debian/0000755000000000000000000000000011601503300007153 5ustar debian/control0000644000000000000000000000162411601211254010565 0ustar Source: objcryst-fox Section: science Priority: optional Maintainer: Carlo Segre Build-Depends: debhelper (>= 7), bzip2, libwxgtk2.8-dev, freeglut3-dev, libfftw3-dev, libnewmat10-dev Homepage: http://vincefn.net/Fox/ Standards-Version: 3.9.2 Package: objcryst-fox Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends} Description: Free Objects for Xtallography FOX is a program for the ab initio structure determination from powder diffraction (neutrons, X-Ray). The crystal structure can be described as any combination of atoms, molecules or polyhedras, without a priori information about the connectivity of these 'building block'. Fox can make multi-pattern global optimizations, and automatically correct special positions. . 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".#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#", ".#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#.#"}; debian/rules0000755000000000000000000000444311601224354010251 0ustar #!/usr/bin/make -f # -*- makefile -*- # Sample debian/rules that uses debhelper. # This file was originally written by Joey Hess and Craig Small. # As a special exception, when this file is copied by dh-make into a # dh-make output file, you may use that output file without restriction. # This special exception was added by Craig Small in version 0.37 of dh-make. # Uncomment this to turn on verbose mode. #export DH_VERBOSE=1 #CFLAGS = -Wall -g #ifneq (,$(findstring noopt,$(DEB_BUILD_OPTIONS))) # CFLAGS += -O0 #else # CFLAGS += -O2 #endif TMPDIR = $(CURDIR)/debian/objcryst-fox build: build-arch build-indep build-arch: build-stamp build-indep: build-stamp build-stamp: dh_testdir unset CPPFLAGS CFLAGS CXXFLAGS FFLAGS LDFLAGS && \ $(MAKE) --directory=Fox unicode=1 shared-fftw=1 \ shared-wxgtk=1 shared-glut=1 shared-newmat=1 shared-boost=0 touch build-stamp clean: dh_testdir dh_testroot rm -f build-stamp configure-stamp # Add here commands to clean up after the build process. cd $(CURDIR)/Fox && $(MAKE) clean rm -rf Fox/sglite/*.o Fox/sglite/*.a Fox/atominfo/*.o Fox/atominfo/*.a rm -f Fox-LastOptimizationStop.xml rm -rf cctbx static-libs dh_clean install: build dh_testdir dh_testroot dh_prep dh_installdirs # Install the package into debian/objcryst-fox and rename executable to "fox" $(MAKE) --directory=Fox install DESTDIR=$(TMPDIR)/usr/bin mv $(TMPDIR)/usr/bin/Fox $(TMPDIR)/usr/bin/fox dh_install debian/fox.xpm usr/share/pixmaps/ dh_install debian/fox.desktop usr/share/applications/ # Install the example files cp -a Fox/example $(TMPDIR)/usr/share/doc/objcryst-fox/ rm -rf $(TMPDIR)/usr/share/doc/objcryst-fox/example/.svn rm -rf $(TMPDIR)/usr/share/doc/objcryst-fox/example/tutorial-*/.svn # Build architecture-independent files here. binary-indep: build install # We have nothing to do by default. # Build architecture-dependent files here. binary-arch: build install dh_testdir dh_testroot dh_installchangelogs Fox/ChangeLog dh_installdocs # dh_installmenu dh_installman dh_link dh_strip dh_compress --exclude=.xml --exclude=.pdb --exclude=.fhz --exclude=.dat --exclude=.txt dh_fixperms dh_installdeb dh_shlibdeps dh_gencontrol dh_md5sums dh_builddeb binary: binary-indep binary-arch .PHONY: build clean binary-indep binary-arch binary install configure debian/other_depends.txt0000644000000000000000000000016411600671103012546 0ustar libnewmat10-dev need shared flag libfftw3-dev need shared flag libwxgtk2.8-dev might be problematic with unicode debian/README.source0000644000000000000000000000036311600671103011342 0ustar This package uses quilt to manage all modifications to the upstream source. Changes are stored in the source package as diffs in debian/patches and applied during the build. See /usr/share/doc/quilt/README.source for a detailed explanation. debian/fox.desktop0000644000000000000000000000040011600671103011342 0ustar [Desktop Entry] Type=Application Encoding=UTF-8 Name=Fox Comment=Crystal structure determination GenericName=Diffraction Analysis Icon=/usr/share/pixmaps/fox.xpm Exec=fox %F Terminal=False StartupNotify=true Categories=Education;Science;DataVisualization; debian/README.Debian0000644000000000000000000000456111600671103011230 0ustar The freedesktop.org standards put all scientific software into a top level menu category called "Education". This is short-sighted and just plain wrong but until they change it, has to be rectified in the Window Manager configurations. KDE and Gnome already provide for a "Science" top level category but XFCE4 does not. It is relatively easy to make this change, however. 1. in /etc/xdg/menus edit xfce-applications.menu to have an entry which reads: Science xfce-science.directory Science and modify the Education entry to read: Education xfce-education.directory Education Science 2. in /usr/share/desktop-directories add a file called xfce-science.directory with contents as listed below. Icons are taken by default from the /usr/share/icons/gnome/32x32/categories directory and fortunately, there is an applications-science.png icon there. [Desktop Entry] Version=1.0 Encoding=UTF-8 Type=Directory Icon=applications-science Name=Science Name[ar]=العلوم Name[be]=Навука Name[bn]=বিজ্ঞান Name[bs]=Nauka Name[ca]=Ciència Name[cs]=Věda Name[da]=Videnskab Name[de]=Wissenschaft Name[dz]=ཚན་རིག Name[el]=Επιστημονικά Name[en_GB]=Science Name[eo]=Scienco Name[eu]=Zientzia Name[fi]=Tiede Name[fr]=Sciences Name[gl]=Ciencias Name[gu]=વિજ્ઞાન Name[he]=מדע Name[hi]=विज्ञान Name[hr]=Znanost Name[hu]=Tudomány Name[id]=IPTEK Name[it]=Scienza Name[ja]=科学 Name[km]=វិទ្យាសាស្ត្រ​ Name[ko]=과학 Name[ku]=Zanist Name[mk]=Наука Name[ml]=ശാസ്ത്രം Name[mr]=विज्ञान Name[nb]=Vitenskap Name[ne]=विज्ञान Name[nl]=Wetenschap Name[nn]=Vitskap Name[pt]=Ciência Name[ro]=Știință Name[sk]=Veda Name[sq]=Shkencë Name[th]=วิทยาศาสตร์ Name[tl]=Agham Name[tr]=Bilim Name[uk]=Наука Name[vi]=Khoa học Name[zh_TW]=科學 Comment=Scientific applications Comment[it]=Applicazioni scientifiche Comment[fr]=Applications scientifique Carlo Segre, July 3, 2009 debian/manpages0000644000000000000000000000001511600671103010673 0ustar debian/fox.1 debian/watch0000644000000000000000000000007311600671103010212 0ustar version=3 http://sf.net/objcryst/Fox-(.*)\.tar\.bz2 debian debian/docs0000644000000000000000000000004011600671103010026 0ustar Fox/README debian/README.Debian debian/fox.10000644000000000000000000000654311600671103010047 0ustar .TH FOX 1 "July 24, 2008" .\" Some roff macros, for reference: .\" .nh disable hyphenation .\" .hy enable hyphenation .\" .ad l left justify .\" .ad b justify to both left and right margins .\" .nf disable filling .\" .fi enable filling .\" .br insert line break .\" .sp insert n+1 empty lines .\" for manpage-specific macros, see man(7) .SH NAME fox \- ab-initio structure determination from diffraction data .SH SYNOPSIS .B fox .RI [ options ] \ [file.xml] .SH DESCRIPTION The .B fox (Free Objects for Crystallography) program was made for the ab initio crystal structure solution from diffraction data. Its most interesting features for ab initio structure determination are: .PP .B * versatile description of the crystal contents; .PP .B * automatic correction for special positions and shared atoms between polyhedra; .PP .B * the ability to use simultaneously multiple powder patterns; .PP .B * smart global optimization algorithms; .PP .B * a graphical interface with a 3D crystal structure view and live updates during the optimization process. .SH OPTIONS This program my be executed with or without command line options or input file (file.xml). It follows the usual GNU command line syntax, with long options starting with two dashes (`-'). A summary of options is included below. For a complete description, see the fox wiki http://objcryst.sourceforge.net/Fox/Manual .TP .B \-\-help Show summary of options. .TP .B \-\-loadfouriergrd map.grd Load and display 'map.grd' fourier map with (first) crystal structure .TP .B \-\-loadfourierdsn6 map.DN6 Load and display a DSN6 fourier map with (first) crystal structure .TP .B \-\-nogui Run without GUI, automatically launches optimization --nogui may be accompanied by the following options: .TP .B \-n 10000 Run for 10000 trials at most (default: 1000000) .TP .B \-\-nbrun 5 Do 5 runs, randomizing before each run (default: 1), use -1 to run indefinitely .TP .B \-o out.xml Output in 'out.xml' .TP .B \-\-randomize Randomize initial configuration .TP .B \-\-silent Produce (almost) no text output .TP .B \-\-finalcost 0.15 Run optimization until cost < 0.15 .TP .B \-\-cif2pattern 1.5406 170 5000 .1 Simulate pattern for input crystal, wavelength=1.5406 up to 170° with 500 points anda peak width of 0.1° .SH EXAMPLES .TP .B Fox silicon.xml Load file 'silicon.xml' and launch GUI. .TP .B Fox Cimetidine-powder.xml --nogui --randomize -n 1000000 -o best.xml Load file 'ktartrate.xml', randomize, then make 1 optimization of 1 million trials, and save the best structure in 'best.xml'. .TP .B Fox Cimetidine-powder.xml --nogui --randomize -n 10000000 --nbrun 10 -o best.xml Load file 'Cimetidine-powder.xml', then make 10 runs (starting from a random structure) of 10 million trials (each run saves one xml file), and save the best structure in 'best.xml'. .TP .B Fox Cimetidine-powder.xml --nogui --silent --randomize -n 10000000 --nbrun 10 --finalcost 200000 -o best.xml Load file 'Cimetidine-powder.xml', then make 10 silent runs of 10 million trials (each run saves one xml file), and save the best structure in 'best.xml'. For each run, the optimization stops if the cost goes below 200000. .SH AUTHOR fox was written by Vincent Favre-Nicolin . .PP This manual page was written by Carlo Segre , for the Debian project (but may be used by others). debian/dirs0000644000000000000000000000007311600671103010045 0ustar usr/bin usr/share usr/share/doc usr/share/doc/objcryst-fox debian/copyright0000644000000000000000000000563511600671103011125 0ustar This package was debianized by Carlo Segre on Sat, 19 Mar 2005 01:27:55 -0600. It was downloaded from http://objcryst.sourceforge.net/Fox/FoxWiki Fox and ObjCryst++ ------------------ Upstream Authors: Vincent Favre-Nicolin Copyright (c) 2000-2008 Vincent Farve-Nicolin, and 2000-2001 the University of Geneva (Switzerland). License: GNU General Public License version 2 as published by the Free Software Foundation. In Debian GNU/Linux, the full text of the GPL may be found in: /usr/share/common-licenses/GPL-2 cctbx ----- Copyright (c) 2006, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: (1) Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. (2) Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. (3) Neither the name of the University of California, Lawrence Berkeley National Laboratory, U.S. Dept. of Energy nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. You are under no obligation whatsoever to provide any bug fixes, patches, or upgrades to the features, functionality or performance of the source code ("Enhancements") to anyone; however, if you choose to make your Enhancements available either publicly, or directly to Lawrence Berkeley National Laboratory, without imposing a separate written license agreement for such Enhancements, then you hereby grant the following license: a non-exclusive, royalty-free perpetual license to install, use, modify, prepare derivative works, incorporate into other computer software, distribute, and sublicense such enhancements or derivative works thereof, in binary and source code form. debian/compat0000644000000000000000000000000211600671103010357 0ustar 7 debian/patches/0000755000000000000000000000000011601503144010610 5ustar debian/patches/series0000644000000000000000000000005511601503033012022 0ustar install-in-build-directory revert-march-flag debian/patches/install-in-build-directory0000644000000000000000000000033111600671103015701 0ustar --- a/Fox/gnu.mak +++ b/Fox/gnu.mak @@ -28,7 +28,7 @@ #install Fox in /usr/local/bin install: - install -m 755 src/Fox /usr/local/bin + install -m 755 src/Fox $(DESTDIR) update: cd $(BUILD_DIR) && svn update debian/patches/revert-march-flag0000644000000000000000000000221111601503144014035 0ustar --- a/ObjCryst/rules-gnu.mak +++ b/ObjCryst/rules-gnu.mak @@ -147,9 +147,9 @@ # AMD64 Opteron , with auto-vectorization #CPPFLAGS = -O3 -w -ffast-math -march=opteron -mmmx -msse -msse2 -m3dnow -mfpmath=sse -fstrict-aliasing -pipe -fomit-frame-pointer -funroll-loops -ftree-vectorize -ftree-vectorizer-verbose=0 # native (activates SSE, etc...) - CPPFLAGS = -O3 -march=native -w -ffast-math -fstrict-aliasing -pipe -fomit-frame-pointer -funroll-loops -funroll-loops -ftree-vectorize -ftree-vectorizer-verbose=0 + #CPPFLAGS = -O3 -march=native -w -ffast-math -fstrict-aliasing -pipe -fomit-frame-pointer -funroll-loops -funroll-loops -ftree-vectorize -ftree-vectorizer-verbose=0 #default flags - #CPPFLAGS = -O3 -w -ffast-math -fstrict-aliasing -pipe -fomit-frame-pointer -funroll-loops + CPPFLAGS = -O3 -w -ffast-math -fstrict-aliasing -pipe -fomit-frame-pointer -funroll-loops endif DEPENDFLAGS = ${SEARCHDIRS} ${GL_FLAGS} ${WXCRYSTFLAGS} ${FFTW_FLAGS} ${REAL_FLAG} LOADLIBES = -s -lm -lcryst -lCrystVector -lQuirks -lRefinableObj -lcctbx ${LDNEWMAT} ${PROFILELIB} ${GL_LIB} ${WX_LDFLAGS} ${FFTW_LIB} debian/changelog0000644000000000000000000000705711601503300011036 0ustar objcryst-fox (1.9.6.0-2) unstable; urgency=low * Remove -march=native flag from Objcryst/rules-gnu.mak (Closes: #631653 -- Carlo Segre Sat, 25 Jun 2011 20:08:34 -0500 objcryst-fox (1.9.6.0-1) unstable; urgency=low * New upstream release * Upgrade to source format 3.0 (quilt) * Upgrade to Standards-Version 3.9.2 (no changes) -- Carlo Segre Thu, 23 Jun 2011 14:55:51 -0500 objcryst-fox (1.9.0.2-1) unstable; urgency=low * New upstream release * Upgrade to Standards-Version 3.8.4 (no changes) -- Carlo Segre Sat, 13 Feb 2010 16:48:57 -0600 objcryst-fox (1.8.2~r1158-1) unstable; urgency=low * New upstream release * Now compiles with gcc-4.4/g++-4.4 (Closes: #505711) * Update to Standards-Version 3.8.2 (no changes) * Add desktop file with top level Education category. NOTE: This is not the right solution but conforms to the freedesktop.org standard. KDE and Gnome provide a "Science" top level menu through their own configuration files. XFCE4 currently does not but can be configured to do so. See README.Debian for this information. -- Carlo Segre Sun, 05 Jul 2009 01:23:28 -0500 objcryst-fox (1.8.1.2-2) unstable; urgency=low * Correct debhelper version to (>= 7) * Correct reference to GPL-2 license. -- Carlo Segre Tue, 26 May 2009 22:01:15 -0500 objcryst-fox (1.8.1.2-1) unstable; urgency=low * New upstream release * Fix debian/watch file * Add Homepage field * Include boost libraries distributed with source and compile with shared-boost=0 to avoid errors. Remove Build-Dep on libboost-dev, libboost-date-time-dev. * No need for Build-Dep on libboost-math-dev with shared-boost=0 (Closes: #530472). * Update to Standards-Version 3.8.1 (no changes). -- Carlo Segre Mon, 25 May 2009 17:38:38 -0500 objcryst-fox (1.8.0.R1087-1) unstable; urgency=low * New upstream release -- Carlo Segre Thu, 05 Feb 2009 21:10:38 -0600 objcryst-fox (1.8.0.R1085-1) unstable; urgency=low * New upstream release -- Carlo Segre Wed, 04 Feb 2009 22:29:04 -0600 objcryst-fox (1.8.0.R1080-1) unstable; urgency=low * New upstream release * Correct debian/watch file to properly query SourceForge -- Carlo Segre Sun, 25 Jan 2009 15:20:50 -0600 objcryst-fox (1.7.99.R1047-1) unstable; urgency=low * First Debian release (Closes: #492388) * Changed name to avoid collision with other packages already in Debian. * Build with all shared libraries except for cctbx and remove extra source tarballs. -- Carlo Segre Mon, 01 Sep 2008 15:25:37 -0500 fox (1.7.7.0-1) unstable; urgency=low * New upstream release -- Carlo Segre Mon, 21 Jul 2008 17:11:55 -0500 fox (1.7.5.3-1) unstable; urgency=low * New upstream release -- Carlo Segre Tue, 01 Apr 2008 02:10:36 -0500 fox (1.7.0-1) unstable; urgency=low * New upstream release, must build statically with included tarballs because of dependence on libwxgtk2.8 which is not in Debian yet. -- Carlo Segre Wed, 14 Mar 2007 15:08:35 -0500 fox (1.6.0.2-2) unstable; urgency=low * Change dependency to libwxgtk2.4-1. * Patches to mv VFNStreamFormat.h to be compatible with g++ 4.0 -- Carlo Segre Tue, 2 Aug 2005 00:12:26 -0500 fox (1.6.0.2-1) unstable; urgency=low * Initial Release. -- Carlo Segre Sat, 19 Mar 2005 01:27:55 -0600 debian/source/0000755000000000000000000000000011601220100010445 5ustar debian/source/format0000644000000000000000000000001411601220100011653 0ustar 3.0 (quilt) debian/menu0000644000000000000000000000024211600671103010046 0ustar ?package(fox):needs="X11" section="Applications/Science/Data Analysis" \ title="Fox" \ command="/usr/bin/fox" \ icon="/usr/share/pixmaps/fox.xpm"