg.symbol_hm()+" ").substr(0,12) << "\t: " << (sg.symbol_hall()+" ").substr(0,12) << "\t\t" << symp.expand().size() << " " << sg.num_primops() << " Inv" << sg.invariant_under_change_of_hand() << "\n"; //std::cout << (sg.symbol_hm()+" ").substr(0,12) << " Laue: " << Spacegroup( Spgr_descr( ops.laue_ops() ) ).symbol_hm() << " \tPatt: " << Spacegroup( Spgr_descr( ops.patterson_ops() ) ).symbol_hm() << "\n"; //for ( int i = 0; i < gens.size(); i++ ) //std::cout << i << " " << gens[i].symop().format() << "\n"; /* CCP4 tests: CSym::CCP4SPG *spacegroup; spacegroup = CSym::ccp4spg_load_by_spgname( sg.symbol_hall().c_str() ); free(spacegroup); int h,k,l; for (h=0;h<=2;h++) for (k=-2;k<=2;k++) for (l=-2;l<=2;l++) { HKL rfl(h,k,l); std::cout << rfl.format() << " " << ccp4spg_is_centric(spacegroup,h,k,l) << " " << " " << "\n"; } */ // check inversion ops std::cout << (sg.symbol_hm()+" ").substr(0,12) << sg.order_of_symmetry_about_axis(Spacegroup::A) << sg.order_of_symmetry_about_axis(Spacegroup::B) << sg.order_of_symmetry_about_axis(Spacegroup::C) << "\t"; std::cout << (((sg.num_primitive_symops()/sg.order_of_symmetry_about_axis(Spacegroup::C))%2)?0:2) << "\t"; for ( int i = 0; i < sg.num_primops(); i++ ) std::cout << sg.primitive_symop(i).rot().det(); std::cout << "\n"; } } clipper/examples/sktest.cpp000644 000765 000000 00000027617 11766652736 016300 0ustar00ccbwheel000000 000000 #include #include #include #include int main(int argc, char** argv) { clipper::Spacegroup spgr( clipper::Spgr_descr( 1 ) ); clipper::Cell cell( clipper::Cell_descr( 10, 10, 10 )); clipper::Grid_sampling grid( 6, 6, 6 ); clipper::Xmap xmap( spgr, cell, grid ); clipper::Xmap xskl( spgr, cell, grid ); std::vector index; clipper::Xmap::Map_reference_index ix; // first make a shuffled map of value 0....n for ( ix = xmap.first(); !ix.last(); ix.next() ) index.push_back( ix.index() ); std::random_shuffle( index.begin(), index.end() ); for ( int i = 0; i < index.size(); i++ ) xmap.set_data( index[i], float(i) + 0.5 ); index.clear(); // print the map for ( ix = xmap.first(); !ix.last(); ix.next() ) std::cout << ix.coord().format() << " " << xmap[ix] << "\n"; // set up the whole map to be skeletonised for ( ix = xskl.first(); !ix.last(); ix.next() ) xskl[ix] = 1; // and skeletonise it clipper::Skeleton_fast sk2; sk2( xskl, xmap ); //clipper::Skeleton_basic sk2(1); //sk2( xskl, xmap ); clipper::Coord_grid u, v, w; for ( u = clipper::Coord_grid(0,0,0); u.u() < grid.nu(); u.u()++ ) { for ( v = u; v.v() < grid.nv(); v.v()++ ) { for ( w = v; w.w() < grid.nw(); w.w()++ ) std::cout << clipper::String(xmap.get_data( w ),5) << " "; std::cout << "\n"; } std::cout << "\n"; } for ( u = clipper::Coord_grid(0,0,0); u.u() < grid.nu(); u.u()++ ) { for ( v = u; v.v() < grid.nv(); v.v()++ ) { for ( w = v; w.w() < grid.nw(); w.w()++ ) std::cout << clipper::String(xskl.get_data(w),5) << " "; std::cout << "\n"; } std::cout << "\n"; } // test nan float f; clipper::Util::set_null(f); std::cout << f << " " << clipper::Util::is_null(f) << " " << clipper::Util::is_nan(f) << " " << clipper::Util::isnan(f) << "\n"; // now test euler angles { clipper::Euler_ccp4 e1( 0.3, 0.6, 0.8 ); clipper::Euler_ccp4 e2 = clipper::Rotation(e1).euler_ccp4();; std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << clipper::Rotation(e1).format() << "\n"; } { clipper::Euler e1( 0.3, 0.6, 0.8 ); clipper::Euler e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } std::cout << "--------------------\n"; { clipper::Euler< 0> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 0> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 1> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 1> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 2> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 2> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 3> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 3> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 4> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 4> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 5> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 5> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 6> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 6> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 7> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 7> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 8> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 8> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler< 9> e1( 0.3, 0.6, 0.8 ); clipper::Euler< 9> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<10> e1( 0.3, 0.6, 0.8 ); clipper::Euler<10> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<11> e1( 0.3, 0.6, 0.8 ); clipper::Euler<11> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<12> e1( 0.3, 0.6, 0.8 ); clipper::Euler<12> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<13> e1( 0.3, 0.6, 0.8 ); clipper::Euler<13> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<14> e1( 0.3, 0.6, 0.8 ); clipper::Euler<14> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<15> e1( 0.3, 0.6, 0.8 ); clipper::Euler<15> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<16> e1( 0.3, 0.6, 0.8 ); clipper::Euler<16> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<17> e1( 0.3, 0.6, 0.8 ); clipper::Euler<17> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<18> e1( 0.3, 0.6, 0.8 ); clipper::Euler<18> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<19> e1( 0.3, 0.6, 0.8 ); clipper::Euler<19> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<20> e1( 0.3, 0.6, 0.8 ); clipper::Euler<20> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<21> e1( 0.3, 0.6, 0.8 ); clipper::Euler<21> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<22> e1( 0.3, 0.6, 0.8 ); clipper::Euler<22> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } { clipper::Euler<23> e1( 0.3, 0.6, 0.8 ); clipper::Euler<23> e2( e1.rotation() ); std::cout << e1.alpha() << " " << e2.alpha() << "\t" << e1.beta() << " " << e2.beta() << "\t" << e1.gamma() << " " << e2.gamma() << "\n"; std::cout << e1.format() << "\n" << e1.rotation().format() << "\n"; } /* std::cout << "--------------------\n"; std::cout << clipper::Euler< 0>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 1>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 2>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 3>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 4>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 5>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 6>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 7>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 8>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler< 9>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<10>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<11>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<12>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<13>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<14>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<15>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<16>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<17>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<18>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<19>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<20>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<21>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<22>( 0.3, 0.6, 0.8 ).format() << "\n"; std::cout << clipper::Euler<23>( 0.3, 0.6, 0.8 ).format() << "\n"; for ( double u = 0.0; u < 5.0; u+=0.01 ) { clipper::Rotation r( fmod(3*u,1.0)-0.5, fmod(7*u,1.0)-0.5, fmod(13*u,1.0)-0.5, fmod(19*u,1.0)-0.5 ); r.norm(); std::cout << clipper::Util::rad2d(r.abs_angle()) << "\t" << r.polar_ccp4().format() << "\n"; } */ } clipper/examples/symtest.cpp000644 000765 000000 00000012034 11766652736 016456 0ustar00ccbwheel000000 000000 #include #include using namespace clipper; int main() { int sg_num,i,n,h,k,l; HKL equ; std::cout << "Enter spacegroup: "; std::cin >> sg_num; Spacegroup mysym=Spacegroup(Spgr_descr(sg_num)); Spacegroup mycp1(mysym); mysym.debug(); //mycp1.debug(); //mycp2->debug(); for (h=-2;h<=2;h++) for (k=-2;k<=2;k++) for (l=-2;l<=2;l++) { HKL rfl(h,k,l); if (mysym.recip_asu(rfl)) { // if reflection is in ASU, check no mates are unless they // map to the reflection itself for (i=0;i mymap( Spacegroup(mysym.descr()), Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c ); Xmap mymap2( mymap ); h=k=0; for ( int u = 0; u < c.nu(); u++ ) { std::cout << u << "\n"; for ( int v = 0; v < c.nv(); v++ ) { std::cout.width(3); std::cout << v << " "; for ( int w = 0; w < c.nw(); w++ ) { if (mymap.index_of( mymap.to_map_unit( Coord_grid(u,v,w) ) ) != -1) { h += mysym.num_symops() / mymap.multiplicity( Coord_grid(u,v,w) ); k++; std::cout << mymap.multiplicity( Coord_grid(u,v,w) ); } else { std::cout << "0"; } } std::cout << "\n"; } } std::cout << c.size() << " " << h << " " << k << " " << mysym.num_symops() << "\n"; for ( Xmap::Map_reference_index it = mymap.first(); !it.last(); it.next() ) { Coord_grid g = it.coord().unit(c); mymap2[it] = g.w()+10*(g.v()+10*g.u()); } std::cout << "N " << h << "\n"; Coord_grid x; for ( x.u() = 0; x.u() < c.nu(); x.u()++ ) { std::cout << x.u() << "\n"; for ( x.v() = 0; x.v() < c.nv(); x.v()++ ) { std::cout.width(3); std::cout << x.v() << " "; for ( x.w() = 0; x.w() < c.nw(); x.w()++ ) { std::cout.width(4); std::cout << mymap2.get_data( x ); } std::cout << "\n"; } } /* for (i = 1; i < mysym.num_symops(); i++) { Matrix_symop_grid isymop( mysym.symop(i), Grid_sampling(48,48,48) ); Coord_grid rot = isymop.inv_sym_coord(isymop.sym_coord(Coord_grid(3,5,7))); if (rot.u() != 3 || rot.v() != 5 || rot.w() != 7) std::cout << "Mat inv error"; } */ //c = Grid_sampling(24,32,40); c = Grid_sampling(24,24,24); Xmap base( mysym, Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c ); Xmap test( mymap ); Spacegroup p1(Spgr_descr("P1")); Xmap test2( p1, Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c ); for (i = 0; i<3; i++) { for (Xmap::Map_reference_coord it( mymap ); !it.last(); it.next()) base[it] = it.index(); // now test boundary checks Xmap::Map_reference_coord jt( mymap ); // for (Xmap::iterator it = test.first(); !it.last(); it.next()) { // jt.set_coord( it.coord() ); for (Xmap::Map_reference_coord it( mymap ); !it.last(); it.next()) { jt = it; jt.next_u().next_v().next_w(); test[it] = base[it] + base[jt]; } for (Xmap::Map_reference_coord it( mymap ); !it.last(); it.next()) { jt = it; jt.next_u().next_v().next_w(); test[it] -= base[jt]; if (fabs(test[it]-base[it]) > 0.0001) std::cout << "Err "+it.coord().format()+"\n"; } Xmap::Map_reference_coord kt( test2 ); for (Xmap::Map_reference_coord it( test2 ); !it.last(); it.next()) { kt = it; kt.next_u(); float r; r = base.get_data(it.coord()); test2[kt] = r; } for (Xmap::Map_reference_coord it( mymap ); !it.last(); it.next()) { kt = it; kt.next_v().next_w(); test[it] -= test2[kt]; if (fabs(test[it]-base[it]) > 0.0001) std::cout << "Err "+it.coord().format()+"\n"; } } // cache test for (Xmap::Map_reference_index iy=base.first(); !iy.last(); iy.next()) base[iy] = iy.index(); Xmap_base::Map_reference_coord ix( base ); for ( i = 0; i < 1000000; i++ ) ix.next_u(); } clipper/examples/test.csh000755 000765 000000 00000000327 11766652736 015725 0ustar00ccbwheel000000 000000 #!/bin/csh -f ./rfltest << eof 1 eof ./rfltest << eof 146 eof ./symtest << eof 1 eof ./symtest << eof 19 eof ./symtest << eof 210 eof ./mtztest mtzdump hklin junk.mtz < /dev/null mtzdump hklin junk2.mtz < /dev/null clipper/examples/test.log000644 000765 000000 00000271607 11766652736 015741 0ustar00ccbwheel000000 000000 Enter spacegroup: 1 1 1 P 1 0: x, y, z Cell ( 100, 100, 100, 90, 90, 90) Vol1e+06 Orth mat | 100, 6.123e-15, 6.123e-15| | 0, 100, 1.608e-14| | 0, 0, 100| Frac mat | 0.01,-6.123e-19,-6.123e-19| | 0, 0.01,-1.608e-18| | 0, 0, 0.01| Prod mat | 1, 1.661e-33, 0| | 0, 1, 4.622e-33| | 0, 0, 1| Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12 Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20 1 1 1 P 1 0: x, y, z /spgr /spgr/cell /spgr/cell/hkl /spgr/cell/hkl/myfphi /spgr/cell/hkl/myfphi2 /spgr/cell/hkl/myfsig /spgr/cell2 F_phi F_sigF 1 0 0=0 1=1 2=2 3=3 4=4 5=5 6=6 7=7 8=8 9=9 10=10 11=11 12=12 13=13 14=14 15=15 16=16 17=17 18=18 19=19 20=20 21=21 22=22 23=23 24=24 25=25 26=26 27=27 28=28 29=29 30=30 31=31 32=32 33=33 34=34 35=35 36=36 37=37 38=38 39=39 40=40 41=41 42=42 43=43 44=44 45=45 46=46 47=47 48=48 49=49 50=50 51=51 52=52 53=53 54=54 55=55 56=56 57=57 58=58 59=59 60=60 61=61 62=62 63=63 64=64 65=65 66=66 67=67 68=68 69=69 70=70 71=71 72=72 73=73 74=74 75=75 76=76 77=77 78=78 79=79 80=80 81=81 82=82 83=83 84=84 85=85 86=86 87=87 88=88 89=89 90=90 91=91 92=92 93=93 94=94 95=95 96=96 97=97 98=98 99=99 100=100 101=101 102=102 103=103 104=104 105=105 106=106 107=107 108=108 109=109 110=110 111=111 112=112 113=113 114=114 115=115 116=116 117=117 118=118 119=119 120=120 121=121 122=122 123=123 124=124 125=125 126=126 127=127 128=128 129=129 130=130 131=131 132=132 133=133 134=134 135=135 136=136 137=137 138=138 139=139 140=140 141=141 142=142 143=143 144=144 145=145 146=146 147=147 148=148 149=149 150=150 151=151 152=152 153=153 154=154 155=155 156=156 157=157 158=158 159=159 160=160 161=161 162=162 163=163 164=164 165=165 166=166 167=167 168=168 169=169 170=170 171=171 172=172 173=173 174=174 175=175 176=176 177=177 178=178 179=179 180=180 181=181 182=182 183=183 184=184 185=185 186=186 187=187 188=188 189=189 190=190 191=191 192=192 193=193 194=194 195=195 196=196 197=197 198=198 199=199 200=200 201=201 202=202 203=203 204=204 205=205 206=206 207=207 208=208 209=209 210=210 211=211 212=212 213=213 214=214 215=215 216=216 217=217 218=218 219=219 220=220 221=221 222=222 223=223 224=224 225=225 226=226 227=227 228=228 229=229 230=230 231=231 232=232 233=233 234=234 235=235 236=236 237=237 238=238 239=239 240=240 241=241 242=242 243=243 244=244 245=245 246=246 247=247 248=248 249=249 250=250 251=251 252=252 253=253 254=254 255=255 256=256 257=257 (-1,-1,-1) 155 45.0001 (-1,-1,0) 154 197.999 (-1,-1,1) 70 270 (-1,0,-1) 150 90.0006 (-1,0,0) 149 242.999 (-1,0,1) 74 161.999 (-1,1,-1) 145 135.001 (-1,1,0) 144 288 (-1,1,1) 78 53.9993 (0,-1,-1) 113 351 (0,-1,0) 112 144.001 (0,-1,1) 102 126 (0,0,-1) 107 189 (0,0,0) 106 0 (0,0,1) 107 171 (0,1,-1) 102 234 (0,1,0) 112 215.999 (0,1,1) 113 8.99976 (1,-1,-1) 78 306.001 (1,-1,0) 144 72.0001 (1,-1,1) 145 224.999 (1,0,-1) 74 198.001 (1,0,0) 149 117.001 (1,0,1) 150 269.999 (1,1,-1) 70 90 (1,1,0) 154 162.001 (1,1,1) 155 315 done fft uvw = ( -1, -1, -1) -3.16612e-05 -3.16613e-05 uvw = ( -1, -1, 0) -0.000104835 -0.000104835 uvw = ( -1, -1, 1) 1.51866e-05 1.51866e-05 uvw = ( -1, 0, -1) 0.000374181 0.000374181 uvw = ( -1, 0, 0) 0.00023289 0.00023289 uvw = ( -1, 0, 1) 0.000587745 0.000587745 uvw = ( -1, 1, -1) 0.000230567 0.000230567 uvw = ( -1, 1, 0) 0.000489013 0.000489012 uvw = ( -1, 1, 1) 0.0011978 0.0011978 uvw = ( 0, -1, -1) -0.000115736 -0.000115736 uvw = ( 0, -1, 0) -6.31672e-05 -6.31673e-05 uvw = ( 0, -1, 1) -0.000108562 -0.000108562 uvw = ( 0, 0, -1) 6.55511e-05 6.55509e-05 uvw = ( 0, 0, 0) 4.99224e-06 4.99201e-06 uvw = ( 0, 0, 1) 7.20415e-05 7.20411e-05 uvw = ( 0, 1, -1) -0.000179149 -0.000179149 uvw = ( 0, 1, 0) 1.37099e-05 1.37099e-05 uvw = ( 0, 1, 1) 0.000200556 0.000200556 uvw = ( 1, -1, -1) -2.57529e-05 -2.57529e-05 uvw = ( 1, -1, 0) 2.08098e-06 2.08108e-06 uvw = ( 1, -1, 1) -0.000294783 -0.000294783 uvw = ( 1, 0, -1) 6.13012e-06 6.13022e-06 uvw = ( 1, 0, 0) -0.000255008 -0.000255008 uvw = ( 1, 0, 1) -0.00064435 -0.00064435 uvw = ( 1, 1, -1) -0.000247825 -0.000247825 uvw = ( 1, 1, 0) -0.000568218 -0.000568218 uvw = ( 1, 1, 1) -0.00109497 -0.00109497 HKL = ( -4, -2, 1) (0.0640779,0.33456) (0.0640779,0.33456) HKL = ( -4, -2, 2) (0.0200639,0.322226) (0.0200639,0.322226) HKL = ( -4, -1, 1) (0.00126884,0.363114) (0.00126883,0.363114) HKL = ( -4, -1, 2) (-0.0442872,0.343186) (-0.0442872,0.343186) HKL = ( -4, 0, 1) (-0.0611855,0.375334) (-0.0611855,0.375334) HKL = ( -4, 0, 2) (-0.106216,0.348234) (-0.106216,0.348234) HKL = ( -4, 0, 3) (-0.14473,0.303543) (-0.14473,0.303543) HKL = ( -4, 1, 1) (-0.119029,0.370386) (-0.119029,0.370386) HKL = ( -4, 1, 2) (-0.161502,0.337028) (-0.161502,0.337028) HKL = ( -4, 2, 1) (-0.168319,0.348608) (-0.168319,0.348608) HKL = ( -4, 2, 2) (-0.206378,0.31033) (-0.206378,0.31033) HKL = ( -3, -3, 1) (0.101971,0.226669) (0.101971,0.226669) HKL = ( -3, -3, 2) (0.0706926,0.221841) (0.0706926,0.221841) HKL = ( -3, -2, 1) (0.0512536,0.264649) (0.0512536,0.264649) HKL = ( -3, -2, 2) (0.0166266,0.253552) (0.0166266,0.253552) HKL = ( -3, -2, 3) (-0.0179174,0.229515) (-0.0179174,0.229515) HKL = ( -3, -1, 1) (-0.00204337,0.291296) (-0.00204337,0.291296) HKL = ( -3, -1, 2) (-0.0385663,0.27377) (-0.0385663,0.27377) HKL = ( -3, -1, 3) (-0.0723114,0.242368) (-0.0723114,0.242368) HKL = ( -3, 0, 1) (-0.054288,0.304794) (-0.054288,0.304794) HKL = ( -3, 0, 2) (-0.0911248,0.281116) (-0.0911248,0.281116) HKL = ( -3, 0, 3) (-0.122682,0.243295) (-0.122682,0.243295) HKL = ( -3, 0, 4) (-0.146809,0.193906) (-0.146809,0.193906) HKL = ( -3, 1, 1) (-0.10192,0.304224) (-0.10192,0.304224) HKL = ( -3, 1, 2) (-0.137467,0.275091) (-0.137467,0.275091) HKL = ( -3, 1, 3) (-0.165597,0.232232) (-0.165597,0.232232) HKL = ( -3, 2, 1) (-0.141693,0.289623) (-0.141693,0.289623) HKL = ( -3, 2, 2) (-0.174435,0.256105) (-0.174435,0.256105) HKL = ( -3, 2, 3) (-0.198132,0.209933) (-0.198132,0.209933) HKL = ( -3, 3, 1) (-0.170897,0.261989) (-0.170897,0.261989) HKL = ( -3, 3, 2) (-0.199509,0.225451) (-0.199509,0.225451) HKL = ( -2, -4, 1) (0.10989,0.109328) (0.10989,0.109328) HKL = ( -2, -4, 2) (0.0939479,0.109254) (0.0939479,0.109254) HKL = ( -2, -3, 1) (0.0741914,0.145536) (0.0741914,0.145536) HKL = ( -2, -3, 2) (0.0545924,0.141459) (0.0545924,0.141459) HKL = ( -2, -3, 3) (0.0325106,0.130263) (0.0325106,0.130263) HKL = ( -2, -2, 1) (0.034806,0.176364) (0.034806,0.176364) HKL = ( -2, -2, 2) (0.0121662,0.167726) (0.0121662,0.167726) HKL = ( -2, -2, 3) (-0.0108219,0.15065) (-0.0108219,0.15065) HKL = ( -2, -2, 4) (-0.0325914,0.126299) (-0.0325914,0.126299) HKL = ( -2, -1, 1) (-0.0055822,0.199711) (-0.00558221,0.199711) HKL = ( -2, -1, 2) (-0.0304397,0.186264) (-0.0304397,0.186264) HKL = ( -2, -1, 3) (-0.0535357,0.163466) (-0.0535357,0.163466) HKL = ( -2, -1, 4) (-0.0732964,0.132868) (-0.0732964,0.132868) HKL = ( -2, 0, 1) (-0.044221,0.213985) (-0.044221,0.213985) HKL = ( -2, 0, 2) (-0.0703215,0.195811) (-0.0703215,0.195811) HKL = ( -2, 0, 3) (-0.0927201,0.167837) (-0.0927201,0.167837) HKL = ( -2, 0, 4) (-0.109891,0.13197) (-0.109891,0.13197) HKL = ( -2, 1, 1) (-0.0784772,0.218215) (-0.0784772,0.218215) HKL = ( -2, 1, 2) (-0.104761,0.195714) (-0.104761,0.195714) HKL = ( -2, 1, 3) (-0.125705,0.163465) (-0.125705,0.163465) HKL = ( -2, 1, 4) (-0.13988,0.123666) (-0.13988,0.123666) HKL = ( -2, 2, 1) (-0.106016,0.212112) (-0.106016,0.212112) HKL = ( -2, 2, 2) (-0.131413,0.185982) (-0.131413,0.185982) HKL = ( -2, 2, 3) (-0.150242,0.150649) (-0.150242,0.150649) HKL = ( -2, 2, 4) (-0.161221,0.108521) (-0.161221,0.108521) HKL = ( -2, 3, 1) (-0.124961,0.196091) (-0.124961,0.196091) HKL = ( -2, 3, 2) (-0.148459,0.167277) (-0.148459,0.167277) HKL = ( -2, 3, 3) (-0.164659,0.130262) (-0.164659,0.130262) HKL = ( -2, 4, 1) (-0.134022,0.171245) (-0.134022,0.171245) HKL = ( -2, 4, 2) (-0.154738,0.140874) (-0.154738,0.140874) HKL = ( -1, -4, 1) (0.0661251,0.0301735) (0.0661251,0.0301735) HKL = ( -1, -4, 2) (0.0623983,0.0295218) (0.0623983,0.0295218) HKL = ( -1, -3, 1) (0.0415162,0.0537463) (0.0415163,0.0537463) HKL = ( -1, -3, 2) (0.0352483,0.0511187) (0.0352483,0.0511187) HKL = ( -1, -3, 3) (0.0267626,0.0461401) (0.0267626,0.0461401) HKL = ( -1, -2, 1) (0.0158561,0.0757208) (0.0158561,0.0757208) HKL = ( -1, -2, 2) (0.00698645,0.0705983) (0.00698646,0.0705983) HKL = ( -1, -2, 3) (-0.00265896,0.0620917) (-0.00265896,0.0620917) HKL = ( -1, -2, 4) (-0.0124227,0.0507807) (-0.0124227,0.0507807) HKL = ( -1, -1, 1) (-0.00910652,0.0945994) (-0.00910653,0.0945994) HKL = ( -1, -1, 2) (-0.0204611,0.0866332) (-0.0204611,0.0866332) HKL = ( -1, -1, 3) (-0.03119,0.0744296) (-0.0311901,0.0744296) HKL = ( -1, -1, 4) (-0.0405621,0.0588203) (-0.0405621,0.0588203) HKL = ( -1, 0, 1) (-0.0316706,0.109096) (-0.0316706,0.109096) HKL = ( -1, 0, 2) (-0.0452239,0.0981305) (-0.0452239,0.0981305) HKL = ( -1, 0, 3) (-0.0568862,0.0823128) (-0.0568862,0.0823128) HKL = ( -1, 0, 4) (-0.0658629,0.0627208) (-0.0658629,0.0627208) HKL = ( -1, 1, 1) (-0.0502983,0.118222) (-0.0502983,0.118222) HKL = ( -1, 1, 2) (-0.0656143,0.104307) (-0.0656143,0.104307) HKL = ( -1, 1, 3) (-0.0779964,0.0852043) (-0.0779965,0.0852043) HKL = ( -1, 1, 4) (-0.0866008,0.0622162) (-0.0866008,0.0622161) HKL = ( -1, 2, 1) (-0.0637203,0.121355) (-0.0637203,0.121355) HKL = ( -1, 2, 2) (-0.0802429,0.104741) (-0.0802429,0.104741) HKL = ( -1, 2, 3) (-0.093082,0.0829069) (-0.093082,0.0829069) HKL = ( -1, 2, 4) (-0.101363,0.0573409) (-0.101363,0.0573409) HKL = ( -1, 3, 1) (-0.0710218,0.118283) (-0.0710218,0.118283) HKL = ( -1, 3, 2) (-0.0881127,0.0994037) (-0.0881127,0.0994037) HKL = ( -1, 3, 3) (-0.101115,0.0755771) (-0.101115,0.0755771) HKL = ( -1, 4, 1) (-0.0717053,0.109215) (-0.0717053,0.109215) HKL = ( -1, 4, 2) (-0.0886873,0.0886586) (-0.0886873,0.0886586) HKL = ( 0, -4, 1) (0.0183406,-0.0521234) (0.0183406,-0.0521234) HKL = ( 0, -4, 2) (0.0274487,-0.0529662) (0.0274487,-0.0529662) HKL = ( 0, -4, 3) (0.0340313,-0.0506281) (0.0340313,-0.0506281) HKL = ( 0, -3, 1) (0.0061722,-0.0424439) (0.0061722,-0.0424439) HKL = ( 0, -3, 2) (0.0139784,-0.0430251) (0.0139784,-0.0430251) HKL = ( 0, -3, 3) (0.0199409,-0.0410243) (0.0199409,-0.0410243) HKL = ( 0, -3, 4) (0.0236533,-0.0365779) (0.0236533,-0.0365779) HKL = ( 0, -2, 1) (-0.00430473,-0.0304211) (-0.00430474,-0.0304211) HKL = ( 0, -2, 2) (0.00144047,-0.0312129) (0.00144047,-0.0312129) HKL = ( 0, -2, 3) (0.00601503,-0.0301252) (0.00601504,-0.0301252) HKL = ( 0, -2, 4) (0.00910731,-0.027232) (0.0091073,-0.027232) HKL = ( 0, -1, 1) (-0.0123761,-0.0168743) (-0.0123761,-0.0168743) HKL = ( 0, -1, 2) (-0.00931068,-0.0183346) (-0.00931067,-0.0183346) HKL = ( 0, -1, 3) (-0.00679713,-0.0186735) (-0.00679713,-0.0186735) HKL = ( 0, -1, 4) (-0.00500669,-0.017868) (-0.00500669,-0.017868) HKL = ( 0, 0, 0) (-0.0174748,-0) (-0.0174748,0) HKL = ( 0, 0, 1) (-0.017492,-0.00272674) (-0.017492,-0.00272674) HKL = ( 0, 0, 2) (-0.0175423,-0.00526766) (-0.0175423,-0.00526765) HKL = ( 0, 0, 3) (-0.0176225,-0.00744959) (-0.0176225,-0.00744959) HKL = ( 0, 0, 4) (-0.0177269,-0.00912385) (-0.0177269,-0.00912385) HKL = ( 0, 0, 5) (-0.0178485,-0.0101763) (-0.0178485,-0.0101763) HKL = ( 0, 1, 0) (-0.0157845,0.0143922) (-0.0157845,0.0143922) HKL = ( 0, 1, 1) (-0.0193036,0.0110575) (-0.0193036,0.0110575) HKL = ( 0, 1, 2) (-0.0226935,0.0070973) (-0.0226935,0.0070973) HKL = ( 0, 1, 3) (-0.0257233,0.00278157) (-0.0257233,0.00278157) HKL = ( 0, 1, 4) (-0.0281864,-0.00159555) (-0.0281865,-0.00159556) HKL = ( 0, 2, 0) (-0.0108289,0.0278036) (-0.0108289,0.0278036) HKL = ( 0, 2, 1) (-0.0176875,0.0235389) (-0.0176876,0.0235389) HKL = ( 0, 2, 2) (-0.0244132,0.0179176) (-0.0244132,0.0179176) HKL = ( 0, 2, 3) (-0.0305475,0.0113228) (-0.0305475,0.0113228) HKL = ( 0, 2, 4) (-0.0356725,0.00420388) (-0.0356725,0.00420388) HKL = ( 0, 3, 0) (-0.00294569,0.0393203) (-0.0029457,0.0393203) HKL = ( 0, 3, 1) (-0.012754,0.0338671) (-0.012754,0.0338671) HKL = ( 0, 3, 2) (-0.0225842,0.026456) (-0.0225842,0.026456) HKL = ( 0, 3, 3) (-0.0317664,0.017592) (-0.0317664,0.017592) HKL = ( 0, 3, 4) (-0.039675,0.00787923) (-0.039675,0.00787924) HKL = ( 0, 4, 0) (0.00732789,0.0481573) (0.00732789,0.0481573) HKL = ( 0, 4, 1) (-0.0048391,0.041338) (-0.00483909,0.041338) HKL = ( 0, 4, 2) (-0.0173311,0.0321304) (-0.0173311,0.0321304) HKL = ( 0, 4, 3) (-0.0292969,0.0211619) (-0.0292969,0.0211619) HKL = ( 0, 5, 0) (0.0192918,0.0537125) (0.0192918,0.0537125) HKL = ( 1, -4, 0) (-0.0517588,-0.123982) (-0.0517588,-0.123982) HKL = ( 1, -4, 1) (-0.0302072,-0.131955) (-0.0302073,-0.131955) HKL = ( 1, -4, 2) (-0.00851927,-0.132588) (-0.00851927,-0.132588) HKL = ( 1, -3, 0) (-0.0510069,-0.130929) (-0.0510069,-0.130929) HKL = ( 1, -3, 1) (-0.0294321,-0.13648) (-0.0294321,-0.13648) HKL = ( 1, -3, 2) (-0.00776763,-0.134556) (-0.00776764,-0.134556) HKL = ( 1, -3, 3) (0.0125101,-0.12529) (0.0125101,-0.12529) HKL = ( 1, -2, 0) (-0.04464,-0.131618) (-0.04464,-0.131618) HKL = ( 1, -2, 1) (-0.0243026,-0.134829) (-0.0243026,-0.134829) HKL = ( 1, -2, 2) (-0.00409383,-0.130769) (-0.00409383,-0.130769) HKL = ( 1, -2, 3) (0.014609,-0.119716) (0.014609,-0.119716) HKL = ( 1, -2, 4) (0.0305314,-0.102423) (0.0305314,-0.102423) HKL = ( 1, -1, 0) (-0.033092,-0.126001) (-0.033092,-0.126001) HKL = ( 1, -1, 1) (-0.0151682,-0.127114) (-0.0151682,-0.127114) HKL = ( 1, -1, 2) (0.00225176,-0.121485) (0.00225176,-0.121485) HKL = ( 1, -1, 3) (0.0179807,-0.109498) (0.0179807,-0.109498) HKL = ( 1, -1, 4) (0.0309467,-0.0919704) (0.0309467,-0.0919703) HKL = ( 1, 0, 0) (-0.0171499,-0.114461) (-0.0171499,-0.114461) HKL = ( 1, 0, 1) (-0.00265146,-0.113861) (-0.00265146,-0.113861) HKL = ( 1, 0, 2) (0.0108367,-0.107337) (0.0108367,-0.107337) HKL = ( 1, 0, 3) (0.0223954,-0.0953331) (0.0223954,-0.0953331) HKL = ( 1, 0, 4) (0.0312369,-0.0786673) (0.0312369,-0.0786673) HKL = ( 1, 1, 0) (0.00210002,-0.0977855) (0.00210001,-0.0977855) HKL = ( 1, 1, 1) (0.0123947,-0.0959742) (0.0123947,-0.0959743) HKL = ( 1, 1, 2) (0.021076,-0.0892891) (0.021076,-0.0892891) HKL = ( 1, 1, 3) (0.0275523,-0.0781857) (0.0275523,-0.0781857) HKL = ( 1, 1, 4) (0.0313823,-0.0634206) (0.0313823,-0.0634206) HKL = ( 1, 2, 0) (0.0233458,-0.07711) (0.0233458,-0.07711) HKL = ( 1, 2, 1) (0.0289448,-0.0746714) (0.0289448,-0.0746714) HKL = ( 1, 2, 2) (0.0322718,-0.068571) (0.0322718,-0.068571) HKL = ( 1, 2, 3) (0.0331,-0.0592246) (0.0331,-0.0592246) HKL = ( 1, 2, 4) (0.0313729,-0.0472692) (0.0313729,-0.0472692) HKL = ( 1, 3, 0) (0.0451395,-0.0538438) (0.0451395,-0.0538438) HKL = ( 1, 3, 1) (0.0458711,-0.0514045) (0.0458711,-0.0514045) HKL = ( 1, 3, 2) (0.0436612,-0.0465947) (0.0436612,-0.0465947) HKL = ( 1, 3, 3) (0.0386603,-0.0397422) (0.0386603,-0.0397422) HKL = ( 1, 4, 0) (0.0659961,-0.0295723) (0.0659961,-0.0295723) HKL = ( 1, 4, 1) (0.06202,-0.0277593) (0.06202,-0.0277593) HKL = ( 1, 4, 2) (0.0544679,-0.0248579) (0.0544679,-0.0248579) HKL = ( 2, -4, 0) (-0.107237,-0.192735) (-0.107237,-0.192735) HKL = ( 2, -4, 1) (-0.0762101,-0.20388) (-0.0762101,-0.203879) HKL = ( 2, -4, 2) (-0.0430544,-0.203919) (-0.0430544,-0.203919) HKL = ( 2, -3, 0) (-0.0957689,-0.21474) (-0.0957689,-0.21474) HKL = ( 2, -3, 1) (-0.0628704,-0.221952) (-0.0628704,-0.221952) HKL = ( 2, -3, 2) (-0.0285079,-0.217237) (-0.0285079,-0.217237) HKL = ( 2, -3, 3) (0.0049768,-0.200915) (0.0049768,-0.200916) HKL = ( 2, -2, 0) (-0.0757835,-0.227257) (-0.0757834,-0.227257) HKL = ( 2, -2, 1) (-0.0427747,-0.230386) (-0.0427747,-0.230386) HKL = ( 2, -2, 2) (-0.0092393,-0.221286) (-0.00923928,-0.221286) HKL = ( 2, -2, 3) (0.0225373,-0.200576) (0.0225373,-0.200576) HKL = ( 2, -2, 4) (0.0503895,-0.169668) (0.0503895,-0.169668) HKL = ( 2, -1, 0) (-0.0486431,-0.229434) (-0.0486431,-0.229434) HKL = ( 2, -1, 1) (-0.0172925,-0.228607) (-0.0172925,-0.228607) HKL = ( 2, -1, 2) (0.0134382,-0.215789) (0.0134383,-0.215789) HKL = ( 2, -1, 3) (0.0414548,-0.191856) (0.0414548,-0.191856) HKL = ( 2, -1, 4) (0.064848,-0.158437) (0.064848,-0.158437) HKL = ( 2, 0, 0) (-0.0161973,-0.221122) (-0.0161973,-0.221122) HKL = ( 2, 0, 1) (0.0118396,-0.216735) (0.0118396,-0.216735) HKL = ( 2, 0, 2) (0.0379793,-0.201122) (0.0379793,-0.201122) HKL = ( 2, 0, 3) (0.0604403,-0.175349) (0.0604403,-0.175349) HKL = ( 2, 0, 4) (0.0776919,-0.14117) (0.0776919,-0.14117) HKL = ( 2, 1, 0) (0.0193427,-0.202888) (0.0193427,-0.202888) HKL = ( 2, 1, 1) (0.0426364,-0.195579) (0.0426364,-0.195579) HKL = ( 2, 1, 2) (0.0627115,-0.178284) (0.0627115,-0.178284) HKL = ( 2, 1, 3) (0.0781998,-0.15218) (0.0781998,-0.15218) HKL = ( 2, 1, 4) (0.088046,-0.119046) (0.088046,-0.119046) HKL = ( 2, 2, 0) (0.055555,-0.175974) (0.055555,-0.175974) HKL = ( 2, 2, 1) (0.072999,-0.166583) (0.072999,-0.166583) HKL = ( 2, 2, 2) (0.0859492,-0.148831) (0.0859492,-0.148831) HKL = ( 2, 2, 3) (0.0935231,-0.123928) (0.0935231,-0.123928) HKL = ( 2, 2, 4) (0.0952046,-0.0935706) (0.0952046,-0.0935706) HKL = ( 2, 3, 0) (0.0899718,-0.142214) (0.0899718,-0.142214) HKL = ( 2, 3, 1) (0.100858,-0.13172) (0.100858,-0.13172) HKL = ( 2, 3, 2) (0.106109,-0.11477) (0.106109,-0.11477) HKL = ( 2, 3, 3) (0.105366,-0.0925182) (0.105366,-0.0925182) HKL = ( 2, 4, 0) (0.120248,-0.103909) (0.120248,-0.103909) HKL = ( 2, 4, 1) (0.124316,-0.0933683) (0.124316,-0.0933683) HKL = ( 2, 4, 2) (0.121817,-0.0784228) (0.121817,-0.0784229) HKL = ( 3, -4, 0) (-0.155327,-0.249731) (-0.155327,-0.249731) HKL = ( 3, -3, 0) (-0.134181,-0.285041) (-0.134181,-0.285041) HKL = ( 3, -3, 1) (-0.0918638,-0.293037) (-0.0918638,-0.293037) HKL = ( 3, -3, 2) (-0.046829,-0.285433) (-0.046829,-0.285433) HKL = ( 3, -2, 0) (-0.102137,-0.308205) (-0.102137,-0.308205) HKL = ( 3, -2, 1) (-0.0584621,-0.310582) (-0.0584621,-0.310582) HKL = ( 3, -2, 2) (-0.0136453,-0.296595) (-0.0136452,-0.296595) HKL = ( 3, -2, 3) (0.0292595,-0.267194) (0.0292595,-0.267194) HKL = ( 3, -1, 0) (-0.061378,-0.317643) (-0.061378,-0.317643) HKL = ( 3, -1, 1) (-0.0186042,-0.314436) (-0.0186042,-0.314436) HKL = ( 3, -1, 2) (0.0234864,-0.29482) (0.0234865,-0.29482) HKL = ( 3, -1, 3) (0.0620256,-0.260133) (0.0620256,-0.260133) HKL = ( 3, 0, 0) (-0.0146821,-0.312714) (-0.0146821,-0.312714) HKL = ( 3, 0, 1) (0.0249937,-0.304336) (0.0249937,-0.304336) HKL = ( 3, 0, 2) (0.0620357,-0.280232) (0.0620357,-0.280232) HKL = ( 3, 0, 3) (0.0939194,-0.242043) (0.0939194,-0.242043) HKL = ( 3, 0, 4) (0.118472,-0.192373) (0.118472,-0.192373) HKL = ( 3, 1, 0) (0.0347685,-0.293752) (0.0347685,-0.293752) HKL = ( 3, 1, 1) (0.0693605,-0.28097) (0.0693605,-0.28097) HKL = ( 3, 1, 2) (0.0993754,-0.253822) (0.0993754,-0.253822) HKL = ( 3, 1, 3) (0.122768,-0.214158) (0.122768,-0.214158) HKL = ( 3, 2, 0) (0.0836039,-0.26205) (0.0836039,-0.26205) HKL = ( 3, 2, 1) (0.111473,-0.245931) (0.111473,-0.245931) HKL = ( 3, 2, 2) (0.132961,-0.217392) (0.132961,-0.217392) HKL = ( 3, 2, 3) (0.146604,-0.178377) (0.146604,-0.178377) HKL = ( 3, 3, 0) (0.128496,-0.219768) (0.128496,-0.219768) HKL = ( 3, 3, 1) (0.14846,-0.201607) (0.14846,-0.201607) HKL = ( 3, 3, 2) (0.160503,-0.173424) (0.160503,-0.173424) HKL = ( 3, 4, 0) (0.166385,-0.169788) (0.166385,-0.169788) HKL = ( 4, -3, 0) (-0.163626,-0.337041) (-0.163626,-0.337041) HKL = ( 4, -2, 0) (-0.121904,-0.368944) (-0.121904,-0.368944) HKL = ( 4, -2, 1) (-0.0702958,-0.369952) (-0.0702958,-0.369952) HKL = ( 4, -2, 2) (-0.0170114,-0.351563) (-0.0170114,-0.351563) HKL = ( 4, -1, 0) (-0.0704287,-0.384618) (-0.0704287,-0.384618) HKL = ( 4, -1, 1) (-0.0190139,-0.378753) (-0.0190139,-0.378753) HKL = ( 4, -1, 2) (0.0317116,-0.353192) (0.0317116,-0.353192) HKL = ( 4, 0, 0) (-0.0127074,-0.382995) (-0.0127074,-0.382995) HKL = ( 4, 0, 1) (0.0359144,-0.370695) (0.0359144,-0.370695) HKL = ( 4, 0, 2) (0.0813664,-0.339274) (0.0813664,-0.339274) HKL = ( 4, 0, 3) (0.120551,-0.290872) (0.120551,-0.290872) HKL = ( 4, 1, 0) (0.0473262,-0.364186) (0.0473262,-0.364186) HKL = ( 4, 1, 1) (0.0907459,-0.346328) (0.0907459,-0.346328) HKL = ( 4, 1, 2) (0.128569,-0.310756) (0.128569,-0.310756) HKL = ( 4, 2, 0) (0.105581,-0.329473) (0.105581,-0.329473) HKL = ( 4, 2, 1) (0.141744,-0.30731) (0.141744,-0.30731) HKL = ( 4, 2, 2) (0.170103,-0.269583) (0.170103,-0.269583) HKL = ( 4, 3, 0) (0.158087,-0.281221) (0.158087,-0.281221) HKL = ( 5, 0, 0) (-0.0104078,-0.427175) (-0.0104078,-0.427175) done fft HKL = ( -2, -2, -2) 200 0.0015: 200 0.0015: 200 0.0015 HKL = ( -2, -2, -1) 199 207: 199 207: 199 207 HKL = ( -2, -2, 0) 198 54: 198 54: 198 54 HKL = ( -2, -2, 1) 36 252: 36 252: 36 252 HKL = ( -2, -2, 2) 37 99: 37 99: 37 99 HKL = ( -2, -1, -2) 195 315: 195 315: 195 315 HKL = ( -2, -1, -1) 194 162: 194 162: 194 162 HKL = ( -2, -1, 0) 193 9: 193 9: 193 9 HKL = ( -2, -1, 1) 40 360: 40 360: 40 360 HKL = ( -2, -1, 2) 41 207: 41 207: 41 207 HKL = ( -2, 0, -2) 190 270: 190 270: 190 270 HKL = ( -2, 0, -1) 189 117: 189 117: 189 117 HKL = ( -2, 0, 0) 188 324: 188 324: 188 324 HKL = ( -2, 0, 1) 44 108: 44 108: 44 108 HKL = ( -2, 0, 2) 45 315: 45 315: 45 315 HKL = ( -2, 1, -2) 185 225: 185 225: 185 225 HKL = ( -2, 1, -1) 184 72: 184 72: 184 72 HKL = ( -2, 1, 0) 183 279: 183 279: 183 279 HKL = ( -2, 1, 1) 48 216: 48 216: 48 216 HKL = ( -2, 1, 2) 49 63: 49 63: 49 63 HKL = ( -2, 2, -2) 180 180: 180 180: 180 180 HKL = ( -2, 2, -1) 179 27: 179 27: 179 27 HKL = ( -2, 2, 0) 178 234: 178 234: 178 234 HKL = ( -2, 2, 1) 52 324: 52 324: 52 324 HKL = ( -2, 2, 2) 53 171: 53 171: 53 171 HKL = ( -1, -2, -2) 161 153: 161 153: 161 153 HKL = ( -1, -2, -1) 160 0.000499: 160 0.000502: 160 0.000502 HKL = ( -1, -2, 0) 159 207: 159 207: 159 207 HKL = ( -1, -2, 1) 66 342: 66 342: 66 342 HKL = ( -1, -2, 2) 67 189: 67 189: 67 189 HKL = ( -1, -1, -2) 156 108: 156 108: 156 108 HKL = ( -1, -1, -1) 155 315: 155 315: 155 315 HKL = ( -1, -1, 0) 154 162: 154 162: 154 162 HKL = ( -1, -1, 1) 70 90: 70 90: 70 90 HKL = ( -1, -1, 2) 71 297: 71 297: 71 297 HKL = ( -1, 0, -2) 151 63: 151 63: 151 63 HKL = ( -1, 0, -1) 150 270: 150 270: 150 270 HKL = ( -1, 0, 0) 149 117: 149 117: 149 117 HKL = ( -1, 0, 1) 74 198: 74 198: 74 198 HKL = ( -1, 0, 2) 75 45: 75 45: 75 45 HKL = ( -1, 1, -2) 146 18: 146 18: 146 18 HKL = ( -1, 1, -1) 145 225: 145 225: 145 225 HKL = ( -1, 1, 0) 144 72: 144 72: 144 72 HKL = ( -1, 1, 1) 78 306: 78 306: 78 306 HKL = ( -1, 1, 2) 79 153: 79 153: 79 153 HKL = ( -1, 2, -2) 141 333: 141 333: 141 333 HKL = ( -1, 2, -1) 140 180: 140 180: 140 180 HKL = ( -1, 2, 0) 139 27: 139 27: 139 27 HKL = ( -1, 2, 1) 82 54: 82 54: 82 54 HKL = ( -1, 2, 2) 83 261: 83 261: 83 261 HKL = ( 0, -2, -2) 119 207: 119 207: 119 207 HKL = ( 0, -2, -1) 118 54: 118 54: 118 54 HKL = ( 0, -2, 0) 117 261: 117 261: 117 261 HKL = ( 0, -2, 1) 98 126: 98 126: 98 126 HKL = ( 0, -2, 2) 99 333: 99 333: 99 333 HKL = ( 0, -1, -2) 114 162: 114 162: 114 162 HKL = ( 0, -1, -1) 113 9: 113 9: 113 9 HKL = ( 0, -1, 0) 112 216: 112 216: 112 216 HKL = ( 0, -1, 1) 102 234: 102 234: 102 234 HKL = ( 0, -1, 2) 103 81: 103 81: 103 81 HKL = ( 0, 0, -2) 108 324: 108 324: 108 324 HKL = ( 0, 0, -1) 107 171: 107 171: 107 171 HKL = ( 0, 0, 1) 107 189: 107 189: 107 189 HKL = ( 0, 0, 2) 108 36: 108 36: 108 36 HKL = ( 0, 1, -2) 103 279: 103 279: 103 279 HKL = ( 0, 1, -1) 102 126: 102 126: 102 126 HKL = ( 0, 1, 0) 112 144: 112 144: 112 144 HKL = ( 0, 1, 1) 113 351: 113 351: 113 351 HKL = ( 0, 1, 2) 114 198: 114 198: 114 198 HKL = ( 0, 2, -2) 99 27: 99 27: 99 27 HKL = ( 0, 2, -1) 98 234: 98 234: 98 234 HKL = ( 0, 2, 0) 117 99: 117 99: 117 99 HKL = ( 0, 2, 1) 118 306: 118 306: 118 306 HKL = ( 0, 2, 2) 119 153: 119 153: 119 153 HKL = ( 1, -2, -2) 83 99: 83 99: 83 99 HKL = ( 1, -2, -1) 82 306: 82 306: 82 306 HKL = ( 1, -2, 0) 139 333: 139 333: 139 333 HKL = ( 1, -2, 1) 140 180: 140 180: 140 180 HKL = ( 1, -2, 2) 141 27: 141 27: 141 27 HKL = ( 1, -1, -2) 79 207: 79 207: 79 207 HKL = ( 1, -1, -1) 78 54: 78 54: 78 54 HKL = ( 1, -1, 0) 144 288: 144 288: 144 288 HKL = ( 1, -1, 1) 145 135: 145 135: 145 135 HKL = ( 1, -1, 2) 146 342: 146 342: 146 342 HKL = ( 1, 0, -2) 75 315: 75 315: 75 315 HKL = ( 1, 0, -1) 74 162: 74 162: 74 162 HKL = ( 1, 0, 0) 149 243: 149 243: 149 243 HKL = ( 1, 0, 1) 150 90: 150 90: 150 90 HKL = ( 1, 0, 2) 151 297: 151 297: 151 297 HKL = ( 1, 1, -2) 71 63: 71 63: 71 63 HKL = ( 1, 1, -1) 70 270: 70 270: 70 270 HKL = ( 1, 1, 0) 154 198: 154 198: 154 198 HKL = ( 1, 1, 1) 155 45: 155 45: 155 45 HKL = ( 1, 1, 2) 156 252: 156 252: 156 252 HKL = ( 1, 2, -2) 67 171: 67 171: 67 171 HKL = ( 1, 2, -1) 66 18: 66 18: 66 18 HKL = ( 1, 2, 0) 159 153: 159 153: 159 153 HKL = ( 1, 2, 1) 160 360: 160 360: 160 360 HKL = ( 1, 2, 2) 161 207: 161 207: 161 207 HKL = ( 2, -2, -2) 53 189: 53 189: 53 189 HKL = ( 2, -2, -1) 52 36: 52 36: 52 36 HKL = ( 2, -2, 0) 178 126: 178 126: 178 126 HKL = ( 2, -2, 1) 179 333: 179 333: 179 333 HKL = ( 2, -2, 2) 180 180: 180 180: 180 180 HKL = ( 2, -1, -2) 49 297: 49 297: 49 297 HKL = ( 2, -1, -1) 48 144: 48 144: 48 144 HKL = ( 2, -1, 0) 183 81: 183 81: 183 81 HKL = ( 2, -1, 1) 184 288: 184 288: 184 288 HKL = ( 2, -1, 2) 185 135: 185 135: 185 135 HKL = ( 2, 0, -2) 45 45: 45 45: 45 45 HKL = ( 2, 0, -1) 44 252: 44 252: 44 252 HKL = ( 2, 0, 0) 188 36: 188 36: 188 36 HKL = ( 2, 0, 1) 189 243: 189 243: 189 243 HKL = ( 2, 0, 2) 190 90: 190 90: 190 90 HKL = ( 2, 1, -2) 41 153: 41 153: 41 153 HKL = ( 2, 1, -1) 40 0.000125: 40 0.000122: 40 0.000127 HKL = ( 2, 1, 0) 193 351: 193 351: 193 351 HKL = ( 2, 1, 1) 194 198: 194 198: 194 198 HKL = ( 2, 1, 2) 195 45: 195 45: 195 45 HKL = ( 2, 2, -2) 37 261: 37 261: 37 261 HKL = ( 2, 2, -1) 36 108: 36 108: 36 108 HKL = ( 2, 2, 0) 198 306: 198 306: 198 306 HKL = ( 2, 2, 1) 199 153: 199 153: 199 153 HKL = ( 2, 2, 2) 200 360: 200 360: 200 360 0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491 0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739 0.225 0.111 0.225 -0.111 -0.225 0.112 0.111 0.338 0.166 0.337 -0.166 -0.337 0.166 0.165 0.506 0.245 0.506 -0.245 -0.506 0.245 0.244 0.759 0.355 0.759 -0.355 -0.759 0.355 0.354 1.14 0.494 1.14 -0.494 -1.14 0.494 0.494 1.71 0.644 1.71 -0.644 -1.71 0.644 0.644 2.56 0.771 2.56 -0.771 -2.56 0.772 0.771 3.84 0.858 3.84 -0.858 -3.84 0.884 0.858 5.77 0.91 5.77 -0.91 -5.77 0.938 0.91 8.65 0.94 8.65 -0.94 -8.65 1.45 0.94 13 0.959 13 -0.959 -13 1.69 0.959 19.5 0.972 19.5 -0.972 -19.5 1.44 0.972 29.2 0.981 29.2 -0.981 -29.2 1.28 0.981 43.8 0.987 43.8 -0.987 -43.8 1.18 0.987 0.1 0.496 0.0498 0.0107 0.496 -0.0498 0.0107 0.0323 0.499 0.0161 0.00849 0.499 -0.0161 0.00849 0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828 0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826 0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826 0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826 0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826 0HKL = ( -4, -2, 1) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 1HKL = ( -4, -2, 2) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 2HKL = ( -4, -1, 1) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 3HKL = ( -4, -1, 2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 4HKL = ( -4, 0, 1) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 5HKL = ( -4, 0, 2) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 6HKL = ( -4, 0, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 7HKL = ( -4, 1, 1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 8HKL = ( -4, 1, 2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 9HKL = ( -4, 2, 1) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 10HKL = ( -4, 2, 2) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 11HKL = ( -3, -3, 1) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 12HKL = ( -3, -3, 2) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 13HKL = ( -3, -2, 1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 14HKL = ( -3, -2, 2) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 15HKL = ( -3, -2, 3) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 16HKL = ( -3, -1, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 17HKL = ( -3, -1, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 18HKL = ( -3, -1, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 19HKL = ( -3, 0, 1) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 20HKL = ( -3, 0, 2) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 21HKL = ( -3, 0, 3) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 22HKL = ( -3, 0, 4) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 23HKL = ( -3, 1, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 24HKL = ( -3, 1, 2) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 25HKL = ( -3, 1, 3) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 26HKL = ( -3, 2, 1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 27HKL = ( -3, 2, 2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 28HKL = ( -3, 2, 3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 29HKL = ( -3, 3, 1) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 30HKL = ( -3, 3, 2) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 31HKL = ( -2, -4, 1) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 32HKL = ( -2, -4, 2) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 33HKL = ( -2, -3, 1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 34HKL = ( -2, -3, 2) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 35HKL = ( -2, -3, 3) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 36HKL = ( -2, -2, 1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 37HKL = ( -2, -2, 2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 38HKL = ( -2, -2, 3) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 39HKL = ( -2, -2, 4) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 40HKL = ( -2, -1, 1) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 41HKL = ( -2, -1, 2) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 42HKL = ( -2, -1, 3) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 43HKL = ( -2, -1, 4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 44HKL = ( -2, 0, 1) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 45HKL = ( -2, 0, 2) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 46HKL = ( -2, 0, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 47HKL = ( -2, 0, 4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 48HKL = ( -2, 1, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 49HKL = ( -2, 1, 2) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 50HKL = ( -2, 1, 3) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 51HKL = ( -2, 1, 4) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 52HKL = ( -2, 2, 1) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 53HKL = ( -2, 2, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 54HKL = ( -2, 2, 3) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 55HKL = ( -2, 2, 4) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 56HKL = ( -2, 3, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 57HKL = ( -2, 3, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 58HKL = ( -2, 3, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 59HKL = ( -2, 4, 1) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 60HKL = ( -2, 4, 2) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 61HKL = ( -1, -4, 1) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 62HKL = ( -1, -4, 2) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 63HKL = ( -1, -3, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 64HKL = ( -1, -3, 2) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 65HKL = ( -1, -3, 3) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 66HKL = ( -1, -2, 1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 67HKL = ( -1, -2, 2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 68HKL = ( -1, -2, 3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 69HKL = ( -1, -2, 4) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 70HKL = ( -1, -1, 1) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 71HKL = ( -1, -1, 2) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 72HKL = ( -1, -1, 3) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 73HKL = ( -1, -1, 4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 74HKL = ( -1, 0, 1) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 75HKL = ( -1, 0, 2) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 76HKL = ( -1, 0, 3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 77HKL = ( -1, 0, 4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 78HKL = ( -1, 1, 1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 79HKL = ( -1, 1, 2) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 80HKL = ( -1, 1, 3) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 81HKL = ( -1, 1, 4) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 82HKL = ( -1, 2, 1) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 83HKL = ( -1, 2, 2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 84HKL = ( -1, 2, 3) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 85HKL = ( -1, 2, 4) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 86HKL = ( -1, 3, 1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 87HKL = ( -1, 3, 2) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 88HKL = ( -1, 3, 3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 89HKL = ( -1, 4, 1) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 90HKL = ( -1, 4, 2) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 91HKL = ( 0, -4, 1) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 92HKL = ( 0, -4, 2) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 93HKL = ( 0, -4, 3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 94HKL = ( 0, -3, 1) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 95HKL = ( 0, -3, 2) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 96HKL = ( 0, -3, 3) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 97HKL = ( 0, -3, 4) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 98HKL = ( 0, -2, 1) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 99HKL = ( 0, -2, 2) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 100HKL = ( 0, -2, 3) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 101HKL = ( 0, -2, 4) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 102HKL = ( 0, -1, 1) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 103HKL = ( 0, -1, 2) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 104HKL = ( 0, -1, 3) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 105HKL = ( 0, -1, 4) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 106HKL = ( 0, 0, 0) : 0 0.65 : 0.775 -4.75e-17 : 3.3e-17 0.65 107HKL = ( 0, 0, 1) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 108HKL = ( 0, 0, 2) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 109HKL = ( 0, 0, 3) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 110HKL = ( 0, 0, 4) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 111HKL = ( 0, 0, 5) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 112HKL = ( 0, 1, 0) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 113HKL = ( 0, 1, 1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 114HKL = ( 0, 1, 2) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 115HKL = ( 0, 1, 3) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 116HKL = ( 0, 1, 4) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 117HKL = ( 0, 2, 0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 118HKL = ( 0, 2, 1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 119HKL = ( 0, 2, 2) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 120HKL = ( 0, 2, 3) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 121HKL = ( 0, 2, 4) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 122HKL = ( 0, 3, 0) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 123HKL = ( 0, 3, 1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 124HKL = ( 0, 3, 2) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 125HKL = ( 0, 3, 3) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 126HKL = ( 0, 3, 4) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 127HKL = ( 0, 4, 0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 128HKL = ( 0, 4, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 129HKL = ( 0, 4, 2) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 130HKL = ( 0, 4, 3) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 131HKL = ( 0, 5, 0) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 132HKL = ( 1, -4, 0) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 133HKL = ( 1, -4, 1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 134HKL = ( 1, -4, 2) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 135HKL = ( 1, -3, 0) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 136HKL = ( 1, -3, 1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 137HKL = ( 1, -3, 2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 138HKL = ( 1, -3, 3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 139HKL = ( 1, -2, 0) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 140HKL = ( 1, -2, 1) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 141HKL = ( 1, -2, 2) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 142HKL = ( 1, -2, 3) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 143HKL = ( 1, -2, 4) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 144HKL = ( 1, -1, 0) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 145HKL = ( 1, -1, 1) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 146HKL = ( 1, -1, 2) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 147HKL = ( 1, -1, 3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 148HKL = ( 1, -1, 4) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 149HKL = ( 1, 0, 0) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 150HKL = ( 1, 0, 1) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 151HKL = ( 1, 0, 2) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 152HKL = ( 1, 0, 3) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 153HKL = ( 1, 0, 4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 154HKL = ( 1, 1, 0) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 155HKL = ( 1, 1, 1) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 156HKL = ( 1, 1, 2) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 157HKL = ( 1, 1, 3) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 158HKL = ( 1, 1, 4) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 159HKL = ( 1, 2, 0) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 160HKL = ( 1, 2, 1) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 161HKL = ( 1, 2, 2) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 162HKL = ( 1, 2, 3) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 163HKL = ( 1, 2, 4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 164HKL = ( 1, 3, 0) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 165HKL = ( 1, 3, 1) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 166HKL = ( 1, 3, 2) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 167HKL = ( 1, 3, 3) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 168HKL = ( 1, 4, 0) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 169HKL = ( 1, 4, 1) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 170HKL = ( 1, 4, 2) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 171HKL = ( 2, -4, 0) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 172HKL = ( 2, -4, 1) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 173HKL = ( 2, -4, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 174HKL = ( 2, -3, 0) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 175HKL = ( 2, -3, 1) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 176HKL = ( 2, -3, 2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 177HKL = ( 2, -3, 3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 178HKL = ( 2, -2, 0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 179HKL = ( 2, -2, 1) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 180HKL = ( 2, -2, 2) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 181HKL = ( 2, -2, 3) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 182HKL = ( 2, -2, 4) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 183HKL = ( 2, -1, 0) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 184HKL = ( 2, -1, 1) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 185HKL = ( 2, -1, 2) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 186HKL = ( 2, -1, 3) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 187HKL = ( 2, -1, 4) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 188HKL = ( 2, 0, 0) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 189HKL = ( 2, 0, 1) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 190HKL = ( 2, 0, 2) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 191HKL = ( 2, 0, 3) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 192HKL = ( 2, 0, 4) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 193HKL = ( 2, 1, 0) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 194HKL = ( 2, 1, 1) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 195HKL = ( 2, 1, 2) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 196HKL = ( 2, 1, 3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 197HKL = ( 2, 1, 4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 198HKL = ( 2, 2, 0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 199HKL = ( 2, 2, 1) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 200HKL = ( 2, 2, 2) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 201HKL = ( 2, 2, 3) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 202HKL = ( 2, 2, 4) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 203HKL = ( 2, 3, 0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 204HKL = ( 2, 3, 1) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 205HKL = ( 2, 3, 2) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 206HKL = ( 2, 3, 3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 207HKL = ( 2, 4, 0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 208HKL = ( 2, 4, 1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 209HKL = ( 2, 4, 2) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 210HKL = ( 3, -4, 0) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 211HKL = ( 3, -3, 0) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 212HKL = ( 3, -3, 1) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 213HKL = ( 3, -3, 2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 214HKL = ( 3, -2, 0) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 215HKL = ( 3, -2, 1) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 216HKL = ( 3, -2, 2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 217HKL = ( 3, -2, 3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 218HKL = ( 3, -1, 0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 219HKL = ( 3, -1, 1) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 220HKL = ( 3, -1, 2) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 221HKL = ( 3, -1, 3) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 222HKL = ( 3, 0, 0) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 223HKL = ( 3, 0, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 224HKL = ( 3, 0, 2) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 225HKL = ( 3, 0, 3) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 226HKL = ( 3, 0, 4) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 227HKL = ( 3, 1, 0) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 228HKL = ( 3, 1, 1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 229HKL = ( 3, 1, 2) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 230HKL = ( 3, 1, 3) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 231HKL = ( 3, 2, 0) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 232HKL = ( 3, 2, 1) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 233HKL = ( 3, 2, 2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 234HKL = ( 3, 2, 3) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 235HKL = ( 3, 3, 0) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 236HKL = ( 3, 3, 1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 237HKL = ( 3, 3, 2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 238HKL = ( 3, 4, 0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 239HKL = ( 4, -3, 0) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 240HKL = ( 4, -2, 0) : 0 0.05 : 0.101 1.32e-09 : 1.24e-08 0.0502 241HKL = ( 4, -2, 1) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 242HKL = ( 4, -2, 2) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 243HKL = ( 4, -1, 0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 244HKL = ( 4, -1, 1) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 245HKL = ( 4, -1, 2) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 246HKL = ( 4, 0, 0) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 247HKL = ( 4, 0, 1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 248HKL = ( 4, 0, 2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 249HKL = ( 4, 0, 3) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 250HKL = ( 4, 1, 0) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 251HKL = ( 4, 1, 1) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 252HKL = ( 4, 1, 2) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 253HKL = ( 4, 2, 0) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 254HKL = ( 4, 2, 1) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 255HKL = ( 4, 2, 2) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 256HKL = ( 4, 3, 0) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 257HKL = ( 5, 0, 0) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 Enter spacegroup: 146 9 3 R 3 0: x, y, z 1: -x+y, -x, z 2: -y, x-y, z 3: x+2/3, y+1/3, z+1/3 4: -x+y+2/3, -x+1/3, z+1/3 5: -y+2/3, x-y+1/3, z+1/3 6: x+1/3, y+2/3, z+2/3 7: -x+y+1/3, -x+2/3, z+2/3 8: -y+1/3, x-y+2/3, z+2/3 Cell ( 100, 100, 100, 90, 90, 90) Vol1e+06 Orth mat | 100, 6.123e-15, 6.123e-15| | 0, 100, 1.608e-14| | 0, 0, 100| Frac mat | 0.01,-6.123e-19,-6.123e-19| | 0, 0.01,-1.608e-18| | 0, 0, 0.01| Prod mat | 1, 1.661e-33, 0| | 0, 1, 4.622e-33| | 0, 0, 1| Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12 Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20 146 9 3 R 3 0: x, y, z 1: -x+y, -x, z 2: -y, x-y, z 3: x+2/3, y+1/3, z+1/3 4: -x+y+2/3, -x+1/3, z+1/3 5: -y+2/3, x-y+1/3, z+1/3 6: x+1/3, y+2/3, z+2/3 7: -x+y+1/3, -x+2/3, z+2/3 8: -y+1/3, x-y+2/3, z+2/3 /spgr /spgr/cell /spgr/cell/hkl /spgr/cell/hkl/myfphi /spgr/cell/hkl/myfphi2 /spgr/cell/hkl/myfsig /spgr/cell2 F_phi F_sigF 9 1 0=0 1=1 2=2 3=3 4=4 5=5 6=6 7=7 8=8 9=9 10=10 11=11 12=12 13=13 14=14 15=15 16=16 17=17 18=18 19=19 20=20 21=21 22=22 23=23 24=24 25=25 26=26 27=27 28=28 29=29 30=30 31=31 32=32 33=33 34=34 35=35 36=36 37=37 38=38 39=39 (-1,-1,0) 14 18.0001 (-1,0,-1) 3 99 (-1,1,1) 3 261 (0,-1,1) 3 261 (0,0,0) 0 0 (0,1,-1) 3 99 (1,-1,-1) 3 99 (1,0,1) 3 261 (1,1,0) 14 342 done fft uvw = ( -1, -1, -1) 5.89274e-06 0.000156491 uvw = ( -1, -1, 0) -3.75196e-05 -0.000117733 uvw = ( -1, -1, 1) -7.17164e-05 -0.000263674 uvw = ( -1, 0, -1) 8.05979e-05 0.000212588 uvw = ( -1, 0, 0) -3.27228e-05 -8.29749e-05 uvw = ( -1, 0, 1) -0.000104683 -0.000242813 uvw = ( -1, 1, -1) 4.56954e-07 -2.57473e-05 uvw = ( -1, 1, 0) -9.86336e-05 -0.000133576 uvw = ( -1, 1, 1) -0.000138529 -0.000200003 uvw = ( 0, -1, -1) 6.35287e-05 0.000212588 uvw = ( 0, -1, 0) -3.92746e-05 -8.2975e-05 uvw = ( 0, -1, 1) -8.58521e-05 -0.000242813 uvw = ( 0, 0, -1) 9.38959e-05 0.000282924 uvw = ( 0, 0, 0) -4.00008e-05 -0.000116439 uvw = ( 0, 0, 1) -0.000108615 -0.000322042 uvw = ( 0, 1, -1) 1.9363e-06 0.000156491 uvw = ( 0, 1, 0) -8.55388e-05 -0.000117734 uvw = ( 0, 1, 1) -0.000112126 -0.000263674 uvw = ( 1, -1, -1) 0.000142664 0.000110564 uvw = ( 1, -1, 0) -8.03986e-06 -1.84376e-05 uvw = ( 1, -1, 1) -8.1741e-05 -9.52161e-05 uvw = ( 1, 0, -1) 0.000147426 0.000156491 uvw = ( 1, 0, 0) 1.76088e-06 -0.000117734 uvw = ( 1, 0, 1) -8.36358e-05 -0.000263674 uvw = ( 1, 1, -1) 6.72258e-05 0.000212588 uvw = ( 1, 1, 0) -1.45415e-05 -8.29749e-05 uvw = ( 1, 1, 1) -5.6082e-05 -0.000242813 HKL = ( 0, 0, 0) (-0.0429592,-0) (-0.0429592,0) HKL = ( 0, 0, 3) (-0.0378878,-0.0739947) (-0.0378878,-0.0739947) HKL = ( 0, 1, -4) (-0.0320605,0.0847608) (-0.0320605,0.0847608) HKL = ( 0, 1, -1) (-0.0406773,0.020628) (-0.0406773,0.020628) HKL = ( 0, 1, 2) (-0.0400787,-0.0568374) (-0.0400787,-0.0568374) HKL = ( 0, 2, -2) (-0.0343158,0.0376177) (-0.0343158,0.0376177) HKL = ( 0, 2, 1) (-0.0378491,-0.0364595) (-0.0378491,-0.0364595) HKL = ( 0, 2, 4) (-0.0326234,-0.0915921) (-0.0326234,-0.091592) HKL = ( 0, 3, -3) (-0.0252059,0.048177) (-0.0252059,0.048177) HKL = ( 0, 3, 0) (-0.0313509,-0.0165612) (-0.0313509,-0.0165612) HKL = ( 0, 3, 3) (-0.030634,-0.0750103) (-0.030634,-0.0750103) HKL = ( 0, 4, -1) (-0.0216617,-0.000499976) (-0.0216617,-0.000499977) HKL = ( 0, 4, 2) (-0.0244542,-0.0558743) (-0.0244542,-0.0558743) HKL = ( 1, 1, -3) (-0.0377701,0.0740122) (-0.0377701,0.0740122) HKL = ( 1, 1, 0) (-0.041312,0.00339454) (-0.041312,0.00339454) HKL = ( 1, 1, 3) (-0.0351556,-0.0688539) (-0.0351556,-0.0688539) HKL = ( 1, 2, -4) (-0.0306578,0.0808533) (-0.0306578,0.0808533) HKL = ( 1, 2, -1) (-0.0373509,0.021999) (-0.0373509,0.021999) HKL = ( 1, 2, 2) (-0.0356332,-0.0506492) (-0.0356332,-0.0506492) HKL = ( 1, 3, -2) (-0.0297068,0.035541) (-0.0297068,0.035541) HKL = ( 1, 3, 1) (-0.0317861,-0.0311862) (-0.0317861,-0.0311862) HKL = ( 1, 4, 0) (-0.0240558,-0.013941) (-0.0240558,-0.013941) HKL = ( 2, 1, -2) (-0.0400138,0.0586201) (-0.0400138,0.0586201) HKL = ( 2, 1, 1) (-0.0378726,-0.0124029) (-0.0378726,-0.0124029) HKL = ( 2, 1, 4) (-0.0274123,-0.0742552) (-0.0274123,-0.0742552) HKL = ( 2, 2, -3) (-0.0347526,0.0686208) (-0.0347526,0.0686208) HKL = ( 2, 2, 0) (-0.0366893,0.00583548) (-0.0366893,0.00583548) HKL = ( 2, 2, 3) (-0.0301688,-0.0597746) (-0.0301688,-0.0597746) HKL = ( 2, 3, -1) (-0.0313882,0.0206901) (-0.0313882,0.0206901) HKL = ( 2, 3, 2) (-0.0291174,-0.0425985) (-0.0291174,-0.0425985) HKL = ( 2, 4, -2) (-0.0229644,0.0298212) (-0.0229644,0.0298212) HKL = ( 2, 4, 1) (-0.0240424,-0.025987) (-0.0240424,-0.025987) HKL = ( 3, 1, -1) (-0.0383288,0.0418166) (-0.0383288,0.0418167) HKL = ( 3, 1, 2) (-0.031028,-0.0237018) (-0.031028,-0.0237018) HKL = ( 3, 2, -2) (-0.0355606,0.0532176) (-0.0355606,0.0532176) HKL = ( 3, 2, 1) (-0.0324902,-0.00766256) (-0.0324902,-0.00766256) HKL = ( 3, 3, 0) (-0.0299709,0.00662774) (-0.0299709,0.00662774) HKL = ( 4, 1, 0) (-0.0330234,0.0269502) (-0.0330234,0.0269502) HKL = ( 4, 2, -1) (-0.0329105,0.0378562) (-0.0329105,0.0378562) HKL = ( 4, 2, 2) (-0.0255757,-0.0159924) (-0.0255757,-0.0159924) done fft HKL = ( -2, -2, 0) 26 18: 26 18: 26 18 HKL = ( -2, -1, -1) 23 279: 23 279: 23 279 HKL = ( -2, -1, 2) 22 126: 22 126: 22 126 HKL = ( -2, 0, -2) 5 315: 5 315: 5 315 HKL = ( -2, 0, 1) 6 162: 6 162: 6 162 HKL = ( -2, 1, 0) 14 18: 14 18: 14 18 HKL = ( -2, 2, -1) 6 198: 6 198: 6 198 HKL = ( -2, 2, 2) 5 45: 5 45: 5 45 HKL = ( -1, -2, -2) 18 234: 18 234: 18 234 HKL = ( -1, -2, 1) 17 81: 17 81: 17 81 HKL = ( -1, -1, 0) 14 342: 14 342: 14 342 HKL = ( -1, 0, -1) 3 261: 3 261: 3 261 HKL = ( -1, 0, 2) 4 108: 4 108: 4 108 HKL = ( -1, 1, -2) 4 252: 4 252: 4 252 HKL = ( -1, 1, 1) 3 99: 3 99: 3 99 HKL = ( -1, 2, 0) 14 342: 14 342: 14 342 HKL = ( 0, -2, -1) 6 198: 6 198: 6 198 HKL = ( 0, -2, 2) 5 45: 5 45: 5 45 HKL = ( 0, -1, -2) 4 252: 4 252: 4 252 HKL = ( 0, -1, 1) 3 99: 3 99: 3 99 HKL = ( 0, 1, -1) 3 261: 3 261: 3 261 HKL = ( 0, 1, 2) 4 108: 4 108: 4 108 HKL = ( 0, 2, -2) 5 315: 5 315: 5 315 HKL = ( 0, 2, 1) 6 162: 6 162: 6 162 HKL = ( 1, -2, 0) 14 18: 14 18: 14 18 HKL = ( 1, -1, -1) 3 261: 3 261: 3 261 HKL = ( 1, -1, 2) 4 108: 4 108: 4 108 HKL = ( 1, 0, -2) 4 252: 4 252: 4 252 HKL = ( 1, 0, 1) 3 99: 3 99: 3 99 HKL = ( 1, 1, 0) 14 18: 14 18: 14 18 HKL = ( 1, 2, -1) 17 279: 17 279: 17 279 HKL = ( 1, 2, 2) 18 126: 18 126: 18 126 HKL = ( 2, -2, -2) 5 315: 5 315: 5 315 HKL = ( 2, -2, 1) 6 162: 6 162: 6 162 HKL = ( 2, -1, 0) 14 342: 14 342: 14 342 HKL = ( 2, 0, -1) 6 198: 6 198: 6 198 HKL = ( 2, 0, 2) 5 45: 5 45: 5 45 HKL = ( 2, 1, -2) 22 234: 22 234: 22 234 HKL = ( 2, 1, 1) 23 81: 23 81: 23 81 HKL = ( 2, 2, 0) 26 342: 26 342: 26 342 0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491 0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739 0.225 0.111 0.225 -0.111 -0.225 0.112 0.111 0.338 0.166 0.337 -0.166 -0.337 0.166 0.165 0.506 0.245 0.506 -0.245 -0.506 0.245 0.244 0.759 0.355 0.759 -0.355 -0.759 0.355 0.354 1.14 0.494 1.14 -0.494 -1.14 0.494 0.494 1.71 0.644 1.71 -0.644 -1.71 0.644 0.644 2.56 0.771 2.56 -0.771 -2.56 0.772 0.771 3.84 0.858 3.84 -0.858 -3.84 0.884 0.858 5.77 0.91 5.77 -0.91 -5.77 0.938 0.91 8.65 0.94 8.65 -0.94 -8.65 1.45 0.94 13 0.959 13 -0.959 -13 1.69 0.959 19.5 0.972 19.5 -0.972 -19.5 1.44 0.972 29.2 0.981 29.2 -0.981 -29.2 1.28 0.981 43.8 0.987 43.8 -0.987 -43.8 1.18 0.987 0.1 0.496 0.0498 0.0107 0.496 -0.0498 0.0107 0.0323 0.499 0.0161 0.00849 0.499 -0.0161 0.00849 0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828 0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826 0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826 0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826 0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826 0HKL = ( 0, 0, 0) : 0 0.05 : 0.05 -3.06e-18 : 1.16e-15 0.05 1HKL = ( 0, 0, 3) : 0.157 0.15 : 0.302 0.0478 : 0.157 0.151 2HKL = ( 0, 1, -4) : 0.314 0.25 : 0.493 0.16 : 0.314 0.251 3HKL = ( 0, 1, -1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35 4HKL = ( 0, 1, 2) : 0.628 0.45 : 0.815 0.592 : 0.628 0.449 5HKL = ( 0, 2, -2) : 0.785 0.55 : 0.935 0.935 : 0.785 0.549 6HKL = ( 0, 2, 1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65 7HKL = ( 0, 2, 4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751 8HKL = ( 0, 3, -3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.849 9HKL = ( 0, 3, 0) : 1.41 0.95 : 1.65 10.4 : 1.41 0.951 10HKL = ( 0, 3, 3) : 1.57 0.05 : -3.45e-09 0.101 : 1.57 0.0502 11HKL = ( 0, 4, -1) : 1.73 0.15 : -0.0478 0.302 : 1.73 0.151 12HKL = ( 0, 4, 2) : 1.88 0.25 : -0.16 0.493 : 1.88 0.251 13HKL = ( 1, 1, -3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35 14HKL = ( 1, 1, 0) : 2.2 0.45 : -0.592 0.815 : 2.2 0.449 15HKL = ( 1, 1, 3) : 2.36 0.55 : -0.935 0.935 : 2.36 0.549 16HKL = ( 1, 2, -4) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65 17HKL = ( 1, 2, -1) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751 18HKL = ( 1, 2, 2) : 2.83 0.85 : -3.49 1.13 : 2.83 0.849 19HKL = ( 1, 3, -2) : 2.98 0.95 : -10.4 1.65 : 2.98 0.951 20HKL = ( 1, 3, 1) : 3.14 0.05 : -0.101 -1.54e-08 : -3.14 0.0502 21HKL = ( 1, 4, 0) : 3.3 0.15 : -0.302 -0.0478 : -2.98 0.151 22HKL = ( 2, 1, -2) : 3.46 0.25 : -0.493 -0.16 : -2.83 0.251 23HKL = ( 2, 1, 1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35 24HKL = ( 2, 1, 4) : 3.77 0.45 : -0.815 -0.592 : -2.51 0.449 25HKL = ( 2, 2, -3) : 3.93 0.55 : -0.935 -0.935 : -2.36 0.549 26HKL = ( 2, 2, 0) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65 27HKL = ( 2, 2, 3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751 28HKL = ( 2, 3, -1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.849 29HKL = ( 2, 3, 2) : 4.56 0.95 : -1.65 -10.4 : -1.73 0.951 30HKL = ( 2, 4, -2) : 4.71 0.05 : -3.99e-09 -0.101 : -1.57 0.0502 31HKL = ( 2, 4, 1) : 4.87 0.15 : 0.0478 -0.302 : -1.41 0.151 32HKL = ( 3, 1, -1) : 5.03 0.25 : 0.16 -0.493 : -1.26 0.251 33HKL = ( 3, 1, 2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35 34HKL = ( 3, 2, -2) : 5.34 0.45 : 0.592 -0.815 : -0.942 0.449 35HKL = ( 3, 2, 1) : 5.5 0.55 : 0.935 -0.935 : -0.785 0.549 36HKL = ( 3, 3, 0) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65 37HKL = ( 4, 1, 0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751 38HKL = ( 4, 2, -1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.849 39HKL = ( 4, 2, 2) : 6.13 0.95 : 10.4 -1.65 : -0.157 0.951 Enter spacegroup: 1 1 1 P 1 0: x, y, z 1 0 0 3825 1 0 1 3825 1 0 2 3825 1 0 3 3825 1 0 4 3825 1 0 5 3825 1 0 6 3825 1 0 7 3825 1 0 8 3825 P 1 -0.0001 -0.0001 -0.0001 0.9999 0.9999 0.9999 0 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 1 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 2 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 3 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 4 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 5 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 6 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 7 0 11111111 1 11111111 2 11111111 3 11111111 4 11111111 5 11111111 6 11111111 7 11111111 512 512 512 1 N 512 0 0 0 1 2 3 4 5 6 7 1 10 11 12 13 14 15 16 17 2 20 21 22 23 24 25 26 27 3 30 31 32 33 34 35 36 37 4 40 41 42 43 44 45 46 47 5 50 51 52 53 54 55 56 57 6 60 61 62 63 64 65 66 67 7 70 71 72 73 74 75 76 77 1 0 100 101 102 103 104 105 106 107 1 110 111 112 113 114 115 116 117 2 120 121 122 123 124 125 126 127 3 130 131 132 133 134 135 136 137 4 140 141 142 143 144 145 146 147 5 150 151 152 153 154 155 156 157 6 160 161 162 163 164 165 166 167 7 170 171 172 173 174 175 176 177 2 0 200 201 202 203 204 205 206 207 1 210 211 212 213 214 215 216 217 2 220 221 222 223 224 225 226 227 3 230 231 232 233 234 235 236 237 4 240 241 242 243 244 245 246 247 5 250 251 252 253 254 255 256 257 6 260 261 262 263 264 265 266 267 7 270 271 272 273 274 275 276 277 3 0 300 301 302 303 304 305 306 307 1 310 311 312 313 314 315 316 317 2 320 321 322 323 324 325 326 327 3 330 331 332 333 334 335 336 337 4 340 341 342 343 344 345 346 347 5 350 351 352 353 354 355 356 357 6 360 361 362 363 364 365 366 367 7 370 371 372 373 374 375 376 377 4 0 400 401 402 403 404 405 406 407 1 410 411 412 413 414 415 416 417 2 420 421 422 423 424 425 426 427 3 430 431 432 433 434 435 436 437 4 440 441 442 443 444 445 446 447 5 450 451 452 453 454 455 456 457 6 460 461 462 463 464 465 466 467 7 470 471 472 473 474 475 476 477 5 0 500 501 502 503 504 505 506 507 1 510 511 512 513 514 515 516 517 2 520 521 522 523 524 525 526 527 3 530 531 532 533 534 535 536 537 4 540 541 542 543 544 545 546 547 5 550 551 552 553 554 555 556 557 6 560 561 562 563 564 565 566 567 7 570 571 572 573 574 575 576 577 6 0 600 601 602 603 604 605 606 607 1 610 611 612 613 614 615 616 617 2 620 621 622 623 624 625 626 627 3 630 631 632 633 634 635 636 637 4 640 641 642 643 644 645 646 647 5 650 651 652 653 654 655 656 657 6 660 661 662 663 664 665 666 667 7 670 671 672 673 674 675 676 677 7 0 700 701 702 703 704 705 706 707 1 710 711 712 713 714 715 716 717 2 720 721 722 723 724 725 726 727 3 730 731 732 733 734 735 736 737 4 740 741 742 743 744 745 746 747 5 750 751 752 753 754 755 756 757 6 760 761 762 763 764 765 766 767 7 770 771 772 773 774 775 776 777 Enter spacegroup: 19 4 4 P 2ac 2ab 0: x, y, z 1: x+1/2, -y+1/2, -z 2: -x, y+1/2, -z+1/2 3: -x+1/2, -y, z+1/2 1 0 0 0 1 0 1 90 1 0 2 0 1 0 3 90 1 0 4 0 1 0 5 90 1 0 6 0 1 0 7 90 1 0 8 0 P 21 21 21 -0.0001 -0.0001 -0.0001 0.9999 0.2501 0.9999 0 0 11111111 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 1 0 11111111 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 2 0 11110000 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 3 0 00000000 1 11111111 2 11111111 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 4 0 00000000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 5 0 11111111 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 6 0 11110000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 7 0 00000000 1 11111111 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 512 512 128 4 N 512 0 0 0 1 2 3 4 5 6 7 1 10 11 12 13 14 15 16 17 2 20 21 22 23 24 25 26 27 3 410 417 416 415 414 413 412 411 4 4 3 2 1 0 7 6 5 5 14 13 12 11 10 17 16 15 6 24 23 22 21 20 27 26 25 7 414 415 416 417 410 411 412 413 1 0 100 101 102 103 104 105 106 107 1 110 111 112 113 114 115 116 117 2 120 121 122 123 124 125 126 127 3 510 517 516 515 514 513 512 511 4 500 507 506 505 504 503 502 501 5 714 713 712 711 710 717 716 715 6 324 325 326 327 320 321 322 323 7 314 315 316 317 310 311 312 313 2 0 200 201 202 203 200 201 202 203 1 210 211 212 213 214 215 216 217 2 220 221 222 223 224 225 226 227 3 610 617 616 615 614 613 612 611 4 600 603 602 601 600 603 602 601 5 614 613 612 611 610 617 616 615 6 224 225 226 227 220 221 222 223 7 214 215 216 217 210 211 212 213 3 0 104 105 106 107 100 101 102 103 1 310 311 312 313 314 315 316 317 2 320 321 322 323 324 325 326 327 3 710 717 716 715 714 713 712 711 4 504 503 502 501 500 507 506 505 5 514 513 512 511 510 517 516 515 6 124 125 126 127 120 121 122 123 7 114 115 116 117 110 111 112 113 4 0 4 5 6 7 0 1 2 3 1 410 411 412 413 414 415 416 417 2 20 27 26 25 24 23 22 21 3 10 17 16 15 14 13 12 11 4 0 7 6 5 4 3 2 1 5 414 413 412 411 410 417 416 415 6 24 25 26 27 20 21 22 23 7 14 15 16 17 10 11 12 13 5 0 500 501 502 503 504 505 506 507 1 510 511 512 513 514 515 516 517 2 120 127 126 125 124 123 122 121 3 110 117 116 115 114 113 112 111 4 100 107 106 105 104 103 102 101 5 314 313 312 311 310 317 316 315 6 324 323 322 321 320 327 326 325 7 714 715 716 717 710 711 712 713 6 0 600 601 602 603 600 601 602 603 1 610 611 612 613 614 615 616 617 2 220 227 226 225 224 223 222 221 3 210 217 216 215 214 213 212 211 4 200 203 202 201 200 203 202 201 5 214 213 212 211 210 217 216 215 6 224 223 222 221 220 227 226 225 7 614 615 616 617 610 611 612 613 7 0 504 505 506 507 500 501 502 503 1 710 711 712 713 714 715 716 717 2 320 327 326 325 324 323 322 321 3 310 317 316 315 314 313 312 311 4 104 103 102 101 100 107 106 105 5 114 113 112 111 110 117 116 115 6 124 123 122 121 120 127 126 125 7 514 515 516 517 510 511 512 513 Enter spacegroup: 210 96 24 F 4d 2 3 0: x, y, z 1: -y+1/4, x+1/4, z+1/4 2: y+1/4, x+1/4, -z+1/4 3: -y+1/4, -x+1/4, -z+1/4 4: x, -y, -z 5: -x, y, -z 6: -x+1/4, -z+1/4, -y+1/4 7: -z, x, -y 8: z, -x, -y 9: x+1/4, z+1/4, -y+1/4 10: y, -z, -x 11: -z+1/4, -y+1/4, -x+1/4 12: z+1/4, y+1/4, -x+1/4 13: -y, z, -x 14: -y, -z, x 15: z+1/4, -y+1/4, x+1/4 16: -z+1/4, y+1/4, x+1/4 17: y, z, x 18: x+1/4, -z+1/4, y+1/4 19: -z, -x, y 20: z, x, y 21: -x+1/4, z+1/4, y+1/4 22: y+1/4, -x+1/4, z+1/4 23: -x, -y, z 24: x+1/2, y+1/2, z 25: -y+3/4, x+3/4, z+1/4 26: y+3/4, x+3/4, -z+1/4 27: -y+3/4, -x+3/4, -z+1/4 28: x+1/2, -y+1/2, -z 29: -x+1/2, y+1/2, -z 30: -x+3/4, -z+1/4, -y+3/4 31: -z, x+1/2, -y+1/2 32: z, -x+1/2, -y+1/2 33: x+3/4, z+1/4, -y+3/4 34: y+1/2, -z, -x+1/2 35: -z+1/4, -y+3/4, -x+3/4 36: z+1/4, y+3/4, -x+3/4 37: -y+1/2, z, -x+1/2 38: -y+1/2, -z, x+1/2 39: z+1/4, -y+3/4, x+3/4 40: -z+1/4, y+3/4, x+3/4 41: y+1/2, z, x+1/2 42: x+3/4, -z+1/4, y+3/4 43: -z, -x+1/2, y+1/2 44: z, x+1/2, y+1/2 45: -x+3/4, z+1/4, y+3/4 46: y+3/4, -x+3/4, z+1/4 47: -x+1/2, -y+1/2, z 48: x+1/2, y, z+1/2 49: -y+1/4, x+3/4, z+3/4 50: y+1/4, x+3/4, -z+3/4 51: -y+1/4, -x+3/4, -z+3/4 52: x+1/2, -y, 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-x, -y+1/2, z+1/2 1 0 0 0 1 0 1 0 1 0 2 0 1 0 3 0 1 0 4 0 1 0 5 0 1 0 6 0 1 0 7 0 1 0 8 0 F 41 3 2 -0.0001 -0.0001 -0.0001 0.1251 0.1251 0.9999 0 0 1222212000 1 01210000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 1 0 00200000 1 06030600 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 2 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 3 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 4 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 5 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 6 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 7 0 00000000 1 00000000 2 00000000 3 00000000 4 00000000 5 00000000 6 00000000 7 00000000 512 512 12 96 N 512 0 0 0 1 2 3 4 3 2 1 1 1 11 12 13 3 13 12 11 2 2 102 2 102 2 102 2 102 3 3 13 12 11 1 11 12 13 4 4 3 2 1 0 1 2 3 5 3 13 12 11 1 11 12 13 6 2 102 2 102 2 102 2 102 7 1 11 12 13 3 13 12 11 1 0 1 11 102 13 3 13 102 11 1 11 111 11 113 13 115 13 113 2 12 11 1 11 12 13 3 13 3 13 113 11 111 11 113 13 115 4 3 13 102 11 1 11 102 13 5 13 115 13 113 11 111 11 113 6 12 13 3 13 12 11 1 11 7 11 113 13 115 13 113 11 111 2 0 2 12 2 12 2 12 2 12 1 102 11 1 11 102 13 3 13 2 2 1 0 1 2 3 4 3 3 102 11 1 11 102 13 3 13 4 2 12 2 12 2 12 2 12 5 102 13 3 13 102 11 1 11 6 2 3 4 3 2 1 0 1 7 102 13 3 13 102 11 1 11 3 0 3 13 102 11 1 11 102 13 1 13 113 11 111 11 113 13 115 2 12 11 1 11 12 13 3 13 3 11 111 11 113 13 115 13 113 4 1 11 102 13 3 13 102 11 5 11 113 13 115 13 113 11 111 6 12 13 3 13 12 11 1 11 7 13 115 13 113 11 111 11 113 4 0 4 3 2 1 0 1 2 3 1 3 13 12 11 1 11 12 13 2 2 102 2 102 2 102 2 102 3 1 11 12 13 3 13 12 11 4 0 1 2 3 4 3 2 1 5 1 11 12 13 3 13 12 11 6 2 102 2 102 2 102 2 102 7 3 13 12 11 1 11 12 13 5 0 3 13 102 11 1 11 102 13 1 13 115 13 113 11 111 11 113 2 12 13 3 13 12 11 1 11 3 11 113 13 115 13 113 11 111 4 1 11 102 13 3 13 102 11 5 11 111 11 113 13 115 13 113 6 12 11 1 11 12 13 3 13 7 13 113 11 111 11 113 13 115 6 0 2 12 2 12 2 12 2 12 1 102 13 3 13 102 11 1 11 2 2 3 4 3 2 1 0 1 3 102 13 3 13 102 11 1 11 4 2 12 2 12 2 12 2 12 5 102 11 1 11 102 13 3 13 6 2 1 0 1 2 3 4 3 7 102 11 1 11 102 13 3 13 7 0 1 11 102 13 3 13 102 11 1 11 113 13 115 13 113 11 111 2 12 13 3 13 12 11 1 11 3 13 115 13 113 11 111 11 113 4 3 13 102 11 1 11 102 13 5 13 113 11 111 11 113 13 115 6 12 11 1 11 12 13 3 13 7 11 111 11 113 13 115 13 113 Column: 0 /HKL_base/HKL_base/H H Column: 1 /HKL_base/HKL_base/K H Column: 2 /HKL_base/HKL_base/L H Column: 3 /Gere:native/native/FP F Column: 4 /Gere:native/native/SIGFP Q Column: 5 /Gere:native/native/FreeR_flag I Column: 6 /Gere:Se_met_deriv/SEinfl/FSEinfl F Column: 7 /Gere:Se_met_deriv/SEinfl/SIGFSEinfl Q Column: 8 /Gere:Se_met_deriv/SEinfl/DSEinfl D Column: 9 /Gere:Se_met_deriv/SEinfl/SIGDSEinfl Q Column: 10 /Gere:Se_met_deriv/SEinfl/F(+)SEinfl F Column: 11 /Gere:Se_met_deriv/SEinfl/SIGF(+)SEinfl Q Column: 12 /Gere:Se_met_deriv/SEinfl/F(-)SEinfl F Column: 13 /Gere:Se_met_deriv/SEinfl/SIGF(-)SEinfl Q Column: 14 /Gere:Se_met_deriv/SEpeak/FSEpeak F Column: 15 /Gere:Se_met_deriv/SEpeak/SIGFSEpeak Q Column: 16 /Gere:Se_met_deriv/SEpeak/DSEpeak D Column: 17 /Gere:Se_met_deriv/SEpeak/SIGDSEpeak Q Column: 18 /Gere:Se_met_deriv/SEpeak/F(+)SEpeak F Column: 19 /Gere:Se_met_deriv/SEpeak/SIGF(+)SEpeak Q Column: 20 /Gere:Se_met_deriv/SEpeak/F(-)SEpeak F Column: 21 /Gere:Se_met_deriv/SEpeak/SIGF(-)SEpeak Q Import: 0 /Gere:native/native/FP F Import: 1 /Gere:native/native/SIGFP Q Import: 2 /Gere:Se_met_deriv/SEinfl/F(+)SEinfl F Import: 3 /Gere:Se_met_deriv/SEinfl/SIGF(+)SEinfl Q Import: 4 /Gere:Se_met_deriv/SEinfl/F(-)SEinfl F Import: 5 /Gere:Se_met_deriv/SEinfl/SIGF(-)SEinfl Q Import: 6 /*/*/NAN - /unnamed/unnamed 1/unnamed 1/GerE native and MAD.. /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset /unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset/myanom /unnamed/unnamed 1/unnamed 1/GerE native and MAD../Gere:native /unnamed/unnamed 1/unnamed 1/GerE native and MAD../Gere:native/native /unnamed/unnamed 1/unnamed 1/GerE native and MAD../Gere:native/native/[FP SIGFP] /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst /unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst/newdset Cell (108.742,61.679,71.652, 90,97.151, 90) 0 70.7423 2.07666 103.365 nan nan 100 nan nan 220.304 223.094 nan 200 394.169 7.83464 354.701 370.211 nan 0 70.7423 2.07666 1 210.693 5.80592 2 155.308 4.17265 3 243.38 4.32522 4 166.253 3.23629 5 159.286 2.8669 6 518.022 9.8943 7 262.124 5.12788 8 98.9633 2.1326 9 273.992 4.65402 10 370.863 7.19511 11 498.77 19.3494 12 134.468 4.71436 13 200.691 6.55325 14 153.816 4.45381 15 302.506 8.90047 16 340.611 8.26537 17 169.787 3.86266 18 205.747 4.30168 19 251.76 4.90499 20 463.756 7.79415 21 400.014 9.88921 23 201.949 5.6487 24 387.946 9.68582 25 410.748 10.6504 26 294.74 6.37374 27 353.49 7.74755 28 73.1097 2.02682 29 585.084 11.582 30 143.967 2.45953 34 236.906 6.9979 35 14.4916 6.09006 36 11.3722 5.14616 38 258.366 7.98493 39 429.828 14.0028 40 240.329 4.95254 41 187.062 3.94724 42 56.5045 1.89671 43 180.542 4.02937 44 261.733 5.5876 45 294.5 5.86326 49 457.419 10.8841 50 408.232 7.93283 51 341.198 5.77211 52 440.2 10.4069 53 197.765 5.38436 54 420.706 11.721 55 106.306 2.13348 56 194.349 3.83442 57 234.073 4.29427 58 335.054 6.4002 63 291.639 9.07427 64 317.031 9.44291 68 225.314 5.81655 69 154.913 2.99977 70 288.161 5.09836 71 132.212 3.28277 72 270.867 7.69138 73 420.558 7.30269 74 157.846 2.67657 75 425.136 7.88306 80 303.355 7.07044 81 235.122 4.49281 84 91.2913 1.9943 85 316.887 8.34726 86 530.741 9.12017 87 430.57 7.2387 88 80.7979 1.79496 89 372.999 14.1441 90 503.073 7.7872 95 331.679 9.73111 96 62.4678 1.99793 97 105.752 3.39542 102 305.358 6.18893 103 198.384 4.71641 104 268.25 11.0835 105 231.659 5.19082 106 172.524 4.72967 107 94.981 1.47028 108 93.3357 1.70497 109 83.3719 1.68722 114 314.922 10.0509 115 491.145 18.3558 116 167.1 5.96173 120 214.949 4.98368 121 444.516 9.67995 122 452.517 9.67054 123 81.2368 1.80138 124 264.452 5.70006 125 370.153 6.105 126 674.266 10.0882 131 108.77 5.6867 132 266.765 12.0651 133 372.003 17.3403 139 51.9305 1.81548 140 103.811 3.28859 143 327.009 7.31659 144 173.559 4.38475 145 110.773 2.41283 146 290.128 5.66391 147 642.149 12.929 148 526.596 7.82135 154 308.841 8.61132 155 345.791 7.05095 160 375.585 14.2029 161 147.241 3.22654 162 211.339 4.72662 163 288.753 5.37698 164 196.511 3.84674 165 538.714 9.78599 166 54.297 1.31499 167 159.746 2.85775 173 517.104 15.8256 174 141.013 6.20604 179 295.773 8.14584 180 261.333 5.36355 181 300.642 6.1451 182 103.713 3.26925 183 321.54 9.53196 184 233.288 7.32277 185 95.9327 2.61227 186 150.844 3.43964 187 232.77 4.47198 188 325.122 6.78508 193 105.797 3.0312 194 215.867 3.981 195 157.743 3.71017 199 203.057 8.09188 200 394.169 7.83464 201 107.406 1.96361 202 411.194 9.23368 203 306.616 5.85685 204 146.474 3.8123 205 395.729 7.2991 210 215.018 5.86235 211 585.139 14.7887 212 291.975 7.5276 216 275.749 6.78104 217 179.005 3.74607 218 373.339 5.66859 219 110.461 3.21128 220 214.323 6.83426 221 114.248 2.31653 222 230.495 4.87174 223 118.638 2.09394 227 210.829 4.78403 228 426.965 6.8321 229 564.92 8.57438 230 36.0392 2.52454 231 164.199 3.54009 232 84.9836 2.38758 233 363.713 6.36501 234 353.324 6.8924 235 244.725 4.93726 236 637.017 9.15928 237 180.283 3.57325 241 33.5657 2.46268 242 126.998 3.07574 243 126.06 2.7935 245 181.903 6.19685 246 160.701 3.6419 247 220.378 4.20392 248 188.278 3.39476 249 51.9949 1.6333 250 391.744 6.74726 251 171.885 3.29861 252 380.432 6.03178 253 235.13 5.96829 254 416.849 9.22704 255 333.567 8.75232 256 209.151 4.33178 257 406.056 6.72193 258 265.519 5.60743 259 601.759 10.4998 260 285.782 4.78037 261 392.427 6.31677 262 109.362 3.72237 263 454.01 20.3205 264 276.036 6.50774 265 109.41 2.2785 266 332.846 8.06969 267 212.278 4.87651 268 127.946 2.59437 269 493.986 8.57711 270 120.353 2.35367 271 357.281 5.76326 272 103.811 2.43831 273 226.272 4.31441 274 250.711 4.19798 275 148.369 2.28919 276 278.103 5.30523 277 500.028 9.48356 278 100.929 8.23301 279 577.698 12.9814 280 67.3843 1.68901 ---------------------------------------- NaN: 4=4 NaN: 8=8 Nan: nan111nan111nan111nan111nan111nan111 ---------------------------------------- 0.00447191 0.1111 0.110355 HKL = ( -36, 0, 1) 8315.02 11730.4 24850.5 8061.66 0.104992 HKL = ( -33, 7, 3) 8315.02 12732.3 24958.7 8597.23 0.0988434 HKL = ( -31, 5, 10) 9967.83 13986.8 25084.5 10247 0.108468 HKL = ( -30, 10, 8) 8315.02 12073.6 24888.4 8152.14 0.0676853 HKL = ( -28, 2, 1) 30347.5 22518.1 25752.9 29050.9 0.0641377 HKL = ( -27, 3, 3) 30347.5 23772.7 25832.5 30756.7 0.0598459 HKL = ( -26, 2, 5) 37918.5 25384.4 25929.8 34373.7 0.0626725 HKL = ( -25, 1, 9) 30347.5 24311.1 25865.6 31722.2 0.106833 HKL = ( -25, 13, 9) 8315.02 12379 24921.4 8324.96 0.0800056 HKL = ( -24, 10, 7) 19183.8 18653.3 25482.2 21962.4 0.0778525 HKL = ( -23, 7, 12) 26640.1 19277.3 25528.9 24626.6 0.0460902 HKL = ( -22, 4, 4) 32402.2 31323.5 26249.4 39326.9 0.0376606 HKL = ( -21, 1, 1) 18509.6 35630.6 26451.3 16094.4 0.0694234 HKL = ( -21, 11, 3) 30347.5 21927.8 25714.2 28719.8 0.0433157 HKL = ( -20, 6, 2) 32402.2 32680.4 26315.3 34102.6 0.0448902 HKL = ( -19, 1, 10) 32402.2 31903.3 26277.8 37178.8 0.0764334 HKL = ( -19, 11, 10) 26640.1 19700 25559.8 25934.1 0.085623 HKL = ( -18, 4, 18) 19183.8 17118.6 25361.6 16895.4 0.109066 HKL = ( -18, 16, 10) 8315.02 11963.7 24876.4 8113.69 0.0823553 HKL = ( -17, 9, 15) 19183.8 17995.3 25431.5 19635.3 0.084597 HKL = ( -16, 2, 19) 19183.8 17389.2 25383.5 17641.6 0.0965677 HKL = ( -16, 12, 15) 9967.83 14481.8 25131.6 11220.7 0.0319184 HKL = ( -15, 7, 1) 18509.6 38898.9 26591.6 9469.62 0.0167188 HKL = ( -14, 0, 2) 55049.4 49071.1 26974.2 59593.8 0.0660755 HKL = ( -14, 8, 14) 30347.5 23079 25788.9 29662.2 0.101254 HKL = ( -13, 1, 22) 9967.83 13480.8 25035 9459.03 0.0791937 HKL = ( -13, 11, 14) 19183.8 18886.2 25499.8 22910 0.0171874 HKL = ( -12, 4, 3) 55049.4 48720.9 26962.1 58431.8 0.107313 HKL = ( -12, 12, 18) 8315.02 12288.6 24911.7 8259.67 0.0619014 HKL = ( -11, 5, 16) 30347.5 24599.3 25883 32406.1 0.0864378 HKL = ( -11, 17, 2) 19183.8 16906.8 25344.3 16328.9 0.0576996 HKL = ( -10, 6, 15) 37918.5 26230.9 25978.9 36411.9 0.095624 HKL = ( -10, 18, 4) 13781.3 14692.2 25151.2 11663.3 0.0302466 HKL = ( -9, 9, 4) 18509.6 39905.6 26632.8 11654.6 0.0308714 HKL = ( -8, 0, 12) 18509.6 39526.4 26617.4 10634.4 0.104118 HKL = ( -8, 8, 21) 8315.02 12903.5 24976.5 8761.8 0.0644843 HKL = ( -7, 1, 18) 30347.5 23647.1 25824.7 30520.4 0.0417744 HKL = ( -7, 11, 6) 32402.2 33459.3 26352.1 30464.4 0.015248 HKL = ( -6, 2, 8) 55049.4 50186.7 27012.1 62255.6 0.0971006 HKL = ( -6, 10, 19) 9967.83 14364.3 25120.5 10953.1 0.0266674 HKL = ( -5, 3, 11) 18509.6 42149.4 26721.9 22276.4 0.0470377 HKL = ( -5, 13, 2) 32402.2 30873.2 26227 40301.9 0.00564817 HKL = ( -4, 4, 1) 55049.4 58117.7 27263.6 70201 0.0761864 HKL = ( -4, 12, 14) 26640.1 19774.5 25565.2 26167.5 0.00794125 HKL = ( -3, 5, 2) 55049.4 56116.1 27202.9 69677.4 0.094287 HKL = ( -3, 13, 16) 13781.3 14995.5 25179 12364.9 0.0424183 HKL = ( -2, 4, 14) 32402.2 33131.7 26336.7 32089.8 0.0673055 HKL = ( -2, 14, 9) 30347.5 22649.2 25761.4 29199.5 0.0567865 HKL = ( -1, 5, 16) 37918.5 26599.5 25999.8 37099.8 0.0873298 HKL = ( -1, 15, 12) 19183.8 16677.9 25325.3 15774.1 0.0102544 HKL = ( 0, 6, 2) 55049.4 54166.9 27142 68429.7 0.102169 HKL = ( 0, 14, 16) 9967.83 13293.6 25016.2 9254.25 0.0643865 HKL = ( 1, 5, 17) 30347.5 23682.5 25826.9 30618.8 0.0793386 HKL = ( 1, 15, 10) 19183.8 18844.4 25496.6 22761.7 0.101735 HKL = ( 2, 4, 22) 9967.83 13382.2 25025.1 9342.92 0.081133 HKL = ( 2, 14, 12) 19183.8 18334.6 25457.8 20753.9 0.0420463 HKL = ( 3, 5, 13) 32402.2 33320.6 26345.6 31206 0.0733578 HKL = ( 3, 15, 8) 26640.1 20648.1 25627.2 27948.7 0.104194 HKL = ( 4, 4, 22) 8315.02 12888.6 24975 8743.43 0.0934903 HKL = ( 4, 14, 14) 13781.3 15179.2 25195.6 12730.8 0.0832246 HKL = ( 5, 5, 19) 19183.8 17757.8 25412.9 18843.9 0.108241 HKL = ( 5, 15, 15) 8315.02 12115.6 24893 8169.11 0.0267754 HKL = ( 6, 6, 8) 18509.6 42079.9 26719.2 21833.2 0.0881628 HKL = ( 6, 16, 9) 13781.3 16466.9 25307.7 15342.7 0.0483053 HKL = ( 7, 7, 12) 32402.2 30280.9 26197.1 40947.1 0.105184 HKL = ( 7, 19, 5) 8315.02 12695 24954.8 8564.51 0.0338326 HKL = ( 8, 8, 7) 18509.6 37777.4 26544.5 8835.75 0.0160958 HKL = ( 9, 1, 6) 55049.4 49540.6 26990.2 61044.7 0.0976094 HKL = ( 9, 9, 18) 9967.83 14253.1 25110 10740.4 0.0187112 HKL = ( 10, 2, 6) 55049.4 47599.4 26923.1 54144.6 0.0469642 HKL = ( 10, 12, 1) 32402.2 30907.9 26228.7 40235.8 0.0175202 HKL = ( 11, 5, 1) 55049.4 48473.8 26953.6 57426.4 0.0762686 HKL = ( 11, 15, 5) 26640.1 19749.6 25563.4 26093.2 0.0455118 HKL = ( 12, 6, 10) 32402.2 31601.7 26263.1 38460.6 0.106996 HKL = ( 12, 18, 6) 8315.02 12348.3 24918.1 8299.49 0.0804934 HKL = ( 13, 9, 14) 19183.8 18514.7 25471.6 21347.2 0.0630269 HKL = ( 14, 2, 14) 30347.5 24179.8 25857.6 31405 0.106019 HKL = ( 14, 12, 15) 8315.02 12533.9 24937.9 8426.96 0.042251 HKL = ( 15, 7, 6) 32402.2 33216.5 26340.7 31740.8 0.0879957 HKL = ( 16, 0, 17) 13781.3 16509 25311.2 15423.7 0.0631806 HKL = ( 16, 12, 3) 30347.5 24123.1 25854.1 31316.6 0.0395999 HKL = ( 17, 7, 2) 32402.2 34590 26404.4 23433.8 0.0288827 HKL = ( 18, 2, 0) 18509.6 40746.2 26666.7 14877.1 0.0960489 HKL = ( 18, 12, 11) 9967.83 14597.1 25142.3 11458.9 0.0579335 HKL = ( 19, 9, 4) 37918.5 26137.3 25973.5 36161.3 0.0696451 HKL = ( 20, 4, 11) 30347.5 21853.6 25709.2 28703.2 0.0996982 HKL = ( 21, 1, 16) 9967.83 13805.2 25066.9 9921.31 0.042487 HKL = ( 22, 0, 1) 32402.2 33096.9 26335.1 32211.3 0.0854487 HKL = ( 22, 12, 4) 19183.8 17164.3 25365.3 17010.8 0.0812668 HKL = ( 23, 11, 3) 19183.8 18297.2 25455 20594.1 0.0757639 HKL = ( 24, 10, 0) 26640.1 19902.6 25574.4 26465.5 0.085493 HKL = ( 25, 11, 0) 19183.8 17152.7 25364.4 16966.5 0.102461 HKL = ( 26, 12, 4) 9967.83 13234.5 25010.3 9156.11 0.0883286 HKL = ( 28, 2, 8) 13781.3 16425.2 25304.1 15236.4 0.0981371 HKL = ( 29, 9, 3) 9967.83 14138.6 25099.1 10532 0.108588 HKL = ( 31, 7, 6) 8315.02 12051.3 24886 8142.89