DRAWxtl/docs/readme.txt0000644000076400001440000001027511536725311014477 0ustar fingerusers Changes in V5.5 Released March 10, 2011 New Features: ------------- 1. New POV output option for stereo images based on new features in POV-Ray version 3.7 (which no longer require a specially modified version of POV-Ray) 2. New command "x3d" to create VRML files in Web3D-compliant "X3D Classic VRML" encoding instead of plain VRML97. 3. The "clear omit flag" option in the Parameters menu is now unset after successful application 4. Added direct export of the structure image to a GIF file 5. Modified the WIEN2k import filter to support file format changes introduced by WIEN2k_09 6. MSMS-generated surfaces can now be colored according to atom type 7. The number of dash/space segments in dashed bonds (default 5) can now be specified 8. CIF import now supports space group declaration by IT number (space_group_IT_number, _symmetry_int_tables_number) 9. Reading input files from an unwritable directory (or medium) is now supported (in the sense that the file is copied to a readable location before continuing) 10. New command "mapslice" for generation of 2D sections from fourier maps at arbitrary angles, displaying either contours or color-coded images. A GUI has been added to set/alter the parameters. 11. New output option for Asymptote input files (offering 3D PDF) 12. New command "qvector" for specifying modulation wave vectors directly in the str file instead of importing them from CIF data. 13. New output window for measured distances and angles 14. Added reading of map files in the .xsf format used by XCrysDen (a format written by many "quantum chemistry" codes). 15. Adjusted some windows so that they fit on the 1024 x 576 screen of a Netbook. 16. New dialog window for Surface-related options 17. New screen to generate "movies" from frames computed with differing phase angles for the modulation parameters. Bugs Fixed: ----------- 1. Correct conversion of stf map sections that contain negative coordinate 2. Correct recognition of space group Fmmm in shelx files (was misinterpreted as cubic due to the LATT 4 instruction) 3. Correct handling of the "transparency" attribute in the polyhedra menu 4. Correct a Windows-specific bug that could lead to overwriting of map files when the structure file is saved 5. Correct potential loss of color information during the conversion from spheres to ellipsoids 6. OpenGL "picking" for object deletion did not work in all cases 7. Fixed memory management issues in the cavities code (voids mode 1) 8. Ellipsoid orientation was incorrect for fourfold symmetric sites in tetragonal spacegroups 9. Fixed an error in the ideal tetrahedral angle used in calculating angle variance. 10. Fixed a problem with the eigenvalues for some ellipsoids of revolution on Windows. The cube root routine failed when the input was negative. Uncorrected BUGS: ----------------- Possible additions (not yet implemented) ---------------------------------------- * add keyboard command to add atoms to display list that are a specified radius around the graphics cursor * add command to clear atoms cursor list * "add frame" widget (not sure what it should contain - probably input widgets for 'offset' and a checkbox for 'copy cell and atoms') * label rotation * DIAMOND-style legend box (one labeled sphere for each type of atom) * "add ellipsoids..." options for other import types * create mng or swf animations * convert rhombohedral setting to hexagonal * convert between conventional and primitive (Niggli) cell * add keyboard command to position graphics cursor at given point * add command for viewing along a crystallographic direction * report current camera and light source position in the POV options menu and let the user modify them (to solve lighting problems without resorting to direct editing of the POV file, to fix camera position for a series of images to be converted to an animation) * replace the .frm files with internal arrays and combine .cns and .out to reduce "directory pollution" * provide more convenient (interactive?) option for choosing "mapslice" plane orientation, perhaps use x/y/z rotation angles instead of normal vector on mapslice card DRAWxtl/docs/DRAWxtl55.doc0000644000076400001440000065100011536015652014624 0ustar fingerusersࡱ> G bjbjَ "1]hhhhhhh||||8T<| ^> T T T m N  OQQQQQQ$zuh i m u+ hhT T  + + + "hT hT O||hhhh O+ .+ Y hhhOT D  D|| "HMarch 6, 2011 DRAWxtl V5.5 A program to make ball-and-stick, or polyhedral crystal structure drawings by Larry Finger, Martin Kroeker and Brian Toby This program reads a basic description of the crystal structure, which includes unit-cell parameters, space group, atomic coordinates, thermal parameters or a Fourier map, and outputs a geometry object that contains polyhedra, planes, lone-pair cones, spheres or ellipsoids, bonds, iso-surface Fourier contours and the unit-cell boundary. Unlike earlier versions, the program now contains a graphical-user interface (GUI) that renders the structure object using a series of openGL calls using the glut-programming interface, and provides the capability to adjust many of the parameters and see the effect on the drawing in real time. As before, scene description files for the popular POV ray-tracer program, or a Virtual Reality Modeling Language (VRML) file are produced. The POV scene file can be used as is, but it can also be edited to make use of the more sophisticated features of POV like transparency, backgrounds or light effects. The VRML version is suitable for use with WWW browsers such as FireFox, and can be used to make displays suitable for interactive examination by users. Source URLs for this and associated programs are given in Appendix A. The original version of this program was a module for the visualization software of Advanced Visual Systems, Inc.; however, that program has not been maintained for several years. That code was written by Larry (Larry.Finger@lwfinger.net), Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road, N.W., Washington, DC 20015-1305. The original POV and VRML modifications were proposed and coded by Martin (martin@ruby.chemie.uni-freiburg.de), Institut fr Anorganische und Analytische Chemie, Universitt, Freiburg, Germany. Addition of the Fourier-contour code was accomplished by Brian (Brian.Toby@ANL.gov) Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Ave., Argonne, IL 60439 USA Program Features: DRAWxtl can make ball-and-stick, polyhedral, or mixed diagrams, with atoms represented as spheres or thermal ellipsoids. For the latter type, anisotropic coefficients can be input as Uij, Bij, or bij, depending upon what is available. Since V5.3, the program has the ability to plot modulated and composite crystals up to 3-D modulations. All of the standard modulation functions defined in the CIF definitions can be handled, except for the rigid-body terms. At present, modulated structures may only be input with a CIF description of the structure. Polyhedral diagrams can be made with polyhedra of any desired shape, not just tetrahedra or octahedra. For zeolite drawings, it is also possible to make the 'polyhedron' of tetrahedral ions about the center of the cages. The program can read structural input from CIF, CSD (the Cambridge Structure Database), GSAS, SCHAKAL, and SHELX formats, as well as its own native format. In this way, the crystallographic data for complicated structures do not have to be retyped. Fourier maps may be input in the grd format from GSAS, the stf format of JANA2000, the w2k from WIEN2K, the vsp format from VASP, or the flp format of FullProf. Alternatively, if structure factors are available in CIF format, DRAWxtl will compute the Fourier map. The program also outputs a table of bond distances from each of the atoms in the asymmetric unit to all other atoms. All symmetry operators are used in this calculation, with distances less than a specified limit (defaults to 3.5 ) written to the listing file. This output can be used to check that input parameters are valid. For modulated structures, the minimum, maximum and average values for the bond length are calculated and listed. For anisotropic atoms, the eigenvalues (RMS amplitudes) and eigenvectors for the ellipsoids are computed and listed. This program is written in highly portable C++ and will run on a wide variety of machines including 386- to Pentium-based PC's, Macintoshes, high-end workstations, and Linux systems. The only requirements are a graphical-windows based system, a floating-point coprocessor, a C++ compiler, and libraries for openGL, and FLTK (The Fast Light Tool Kit) V1.1.9. The developers use Microsoft Visual C 6.0 for Windows and gcc and g++ for Linux and OS X. The program requires a display with at least 800 600 resolution. N.B. For those people that do not wish to use a windowing system, we have an updated, non-GUI, version available. Please check  HYPERLINK "http://www.lwfinger.net/drawxtl"http://www.lwfinger.net/drawxtl for details. DRAWxtl is open-source software, and is free to anyone. We hold copyright on the code, and like any other piece of intellectual property, we ask that you respect our rights. Program Operation: As in previous versions that were written for command-line input, a text file of instructions controls the drawing produced. In this version, however, the structure file can be changed by the widgets of the main and secondary screens, and the effect of such changes shown immediately on the main screen of the program (Fig. 1). As in earlier versions, the program produces the POV and VRML output files, which are then read by the companion renderers/viewers to produce the hard copy output, or files suitable for viewing with a Web browser. Since V5.1, the program can go directly from the main screen to an Encapsulated Postscript (EPS) file; thereby bypassing the external hard-copy program step for users that do not have POV installed. Be aware that the resulting drawing will be at screen resolution, which may not be what is desired. Fig. 1: Screenshot of main screen for DRAWxtl. Another feature in V5.1 and later is the graphics cursor shown in the lower, left rear of the diagram above. Its position in fractional coordinates is shown on the line below the drawing. The various bond distances and angles and the torsion angle are shown for the last 4 selected atoms. To aid in atom selection, the following keyboard shortcuts have been implemented: C or c - turn the cursor on. Each succesive press reduces the size of the steps. When the size is reduced below 0.01 A, the cursor is turned off. x, y, z move the cursor in the positive direction parallel to the x-, y- or z-axis. X, Y, Z move the cursor in the negative direction parallel to the x-, y- or z-axis. P or p - place the graphics cursor on the atom nearest the mouse position. A or a - place the cursor at the position of the atom nearest the cursor. M or m move the cursor to the min(M) or max(m) in the electron-density. L or l - label the atom at the cursor position. B or b Place the bond distance between atoms 1 and 2 in the list. Hold left mouse and drag rotate the graphics object using a virtual trackball. Hold right mouse and drag zoom in/out on the object. On the Mac, hold down the command (Apple) key and drag the mouse. Hold middle mouse (both on 2-button mouse) and drag pan motion. On the Mac, hold down the alt (option) key. The arrow keys may also be used to move the object. HOME key remove all zoom and pan motions. Shift/leftclick drag labels or the triple vector to a desired position. If the triple vector is dragged, all 3 of its labels will be moved with it. Ctrl/leftclick remove the object at the location of the mouse cursor. With the widgets located on the main screen, the user can select how much of the structure to portray, where to place the origin, and what orientation to view. Dragging the mouse in the graphics window can also change the latter parameters. With the menu items, the user may select the structure to be displayed, edit the various parameters, view the POV file or listing output, set some POV configuration parameters, or view the various help files. Fig. 2a shows the screen used to edit polyhedron or plane parameters and 2b shows the screen for bonds. Similar screens exist for ellipsoids, spheres, and general parameters. For those changes not addressed by these screens, the user also has the ability to edit the original or revised str file. Fig. 2a. Polyhedra/Planes edit screen2b. Bond edit screenThe edit screens show the current object descriptions in the upper window, where the parameters can be modified, either by direct editing, or by double clicking on a line of the window. The data will be transferred to the boxes below, where changes may be made. When all boxes are filled, the Add and/or Delete buttons will be made active. New objects can be created using the lower part of the screen. After selecting the central atom with the From Atom combo box and using the Polyhedra/Plane Type radio buttons to select the type of object, the user highlights one or more characters in the line containing the coordinating distance to be selected. The parameters will be transferred to the middle row of boxes. After any necessary changes are made in that box, press the Add button to create a new line. When either the Apply or Save button is pushed, the new parameters will be applied to the drawing. When the structure has multiple frames, the Frame No, combo box is used to select the frame that is to be modified. Input Instructions for DRAWxtl: In this program, color is represented in symbolic form, and may be an RGB triple or one of the color names from POVs colors.inc file, which may be modified to define custom colors. The standard color names and associated RGB values are listed in Table I, and sorted by RGB values in Table II. Any of these colors may be made transparent by appending the phrase filter xx after it, where xx is a number from 0.0 to 1.0. The larger the value of xx, the more transparent will be the entity. Each line of the input file is preceded by a character sequence that describes the type of information, as follows: aimsurf 'name' 'number' 'filename' 'style' 'color' causes the program to read from the given file a precalculated surface mesh to display at theposition of the specified atom. The file must be in the format used by the aim program (part of the WIEN2k program suite) for calculating Bader surfaces of atoms according to the AIM concept. (The calculated surface should cover the whole range of 0 to pi in theta and 0 to 2*pi in phi, as no symmetry expansion is performed.) The rendering style can be 'dots', 'mesh' or 'solid'. arrow xp yp zp xc yc zc length diameter color defines the position in fractional coordinates (xp, yp, xz) of the nuclear cell, the components (xc, yc, zc) of the spin vector, and the length, diameter, and color of the arrows The reference direction for xc is parallel to direct space a, yc is parallel to (a b) a, and the reference direction for zc is perpendicular to xc yc. The only symmetry elements used in placing arrows are the translations described by the mag_trans command below. atom  name  number  x  y  z defines the atoms. The 1- to 4-character name will be used on the commands that describe the objects to be created, the number is to identify which atom of this type is referenced, and x y z are the fractional coordinates in the unit cell. If the atom is located on a special position where the coordinate is given by a fraction such as , the string 1/4 may be entered rather than 0.25. average causes the program to draw the average structure of an incommensurately modulated crystal even if information about positional or occupancy modulation is available in the CIF. axislines width color defines the width and color of the lines that depict the principal axes of ellipsoids. The color defaults to dark gray (Gray20). If this command is not given, any ellipsoids will be drawn with principal axes of 0.00015 times the overall scale factor, which should normally be appropriate. background color sets the color of the background of the graphical views. The default color is white. bestplane 'number' 'name1' 'name2' ... 'nameN' 'width' 'height' 'color' causes the program to calculate the best fitting plane through a subset of atoms, where number is the number of unique atom names (name and number, e.g. C8) name1 to nameN that follow. The plane is drawn as a rectangle of dimensions width x height in the given color. betaij name number 11  22  33  12  13  23  color defines the anisotropic thermal coefficients for an atom and  color of the ellipsoid. The  name and  number should correspond to the atom input described above. For this form, the temperature factor is given by T = exp{-SjSkhjhkbjk}. In the POV version of the program, the principal ellipses are drawn in black. The ellipses will, of course, be invisible if the ellipsoid is also black. bij or Bij  name  B11  B22  B33  B12  B13  B23  color defines the anisotropic thermal coefficients for an atom and the color of the ellipsoid to be drawn. The  name and  number should correspond to the atom input described above. For this form, the temperature factor is given by T = exp{-0.25SjSkhjhkBjkaj*ak*}, where aj* and ak* are reciprocal lattice constants. bond name1 name2 radius min length max length color, where name1 and name2 indicate the types of atoms to be connected by a bond, radius is the radius of the resulting cylinder, and the minimum and maximum lengths are given in the same units as the unit cell. box radius color defines the radius and color of the cylinders that form the unit cell boundary. If radius is 0.0, plotting of the unit cell is suppressed. The radius of the cylinders will be scaled with the size of the drawing. The default size is 0.02. cell a-length b-length c-length alpha beta gamma unit-cell lengths and angles. If no angles are listed, they are assumed to be the fixed values for the symmetry class. clip xmin xmax ymin ymax zmin zmax defines a-,b-,c- clipping range in fractions of the axes. Any bonds extending beyond these limits will be cut off at half-length. This command is to be used in conjunction with the pack keyword to produce 'dangling' bonds in the display of framework structures. cutout color (used only for POV and openGL) sets the POV generation of thermal ellipsoids to have one octant removed, as in the program ORTEP. If this command is not given, all ellipsoids will be complete. The color is for the planes that describe the edges of the cutout dash name1 name2 radius min max color where name1 and name2 indicate the types of atoms to be connected by a dashed bond, radius is the radius of the resulting cylinder, and the minimum and maximum lengths are given in the same units as the unit cell. depthcue depth (used only for POV) defines the extent to which the size of polyhedral edges is increased as the edge is closer to the viewer. edges radius color defines the thickness and color of cylinders along the edges of polyhedra that may be used to emphasize the faces. The radius of these cylinders will also be scaled with the size of the drawing. By default, black edges of size 0.02 will be drawn. ellipcolor name number color defines the color for ellipsoids when the thermal ellipsoid information has been read from a CIF, CSD, GSAS, SCHAKAL or SHELX import or inline file. The name and number must match the identification information in the input file. The parameter number may be an asterisk (*) to indicate all atoms with that name. In addition, these input lines must be after the import or inline command. ellipsoids probability sets the size of the ellipsoid such that that fraction of the electron density is contained within the bounding surface. Use either 0.50 or 50 to get the standard (default) 50% ellipsoids. finish ambient diffuse specular roughness defines parameters for the POV lighting functions that are applied to all surfaces. Suggested values are 0.7 0.3 0.08 0.01 to reduce the harsh contrasts that can result from the default material properties in POV. frame comment similar to end', marks the division between two sets of input that are to be superimposed in a single output file. Each frame must have a complete set of atom lines, and lines describing the objects such as bonds, polyhedra, spheres, etc. to be created in this frame. Distinct packing ranges and space grpups are optional. A prime example of this command would be to draw structures with adsorbed molecules with symmetry lower than the cage in which it resides. Another option is to draw ball-and-stick and polyhedral pictures in side-by-side unit cells. All other parameters are global and apply to all frames. import file type filename phase number or data block (for GSAS, PCR, and CIF only) causes the program to read structural information from an external file. file type defines the format of that file, and filename is the name of the file. Import filters have been written for the CIF, DISCUS, FDAT (Cambridge Structure Database), GSAS, PCR (FullProf), SCHAKAL, SHELX, WIEN2K, and ELK (Exciting) formats. For GSAS and PCR formats, the number of the phase should also be given. For CIF, the number of the data block should be given. From these files, the atomic coordinates, thermal parameters, unit cell, and space group (CIF, FDAT, GSAS and SCHAKAL formats only) will be read. To set colors for the ellipsoids, use the ellipcolor command. You must also use the ellipsoids command to get ellipsoids displayed. In files that are imported, atom names of the form Si3A will have atom names of SiA with a number of 3. inline file type is similar to import, except that the foreign input information is included in the DRAWxtl input file. This form works for FDAT, SCHAKAL, SHELX, and Wien2K data. To set colors for the ellipsoids, use the ellipcolor command. You must also use the ellipsoids command to get ellipsoids displayed. labelscale size changes the relative size of the labeltext entries. The default value is 1.0. labeltext x y z text string plots the given string at the specified position given in fractional coordinates. list maxdist causes the program to list bond distances up to maxdist in the preliminary scan. If this command is not given, maxdist defaults to 3.5 lonepair name number distance radius1 radius2 color creates the specified number (either 1 or 2) of cones representing free electron pairs extending from atom 'name', where 'distance' is the length of the cone, radius1 is the size of the tip, and radius2 is the size of the spherical end cap. lookat u1 u2 u3 v1 v2 v3 causes the program to select an orientation such that vector u is towards the viewer, and the projection of vector v is vertical. This command overrides any view command, or the -v switch on the command line. mag_trans Aa Ab Ac Ba Bb Bc Ca Cb Cc describes the relationship between the magnetic and nuclear unit cells. In this notation, the upper-case letter states which of the magnetic axes is being described, and the lower-case letter corresponds to the nuclear cell axis. This matrix defaults to the identity. magnification factor sets the factor to modify the overall scaling is case the automatic value is not correct. This command matches the -m command line switch. mapcalclimits xmin xmax ymin ymax zmin zmax describes the region of direct space (in fractional coordinates) for which the map has been calculated. Map types that are self documenting such as FullProf and JANA2000 do not need this line. For other types, 0 to 1 in all three directions will be assumed. mapcontour level style color defines a new contour at 'level'. The style can be either 'mesh' or 'solid', and the color is set by 'color' mapcontour2d 'lower' 'step' 'upper' 'color' defines a new set of 2d contours beginning at 'lower', with 'step' between contours. No contours beyond 'top' will be drawn. The color is set by 'color'. See the 'mapregion' command to see how to set 2d mode. maplegend draws a color ramp legend in the top left corner of the image mapread maptype filename calctype 'res' reads a Fourier map of type 'maptype' from the file named 'filename'. At present, GSAS-style (maptype = grd), JANA2000-style (maptype = stf), WIEN2k (maptype = w2k), VASP (maptype = vsp), FullProf (GFOURIER output, maptype = flp), and O Format (maptype = dn6) electron density maps are read, as are electron density and ELF files from the FP-LAPW programs ELK and EXCITING (maptype=exc) and files in the quasi-standard XCrysDen format (maptype=xsf). If a SHELX/CIF-style Fo/Fc file (maptype = fcf) or a JANA-style M80 file (maptype = m80) is given, the electron density is calculated during the initial read, which may take a few seconds. Both A/B and Fo/phi data formats (Shelx commands LIST 3 and LIST 6) are supported. The calctype may be 'Fo', 'Fc', 'Fo-Fc', '2Fo-Fc', or Fo2 (i.e. Patterson) to indicate the type of map to calculate. If this parameter is not given, an 'Fo' map is calculated. Parameter res indicates the resolution in steps per unit of the cell. If not given, it defaults to 4. mapregion xmin xmax ymin ymax zmin zmax describes the region of direct space (in fractional coordinates) that the map is to be displayed in the output. If not entered, these values default to the values given under 'mapcalclimits'. If the difference between the maximum and the minimum along one direction is zero, a 2d map will be plotted for the other two coordinates. mapslice px y pz nx ny nz type describes a planar slice through a Fourier map at the location given by the coordinates px, py, pz of a point in the plane and in the orientation determined by the plane normal nx, ny, nz. Possible type values are 1 (contoured slice), 2 (solid, color-coded blue to red) or 3 (solid, black to white). molcomp dist causes any incomplete molecules in the display box to be completed. The value of dist defines the maximum intramolecular distance. Caution: If this distance is greater than any intermolecular distance, or if the material is not molecular, the display list will overflow. nolabels removes all axis labels from the output diagrams. noshadow causes objects in the POV file not to cast shadows. occupancy 'name' 'average' 'minimum' defines the occupancy of the named site in the average structure of a modulated system, and the occupancy threshold for including individual copies in a plot of the modulated structure. Use a negative value for the sphere radius to scale atom sizes by their individual site occupancies. origin xcenter ycenter zcenter defines center of view box in crystal coordinates (defaults to 0.5 0.5 0.5). orthographic causes the camera to be changed from the normal perspective view to an orthographic view for VRML and removes all perspective from POV diagrams. pack xmin xmax ymin ymax zmin zmax defines a-,b-,c- plotting range in fractions of the axes, similar to the Pluto (Motherwell & Clegg 1978) PACK RANGE command (this is especially useful for highly oblique cells, where the orthorhombic view box does not always give satisfactory results). phaseshift 'value1' 'value2' 'value3' defines the initial phases t_n of the n'th modulation wave in a modulated structure. phong value size (used only for POV) defines the amount of Phong highlighting on spheres and ellipsoids. The value ranges between 0.0 and 1.0, where 0.0 gives no highlight, and 1.0 causes complete saturation at the center of the highlight. The size ranges from 1.0 (very dull) to 250 (highly polished). The default quantities are 0.1 and 1.0, which gives a large, dull highlight. If value is 0.0, the image can be rendered much more quickly. plane name length color defines the center of a plane group, such as CO3, that is to be drawn in a structure, where name is the name of the atom at the center and length is the maximum distance to coordinating anions. polyedge name radius color defines the thickness and color of cylinders used to emphasize the faces along the edges of polyhedra for atom name. The radius of these cylinders will also be scaled with the size of the drawing. polysz name length color defines a polyhedron, where name is the name of an atom at the center of a polyhedron and length is the maximum length of distances to atoms that are to be considered as the vertices of the polyhedron. The polyhedra can be of any desired complexity - more than tetrahedra or octahedra can be drawn. For polyhedra with both upper and lower limits (which might be desirable for intermetallic compounds), use the 'shell' command. polytolerance length polylimit length polyfudge length modifies the internal limit for the deviation of vertices from the common plane. While the default value (0.1) will always generate correct drawings, it may sometimes be desirable to increase it to create idealized views of nearly symmetrical polyhedra that would otherwise show creased surfaces. polyvert name1 name2 length color defines polyhedra in the manner of the polysz command, except that the polyhedron around the name1 atom will only include atoms of type name2. qvector value1 value2 value3 defines the components of the wave vector q for a modulated structure. rem, REM Any line preceded by this command is ignored. shell name length1 length2 color defines a polyhedral shell, where name is the name of an atom at the center of a polyhedron and length1 and length2 are the minimum and maximum lengths of distances to atoms that are to be considered as the vertices of the polyhedron. The polyhedra can be of any desired complexity, and can be stacked as desired. slab a b c alpha beta gamma xoff yoff zoff xrot yrot zrot flag defines a (possibly oblique) cutout box of the specified axis lengths and angles that is offset by xoff,yoff zoff from the origin of the structure and rotated at angles xrot yrot zrot relative to it. If flag is set to 1, any part of the structure outside the box is deleted. If flag is 2, the outline of the box is overlaid on the unchanged image to allow accurate placement of the cutout box. spgp, sgrp, or spgr symbol Space Group name consisting of the Bravais lattice symbol (must be upper case) followed by a space, the elements parallel to the first axis followed by a space, etc. Examples are I 41/a m d, P 21/n, I a 3 d, P b n m, etc. The generators will always select the origin choice with a center of symmetry at the origin. Furthermore, all monoclinic cells will have the unique axis parallel to the b axis, unless the full symbol is used, i.e. P 1 1 21/n describes a monoclinic cell with c as the unique axis. N.B. Rhombohedral space groups must be represented in the hexagonal form. sphere name radius color sphere name 'number' radius color where name is a one- or two-character symbol of the atom type, radius is the radius of the sphere in Angstrom, and color is the color of the sphere to be drawn. If the first form is used, all atoms with 'name' will be drawn. The second restricts the command to atoms with the name and number. title, titl descriptive material General description of the structure - this line may appear anywhere in the file, but is generally first. uij, Uij name number u11 u22 u33 u12 u13 u23 color defines the anisotropic thermal coefficients for an atom and color of the ellipsoid. The  name and  number should correspond to the atom input described above. For this form, the temperature factor is given by T = exp{-22jkhjhkbjkaj*ak*}, where . aj* and ak* are reciprocal lattice constants. values 'name * 'radius' values 'name' 'number' 'radius' defines additional atomic properties for the given element or individual atom. Currently the only supported property is the van der Waals radius to be used in cavity calculations (see the voids keyword). vectors turns on the orientation vector triple at a corner of the diagram. view xrot yrot zrot) where xrot, yrot and zrot are view rotation angles in Cartesian space. These values correspond to a rotation of xrot about the x axis, followed by a rotation of yrot about the new y axis, and, a rotation of zrot about the new z axis. voids 'method' 'probe_radius' 'gridx' 'gridy' 'gridz' 'color' causes cavities in the structure to be determined using the given method and probe radius (e.g.1.4 for a water molecule). 'gridx', 'gridy' and 'gridz' determine the resolution of the grid used for subdividing the unit cell. Currently supported methods are 1 for a slow but reliable, sequential test at all gridpoints, 2 for using the MSMS program of Sanner, and 3 for a pseudorandom sampling of points. Methods 2 and 3 should be considered experimental. vrml1 (used only for VRML) causes the output VRML file to have the older, VRML1 syntax for compatibility with some older viewers that are not VRML97 compliant. vrml2 or vrml97 (used only for VRML) These commands do nothing, but are kept for compatibility with old data files. VRML97 format is now the default. A description of some of the VRML97 features is given in Appendix B. Do NOT use this form unless your VRML viewer is VMRL97 compliant! x3d (used only for VRML) This command causes the output VRML file to have X3D 'Classic VRML' encoding and .x3dv extension. xyzoff u1 u2 u3 causes all atom coordinates to be shifted by -u. This command is used whenever the origin defined for a structure does not conform to the standard origin selected by the space-group generator. end, END is the last line of a file that is processed. Any information past this point will be ignored. Appendix A: On-line sources for information and software. POV - Source code for the Persistence of Vision Ray Tracer (POV-Ray) software, user documentation and precompiled executables for several platforms are available through http://www.povray.org. Code is also available through ftp.povray.org, and a number of mirror sites listed on the web site. At the time of this writing, both version 3.6 of POV and a fully functional release candidate for 3.7.0 are available. VRML - Documentation and viewers for the Virtual Reality Modeling Language are available through http://www.web3d.org. These files are particularly suitable for viewing across the Internet, therefore, many of the viewers are in the form of plug-ins for popular web browsers. In addition, stand-alone viewers are available. The files produced by DRAWxtl adhere to the VRML V1.0 format, or the VRML97 (2.0) format. For browser plug-ins, we recommend the free product available at  HYPERLINK "http://www.parallelgraphics.com/products/cortona/"http://www.parallelgraphics.com/products/cortona/. It supports Internet Explorer, Netscape, Mozilla, and FireFox browsers. Another promising cross-platform viewer is view3dscene, available at  HYPERLINK "http://vrmlengine.sourceforge.net/view3dscene.php"http://vrmlengine.sourceforge.net/view3dscene.php. ASYMPTOTE, a powerful vector graphics framework for technical illustrations, is available at  HYPERLINK "http://asymptote.sourceforge.net/"http://asymptote.sourceforge.net. Besides high-quality 2D images in a number of file formats it can also create PDF files with embedded, interactive 3D content. Source code, OS X and Windows executables for DRAWxtl are available at:  HYPERLINK "http://www.lwfinger.net/drawxtl/"http://www.lwfinger.net/drawxtl/. Linux users may want to check the package repositories of their favorite distribution for rpm or deb packages at the time of this writing, we are aware of at least Debian/Ubuntu and RedHat packages being available. Appendix B: Adding life to VRML files One of the major differences between VRML-1 and VRML97 (VRML-2) is the availability of functions that can be used to create dynamic effects such as motion and color changes. While their purpose is more obvious in macroscopic environments like rooms and buildings, these can also be a useful addition to the crystal structures generated with DRAWxtl, especially in an educational context. As there does not appear to be a universally applicable set of functions, they are not automatically included in the files generated by DRAWxtl. This section provides only a short overview of the features we have found useful in our work. A detailed description can be found in the VRML97 standard document (http://www.web3d.org/x3d/specifications/vrml/ISO-IEC-14772-VRML97) and in monographs like Carey & Bells 'The Annotated VRML 2.0 Reference Manual', which is also available online at http://www.aw.com/devpress/titles/41974.html. 1. Naming objects Dynamic effects can be added to a static scene by adding a unique name to one of the positional or material declarations (Transform or Material nodes). Its subfields like translation, rotation or color can then be set by a function that is driven by an internal timer, the viewer clicking on an object, or a combination of both. Thus, a fragment like Transform { translation -0.87100 -1.50862 -2.88 Shape { geometry Sphere {radius .5} } } Which would place an atom of diameter 0.5 at -0.871 -1.50862 -2.88, could be turned intoDEF movingSphere Transform { Shape { geometry Sphere {radius .5} } } where some function would generate translations as desired. 2. Using the internal timer All standard-conforming VRML97 browsers are expected to provide an internal clock called a TimeSensor. Its output - wallclock time in seconds - can be used as a trigger, and the fractional seconds form a sawtooth-like signal in the range from 0 to 1 that can drive periodic events. This takes the form:DEF Wallclock TimeSensor { loop TRUE stopTime 1 cycleInterval 10 } (where the speed can be regulated via the cycleInterval value). To continue our example, we could now use the output of this function to move our sphere. However, its 'heartbeat', the fractionChanged signal, is always between 0 and 1, so we need an auxiliary function to turn this into realistic coordinates. 3. Generating new coordinates or color codes VRML97 provides a series of 'Interpolator' functions to turn a periodic signal into a smooth succession of coordinate or color values. These take the form:DEF Parabola PositionInterpolator { key [ 0 .25 .5 .75 1 ] keyValue [ -0.87100 -1.50862 -2.88, -0.87100 0.50862 -2.88, -0.87100 1.50862 -2.88, -0.87100 0.50862 -2.88, -0.87100 -1.50862 -2.88] } where the 'keyValues' provided for the set of 'keys' are used to compute the function that links input and output. The example above would make our atom oscillate along the y axis around its initial position. Similar functions exist for rotations:DEF turnZ OrientationInterpolator { key [ 0 .333 .666 1 ] keyValue [ 0 0 1 0, 0 0 1 2.09, 0 0 1 4.18, 0 0 1 0.] }And for colors:DEF atomcolor ColorInterpolator { key [ 0 .1 .2 .3 .4 .5 .6 .7 .8 .9 1. ] keyValue [1. 0.6 0., 1. 0.65 0., 1. 0.7 0., 1. 0.8 0., 1. 0.9 0., 1. 1. 0. 1. 0.9 0., 1. 0.8 0., 1. 0.7 0., 1. 0.65 0., 1. 0.6 0. ] } (which would make our atom turn orange, yellow, and orange again (which may even be useful if it belongs to different coordination polyhedra or unit cells at various stages of its movement). 4. Connecting effects and objects The values that are produced by Sensor or Interpolator functions have to be sent to the desired objects (or other functions) via specific routes. In our example, we must feed the output of our TimeSensor to our OrientationInterpolator, and the new coordinates that it generates must be routed to the Transform node around our atom. Thus, ROUTE Wallclock.fraction_changed TO Parabola.set_fraction ROUTE Parabola.value_changed TO movingSphere.set_translation And OrROUTE Wallclock.fraction_changed TO turnZ.set_fraction ROUTE turnZ.value_changed TO movingSphere.set_rotation ROUTE Wallclock.fraction_changed TO atomcolor.set_fraction ROUTE atomcolor.value_changed TO spherematerial.set_color (for the other examples) is needed to put our atom in motion. 5. More general functions Further (and more complex) dependencies between events and actions can be defined via small functions or programs written in JavaScript. If, for instance, we wanted to turn the wallclock time itself into a signal that fits our purpose better than the sawtooth-like 'fraction_changed', we could pass it through this function:DEF mytimer Script { eventIn SFTime division eventOut SFFloat output url "vrmlscript: function division (input) { output = input / 3 - Math.floor (input/3); } " } and then ROUTE Wallclock.time TO mytimer.division ROUTE mytimer.output TO Parabola.set_fraction ROUTE Parabola.value_changed TO movingSphere.set_translation to move our atom. 6. Switching between alternate representations It is sometimes useful to depict a structure in different representations, for instance as an ORTEP-style drawing of the individual atoms and reduced to the coordination polyhedra around the cation or the anion. With VRML97, these can be combined in a single file, where clicking on any part of the structure switches to another representation. To achieve this, the different parts form the choices of a 'Switch' statement that is coupled to a TouchSensor:DEF selectOne Switch { choice [ View1{} View2{} View3{} ] whichChoice 0 } DEF ClickMe TouchSensor{} (where the different Views are either complete definitions or references to prototypes as explained below). The TouchSensor envelopes the object that is contained in the same Transform node (which is the complete structure in this case), it is triggered whenever the viewer moves the pointer over it and presses a button. Normally, only the first view (choice 0 of the switch) is visible. If the output of the TouchSensor is connected to a Script that changes the choice counter:DEF Trigger Script { eventIn SFBool doit eventOut SFInt32 set_hide url "javascript: function doit(touched) { if (touched) { set_hide = set_hide +1 ; if (set_hide > 2) set_hide = 0; } } " } ROUTE Trigger.set_hide TO selectOne.set_whichChoice ROUTE ClickMe.isActive TO Trigger.doit the representation can be switched at any time by a simple mouse click, while the orientation is preserved. 7. Animating larger frameworks Many dynamic effects can be used in the same scene file. Note, however, that the destinations of a ROUTE must have unique names and there must be individual ROUTEs leading from the transforming function to them. So, if you want several moving spheres in the example above, you must name them DEF movingSphere1 {...} DEF movingSphere2 {...} and route the new coordinates with ROUTE Parabola.value_changed TO movingSphere1.set_translation ROUTE Parabola.value_changed TO movingSphere2.set_translation If you want to modify groups of objects (several atoms or polyhedra) in the same way, it is probably best to add a Transform node that encompasses all of them, and then modify its properties. If you want to animate larger entities (polyhedral building blocks or layers) within a crystal structure, it may be easier to have DRAWxtl generate the desired portions separately and then copy them into the final file than to identify and group them in the output of a single DRAWxtl run. To improve readability, you can also group these sections as PROTOtypes that can be referenced through their names. Thus, a combination of a ball-and-stick model and a polyhedral component could be grouped as: PROTO BallAndStick [] { Transform { children [ ... lots of Spheres and Cylinders here ... ] } } PROTO Polyhedra[] { Transform { children [ ... lots of IndexedFaceSets ... ] ] } and finally called as: BallAndStick{} Polyhedra{} which is especially attractive if this is part of a Switch node (as described above) or a layered structure where the layers are animated to visualize phase transitions. File vrml2.wrl in the distribution set demonstrates a self-rotating fragment of the faujasite structure. Table I. Color Names and Associated RGB Values. Color NameRGBColor NameRGBAquamarine0.4392160.8588240.576471IndianRed0.3098040.1843140.184314BakersChoc0.360.20.09Khaki0.6235290.6235290.372549Black000LightBlue0.749020.8470590.847059Blue001LightGray0.6588240.6588240.658824BlueViolet0.623520.3725490.623529LightGrey0.6588240.6588240.658824Brass0.710.650.26LightSteelBlue0.5607840.5607840.737255BrightGold0.850.850.1LightWood0.910.760.65Bronze0.550.470.14LimeGreen0.1960780.80.196078Bronze20.650.490.24Magenta101Brown0.6470590.1647060.164706MandarinOrange0.890.470.2CadetBlue0.3725490.6235290.623529Maroon0.5568630.1372550.419608Clear111MediumAquamarine0.1960780.80.6CoolCopper0.850.530.1MediumBlue0.1960780.1960780.8Copper0.720.450.2MediumForestGreen0.4196080.5568630.137255Coral10.4980390MediumGoldenrod0.9176470.9176470.678431CornflowerBlue0.2588240.2588240.435294MediumOrchid0.5764710.4392160.858824Cyan011MediumSeaGreen0.2588240.4352940.258824DarkBrown0.360.250.2MediumSlateBlue0.4980391DarkGreen0.1843140.3098040.184314MediumSpringGreen0.4980391DarkOliveGreen0.3098040.3098040.184314MediumTurquoise0.4392160.8588240.858824DarkOrchid0.60.1960780.8MediumVioletRed0.8588240.4392160.576471DarkPurple0.530.120.47MediumWood0.650.50.39DarkSlateBlue0.4196080.1372550.556863Mica000DarkSlateGray0.1843140.3098040.309804MidnightBlue0.1843140.1843140.309804DarkSlateGrey0.1843140.3098040.309804Navy0.1372550.1372550.556863DarkTan0.590.410.31NavyBlue0.1372550.1372550.556863DarkTurquoise0.4392160.5764710.858824NeonBlue0.30.31DarkWood0.520.370.26NeonPink10.430.78DimGray0.3294120.3294120.329412NewMidnightBlue000.61DimGrey0.3294120.3294120.329412NewTan0.920.780.62DkGreenCopper0.290.460.43OldGold0.810.710.23DustyRose0.520.390.39Orange10.50Feldspar0.820.570.46OrangeRed10.4980390Firebrick0.5568630.1372550.137255Orchid0.8588240.4392160.858824Flesh0.960.80.69PaleGreen0.5607840.7372550.560784ForestGreen0.1372550.5568630.137255Pink0.7372550.5607840.560784Gold0.80.4980390.196078Plum0.9176470.6784310.917647Goldenrod0.8588240.8588240.439216Quartz0.850.850.95Gray0.7529410.7529410.752941Red100Gray050.050.050.05RichBlue0.350.350.67Gray100.10.10.1Salmon0.4352940.2588240.258824Gray150.150.150.15Scarlet0.550.090.09Gray200.20.20.2SeaGreen0.1372550.5568630.419608Gray250.250.250.25SemiSweetChoc0.420.260.15Gray300.30.30.3Sienna0.5568630.4196080.137255Gray350.350.350.35Silver0.90.910.98Gray400.40.40.4SkyBlue0.1960780.60.8Gray450.450.450.45SlateBlue00.4980391Gray500.50.50.5SpicyPink10.110.68Gray550.550.550.55SpringGreen010.498039Gray600.60.60.6SteelBlue0.1372550.4196080.556863Gray650.650.650.65SummerSky0.220.690.87Gray700.70.70.7Tan0.8588240.5764710.439216Gray750.750.750.75Thistle0.8470590.749020.847059Gray800.80.80.8Turquoise0.6784310.9176470.917647Gray850.850.850.85VeryDarkBrown0.350.160.14Gray900.90.90.9Violet0.3098040.1843140.309804Gray950.950.950.95VioletRed0.80.1960780.6Green010VLightGrey0.80.80.8GreenCopper0.320.490.46Wheat0.8470590.8470590.74902GreenYellow0.5764710.8588240.439216White111Grey0.7529410.7529410.752941Yellow110HuntersGreen0.130.370.31YellowGreen0.60.80.196078Table II. Color Names Sorted by RGB Values. Color NameRGBColor NameRGBBlack000Firebrick0.5568630.1372550.137255Mica000Maroon0.5568630.1372550.419608NewMidnightBlue000.61Sienna0.5568630.4196080.137255Blue001LightSteelBlue0.5607840.5607840.737255SlateBlue00.4980391PaleGreen0.5607840.7372550.560784Green010MediumOrchid0.5764710.4392160.858824SpringGreen010.498039GreenYellow0.5764710.8588240.439216Cyan011DarkTan0.590.410.31Gray050.050.050.05DarkOrchid0.60.1960780.8Gray100.10.10.1Gray600.60.60.6HuntersGreen0.130.370.31YellowGreen0.60.80.196078Navy0.1372550.1372550.556863BlueViolet0.623520.3725490.623529NavyBlue0.1372550.1372550.556863Khaki0.6235290.6235290.372549SteelBlue0.1372550.4196080.556863Brown0.6470590.1647060.164706ForestGreen0.1372550.5568630.137255Bronze20.650.490.24SeaGreen0.1372550.5568630.419608MediumWood0.650.50.39Gray150.150.150.15Gray650.650.650.65MidnightBlue0.1843140.1843140.309804LightGray0.6588240.6588240.658824DarkGreen0.1843140.3098040.184314LightGrey0.6588240.6588240.658824DarkSlateGray0.1843140.3098040.309804Turquoise0.6784310.9176470.917647DarkSlateGrey0.1843140.3098040.309804Gray700.70.70.7MediumBlue0.1960780.1960780.8Brass0.710.650.26SkyBlue0.1960780.60.8Copper0.720.450.2LimeGreen0.1960780.80.196078Pink0.7372550.5607840.560784MediumAquamarine0.1960780.80.6LightBlue0.749020.8470590.847059Gray200.20.20.2Gray750.750.750.75SummerSky0.220.690.87Gray0.7529410.7529410.752941Gray250.250.250.25Grey0.7529410.7529410.752941CornflowerBlue0.2588240.2588240.435294VioletRed0.80.1960780.6MediumSeaGreen0.2588240.4352940.258824Gold0.80.4980390.196078DkGreenCopper0.290.460.43Gray800.80.80.8Gray300.30.30.3VLightGrey0.80.80.8NeonBlue0.30.31OldGold0.810.710.23IndianRed0.3098040.1843140.184314Feldspar0.820.570.46Violet0.3098040.1843140.309804Thistle0.8470590.749020.847059DarkOliveGreen0.3098040.3098040.184314Wheat0.8470590.8470590.74902GreenCopper0.320.490.46CoolCopper0.850.530.1DimGray0.3294120.3294120.329412BrightGold0.850.850.1DimGrey0.3294120.3294120.329412Gray850.850.850.85VeryDarkBrown0.350.160.14Quartz0.850.850.95Gray350.350.350.35MediumVioletRed0.8588240.4392160.576471RichBlue0.350.350.67Orchid0.8588240.4392160.858824BakersChoc0.360.20.09Tan0.8588240.5764710.439216DarkBrown0.360.250.2Goldenrod0.8588240.8588240.439216CadetBlue0.3725490.6235290.623529MandarinOrange0.890.470.2Gray400.40.40.4Gray900.90.90.9DarkSlateBlue0.4196080.1372550.556863Silver0.90.910.98MediumForestGreen0.4196080.5568630.137255LightWood0.910.760.65SemiSweetChoc0.420.260.15Plum0.9176470.6784310.917647Salmon0.4352940.2588240.258824MediumGoldenrod0.9176470.9176470.678431DarkTurquoise0.4392160.5764710.858824NewTan0.920.780.62Aquamarine0.4392160.8588240.576471Gray950.950.950.95MediumTurquoise0.4392160.8588240.858824Flesh0.960.80.69Gray450.450.450.45Red100MediumSlateBlue0.4980391Magenta101MediumSpringGreen0.4980391SpicyPink10.110.68Gray500.50.50.5NeonPink10.430.78DarkWood0.520.370.26Coral10.4980390DustyRose0.520.390.39OrangeRed10.4980390DarkPurple0.530.120.47Orange10.50Scarlet0.550.090.09Yellow110Bronze0.550.470.14Clear111Gray550.550.550.55White111 Page  PAGE 6 - 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5.262167694763 0.270965603173D+01 -0.276680177143D-02 3.024295725884 5.419247327442 0.271688259423D+01 -0.276680177143D-02 3.024295725884 5.576326960122 0.272567165673D+01 -0.276680177143D-02 3.024295725884 5.733406592801 0.273563259423D+01 -0.276680177143D-02 3.024295725884 5.890486225481 0.274715603173D+01 -0.276680177143D-02 3.024295725884 6.047565858160 0.275907009423D+01 -0.276680177143D-02 3.024295725884 6.204645490840 0.277176540673D+01 -0.276680177143D-02 2.4967575741 5.0043982370 DRAWxtl/examples/bucky.str0000644000076400001440000000050011234413433015216 0ustar fingeruserstitle Buckyball cell 14.16 14.16 14.16 pack .03 .06 -0.1 .1 .20 .30 molcomp 1.5 spgp F m 3 sphere c 0.4 Red bond c c 0.1 1.2 1.5 Gray80 atom c 1 0.04908 0.00000 0.24510 atom c 2 0.10028 0.08284 0.21346 atom c 3 0.18313 0.05120 0.16226 origin 0 0 0 view -18 0 0 box 0.0 Black magnification 0.8 phong 1.0 30.0 vrml97 end DRAWxtl/examples/CaAu2.struct0000644000076400001440000000321211234413433015513 0ustar fingerusersCaAu2 B LATTICE,NONEQUIV.ATOMS: 274_Imma MODE OF CALC=RELA unit=ang 8.692744 13.388715 15.221750 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.55010000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.44990000 Ca1 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 20.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.05010000 Z=0.17010000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.94990000 Z=0.82990000 -2: X=0.00000000 Y=0.55010000 Z=0.82990000 -2: X=0.00000000 Y=0.44990000 Z=0.17010000 Au1 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 79.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.0000000 0-1 0 0.0000000 0 0-1 0.0000000 1 -1 0 0 0.0000000 0-1 0 0.0000000 0 0-1 0.0000000 2 1 0 0 0.0000000 0 1 0 0.0000000 0 0 1 0.0000000 3 -1 0 0 0.0000000 0 1 0 0.0000000 0 0 1 0.0000000 4 1 0 0 0.0000000 0-1 0 0.5000000 0 0 1 0.0000000 5 -1 0 0 0.5000000 0 1 0 0.0000000 0 0-1 0.5000000 6 -1 0 0 0.0000000 0-1 0 0.5000000 0 0 1 0.0000000 7 1 0 0 0.5000000 0 1 0 0.0000000 0 0-1 0.5000000 8 DRAWxtl/examples/CaAu2.struct.str0000644000076400001440000000072311234413433016326 0ustar fingeruserstitl imported import wien2k CaAu2.struct box 0.020 Black background White axislines 0.00 Gray20 finish 0.00 0.00 0.00 0.00 aimsurf Ca 1 Ca.surf solid Green aimsurf Au 1 Au.surf mesh Blue orthographic sphere Ca 0.200 Red sphere Au 0.200 Gold labeltext -0.110 -0.110 -0.110 o labeltext 1.110 0.000 0.000 a labeltext 0.000 1.110 0.000 b labeltext 0.000 0.000 1.110 c pack -0.05 1.00 -0.10 0.40 -0.10 0.40 view -159.4 -19.2 -157.8 end DRAWxtl/examples/Cassiterite.str0000644000076400001440000000065411234413433016372 0ustar fingeruserstitl cassiterite spgp P 42/m n m cell 4.738 4.738 3.187 atom Sn 1 0 0 0 atom O 1 .3071 .3071 0 axislines 0.00 Black box 0.020 Black background White finish 0.00 0.00 0.00 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Zn-reichster Teil TITL CCD 2566; T= 203 K !! Zn2-Hantel ganz deutlich !!! 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Z?Un6$C@EZ@)ABA׃MARAETARA^MABA)A౽]0Kzft@IV`@I@n@u@H@U:>ڽ:>,@@Kq@@`@Dߛm> pթv?3?TQ?vǿR勿NrK=*?3?Y ?⿿rK0Oz7Y >Z?i?@'?%j?iK@ @@`E@g< @< @E@@@TsK@|?\'??Y?~>Yc[0F ?-?xs?TG=Y֋{r,>?!@hm@e]@Z@Ph@S!@f?ҭ>`@?Q4VtGC>I\lK0j Ű޳?@?2n?py?f?=@pn@I@zy@LK@n@=@"?y?Un??a@?[ W0 꿽>>l9@drW6?`@7@ u@wG@Rp1@BvG@Cu@#@`@O@&+@r!@r[ x"(!OmJ㿿e,<=?@ڿ?>H>?8?A@E=)@>)@ F@6B?>>ܿ?@?Ȭ=뿿Ң n>? C3@O@ P>?S3@{u@@R(PFRP (p?>V ?6sU=?Y@J?{jonӾ YVv%4vXOhӾ M?W@w?Dž=:s!s6 ?S>9YPVFFNm@u@R23@4g>nbݿ 5G59ݿ P>Gݿ?BG@i@eRFuz"{,?5Ҡ?p@ tH=n?I*@E?>R<"fuh$JR<> ?+@l?ѷ='pgՠ?%?=!żU"VF eSc@zG@ڛ?Zݿ]GNԆ1@i@+[ Y~?*@Vv?p)@O!\A??@L@?a?7Z?%"￉$ Z?e?0?M@ @kA?gS!03v?b@g?Bnb KBPd@uw1@n>/5TU@'A3\A'A0U@nA'AvMF9p>G@|@U牣J=?eY?Ž!翛e̿DR=??x?,?k?j?bŽnmndƽB?n?0?|?h??c=h̿翌ŽV?M?MkI=Zfa{@G@o>FM'A2oAbBbBnAUkBaBS7\AM_5T?u@Ǩ!@,a5j^ˈG]>?? ?>eJX=Y?'[?H=7¾Ғ=:[?xY?Ԉ=3> ?C=?f]>шZ^V>?6<(5Y!@u@?4jM^<\A~cBlB[BUkBpBZBaB'AW8+ݿ(L3@/(@?hrDsGbr $G/R>q?X?y=񿙇 L>ߤ>S>pR>S>3>Y 񿌠z=e?q?pL>aJ/>g /d0Or'&?-@U3@Aݿ8'AcB3\BhBpBpBBMjBlA!U@YG > M@;`@>ݿ}ǿJ0T9Ф6=v?:V@g?ӿN]Oa/>ч>>|>y>&>ׇb/F\O3ӿ&g?T[@{t?x7=9A/Ioǿݿ >`@S@>GCU@RrAUmBBBpBOCpDRAWxtl/examples/cesi182.cif0000644000076400001440000003763411234413433015232 0ustar fingerusers #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2000 Version : 25/06/2004' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ? # name ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Petricek, V. & Dusek, M. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. # use this reference if Diamond ver. 2 was used for visualization Brandenburg, K. (1999). DIAMOND. Version. 2.1c. Crystal Impact GbR, Bonn, Germany. # use this reference if Diamond ver. 3 was used for visualization in preparation # use this reference if SIR97 was used for solving of the structure Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). SIR97. A Package for Crystal Structure Solution by Direct Methods and Refinement, Bari, Rome, Italy. # use this reference if bond valences were calculated Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # use this reference if Xshape wase used for crystal shape refinement Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_(I) #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ce1 Si2' _chemical_formula_weight 196.3 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name 'I2/b(\a\b0)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2-x2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,1/2+x2,-x3,x4 5 1/2+x1,1/2+x2,1/2+x3,x4 6 1/2-x1,-x2,1/2+x3,-x4 7 1/2-x1,1/2-x2,1/2-x3,-x4 8 1/2+x1,x2,1/2-x3,x4 _cell_length_a 4.1802(5) _cell_length_b 4.1859(4) _cell_length_c 13.8501(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 242.35(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.20100 0.61000 0.00000 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.3781(10) _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu 19.344 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total ? _reflns_number_gt ? _reflns_threshold_expression ? _refine_ls_structure_factor_coef ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_goodness_of_fit_ref ? _refine_ls_goodness_of_fit_gt ? _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Ce -0.249 2.633 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 21.167101 2.81219 19.769501 0.226836 11.8513 17.608299 3.33049 127.112999 1.8626 Si 0.082 0.070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.2915 2.4386 3.0353 32.333698 1.9891 0.6785 1.541 81.693703 1.1407 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ce1 Ce 0 0.25 0.12556(4) Uani 0.0028(2) 4 1 d . . . Si1 Si 0 0.25 0.5387(6) Uani 0.0099(9) 4 1 d . . . Si2 Si 0 0.25 0.7060(3) Uani 0.0107(7) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ce1 Ce 0.0027(3) 0.0027(3) 0.0031(3) -0.00020(16) 0 0 Si1 Si 0.0155(18) 0.0048(13) 0.0094(18) -0.0051(10) 0 0 Si2 Si 0.0102(11) 0.0079(11) 0.0139(13) -0.0009(8) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.20100 0.61000 0.00000 2 0.40200 1.22000 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Si1 1 1 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Si1 0 1.438(3) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ce1 x 1 0 0.00395(16) Ce1 y 1 0 -0.0010(2) Ce1 z 1 0.00005(7) 0 Si1 x 1 0 -0.0051(7) Si1 y 1 0 -0.0260(7) Si1 z 1 0.0004(7) 0 Si1 x 2 0 -0.0006(11) Si1 y 2 0 0.0116(11) Si1 z 2 0.0004(9) 0 Si2 x 1 0 -0.0083(10) Si2 y 1 0 0.0021(12) Si2 z 1 0.0034(4) 0 loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ce1 U11 1 0.0003(2) 0 Ce1 U22 1 -0.0002(3) 0 Ce1 U33 1 -0.0006(4) 0 Ce1 U12 1 0.00227(19) 0 Ce1 U13 1 0 0.0006(3) Ce1 U23 1 0 -0.0003(3) Ce1 U11 2 0.0000(4) 0 Ce1 U22 2 0.0006(3) 0 Ce1 U33 2 -0.0002(5) 0 Ce1 U12 2 0.0001(3) 0 Ce1 U13 2 0 -0.0004(3) Ce1 U23 2 0 -0.0005(3) Si1 U11 1 0.0367(19) 0 Si1 U22 1 0.0232(17) 0 Si1 U33 1 0.043(3) 0 Si1 U12 1 -0.0010(14) 0 Si1 U13 1 0 -0.0013(12) Si1 U23 1 0 -0.0003(12) Si2 U11 1 -0.0035(15) 0 Si2 U22 1 0.0046(18) 0 Si2 U33 1 -0.005(3) 0 Si2 U12 1 -0.0012(12) 0 Si2 U13 1 0 -0.0042(15) Si2 U23 1 0 -0.0090(16) Si2 U11 2 -0.001(3) 0 Si2 U22 2 0.001(2) 0 Si2 U33 2 -0.005(3) 0 Si2 U12 2 -0.0002(18) 0 Si2 U13 2 0 0.003(2) Si2 U23 2 0 -0.001(2) #======================================================================= DRAWxtl/examples/cesi182.cif.str0000644000076400001440000000077011234413433016030 0ustar fingeruserstitl imported import cif cesi182.cif 2 box 0.020 Black background White ellipsoids 0.50 axislines 0.00 Gray20 finish 0.00 0.00 0.00 0.00 sphere Ce 0.400 Red sphere Si 0.400 Green labeltext -0.120 -0.119 -0.036 o labeltext 1.120 0.000 0.000 a labeltext 0.000 1.119 0.000 b labeltext 0.000 0.000 1.036 c pack -0.05 1.05 -0.05 1.05 -0.05 1.05 view 100.9 -20.5 -3.9 mapread m81 cesi182.m81 mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 end DRAWxtl/examples/cesi182.m810000644000076400001440001251240011234413433015066 0ustar fingerusers3-???@@L=L= ף<=??I~U|N?ƿ@@@A@_v>(\Jv>r@CA@@B@2ƿ4Nt}I~*? #>"?@p@@\@O@J?T? 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(@@?@F@Y@@a?T<?*?%@@p@W@l@'@>.??W&@H?9% i> @@jb@H@Z@@}@@%@Nɹ@?B@ @@y@"?D?H?ǹҼmyȾ߾ξ?o@Ƿ@a@`@Nɹ@G[@q@r@3,@yr&?P ?h @!?N\r<%>d?fp?o9k>d$@YpD@lQ@G[@@$@B@>_¿ic @~@?Y|elye?~@E @icئ¿q+>Y@@%@@?G[@lQ@mD@w@hC>gp?K?G>L\/?l @ ?o: &?:,@r@zq@?G[@ɹ@D@`@ķ@k@?ξD'߾jȾAǹܩ??D-?y@@) @IC@ɹ@@@&@[@ X@H@^@@ @Er>(8%hH?ς&@?J.?'@ o@W@@+@@+?ʖ?ϔ<[c?Y@{@h@@@)&@T?:J?ﶤ@\@@@?@d#%>+?I~U|NAƿ@@@A@_v>(\Gv>r@DA@@D@2ƿ4Nt}I~*?">"}?@o@@\@T@;J?T?(@@?@E@Y@5a?2<?*?)@@p@W@l@'@>.??V&@ϥH?:%h> @@mb@ H@Z@@|@@)@Uɹ@EB@ @@y@"?ND?(?9ǹ򼼿yȾq߾eξ?o@Ƿ@a@d@Uɹ@F[@q@r@3,@}r&?P ?h @!?N\r<>Z?fp?^o2k>h$@]pD@lQ@F[@@$@B@>e¿c @~@?C|elye?~@? @cߦ¿+>X@0%@@3G[@lQ@mD@|@]C> gp?C?8>T8%LH?ς&@?J.?'@ o@W@@-@@+??k+?I~U|N?ƿ@@@A@_v>(\Jv>r@CA@@B@2ƿ4Nt}I~Q/CW DRAWxtl/examples/cif_test.cif0000644000076400001440000000424011234413433015637 0ustar fingerusersdata_9839-ICSD _audit_creation_date 97-05-09 _audit_creation_method 'generated by RETRIEVE 2.0' _database_code_ICSD 9839 _chemical_name_systematic 'Calcium titanium silicate *' _chemical_name_mineral 'Titanite' _chemical_formula_structural 'Ca Ti Si O5' _chemical_formula_sum 'Ca O5 Si Ti' _publ_section_title ; High-temperature structural study of the P21/A - A2/A phase transition in synthetic titanite, Ca Ti Si O~5~ ; loop_ _publ_author_name 'Taylor, M' 'Brown, G E' _journal_name_full 'American Mineralogist' _journal_coden_ASTM AMMIAY _journal_volume 61 _journal_year 1976 _journal_page_first 435 _journal_page_last 447 _cell_length_a 7.060+2 _cell_length_b 8.737+3 _cell_length_c 6.565+3 _cell_angle_alpha 90 _cell_angle_beta 113.73 _cell_angle_gamma 90 _cell_volume 370.7 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'A 1 2/a 1 S' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2-y,1/2-z' '1/2-x,y,1/2-z' '1/2+x,1/2-y,z' 'x,1/2+y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,-z' '1/2+x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Ti4+ 4.000 Si4+ 4.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 4 e 0.25 0.4187+2 0.25 1. 0 d Ti1 Ti4+ 4 c 0.5 0.25 0.75 1. 0 d Si1 Si4+ 4 e 0.75 0.4331+2 0.25 1. 0 d O1A O2- 4 e 0.75 0.3197+6 0.75 1. 0 d O2 O2- 8 f 0.9104+5 0.3160+4 0.4342+6 1. 0 d O3 O2- 8 f 0.3820+5 0.4600+4 0.6467+6 1. 0 d DRAWxtl/examples/cif_test.str0000644000076400001440000000054611234413433015713 0ustar fingeruserstitle CaTiSiO5 import cif cif_test.cif xyzoff 0 .25 .25 rem bounds 5 5 4 edges 0.05 Black box 0.020 Black vrml97 axislines 0.08 White background White finish 0.00 0.00 0.00 0.00 view 20.2 -41.5 -12.8 phong 0.40 25.00 sphere Ca 0.500 Yellow polysz Si 1.700 Red polysz Ti 2.200 Blue pack -0.10 1.10 -0.10 1.10 -0.10 1.00 end DRAWxtl/examples/corundum2.str0000644000076400001440000000120011234413433016015 0ustar fingeruserstitle Corundum cell 4.76055 4.9965 12.05 90. 90. 120. spgp R -3 c atom Al 1 0 0 0.35192 atom O 1 0.30627 0.0 0.25 rem pack -0.25 1.25 -0.25 1.25 -0.25 1.25 axislines 0.02 Black box 0.010 Black background White finish 0.00 0.00 0.00 0.00 orthographic labeltext -0.105 -0.100 -0.041 o labeltext 1.105 0.000 0.000 a labeltext 0.000 1.100 0.000 b labeltext 0.000 0.000 1.041 c pack 0.00 1.00 0.00 1.00 0.00 1.00 view -0.1 -0.0 -0.4 mapcontour2d 0.000 0.500 3.000 Black mapcontour2d -3.000 0.500 -0.500 Red mapread grd corundum.grd mapregion 0.0000 1.0000 0.0000 1.0000 0.3000 0.3000 end DRAWxtl/examples/corundum.grd0000644000076400001440000211012511234413433015710 0ustar fingerusersDemo using NIST BT-1 alumina data FCLC 4.76056 4.76056 12.99656 90.0000 90.0000 120.0000 24 24 64 0.568119228 0.348358124 0.0192275215 0.0112206321 0.102958165 -0.196615472 -0.605047584 -0.123106308 1.53251302 3.12791085 3.17654777 1.72569835 0.206705868 -0.364076942 -0.274468809 -0.186734721 -0.199426457 -0.186734721 -0.274468809 -0.364076942 0.206705868 1.72569835 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DRAWxtl/examples/cryptate.str0000644000076400001440000000334211234413433015743 0ustar fingeruserstitl Na+ 2.2.2-crypt / Na- molcomp 1.50 inline csd #CRYPNA1073750417 20 9 0 0 0 18 4 7 21 0 44132200000000011000000074 883 883 2926 90 90 120222000 1 1 2 0 0 0 0106155R32 340 R=0.0940 211 0121 0112 0211 4121 8112 8211 8121 4112 4101 0201 0112 0021 0011 0112 0 101 4201 8112 8021 4011 8112 8101 8201 4112 4021 8011 4112 4121 0211 0110 0 121 8211 4110 4121 4211 8110 8201 0101 0110 0011 0021 0110 0201 8101 4110 4 011 8021 4110 4201 4101 8110 8011 4021 8110 8 C 68N 68NA168O 68 C1 18400 9000 10760 C2 32100 18200 8290 C3 39100 35000 1970 NA1 0 0 0 NA2 33333 -33333 16667 N1 0 0 9280 O1 30800 17600 3470 C1C -9000 9400 10760 C1D -9400 -18400 10760 N1I 0 0 -9280 O1C -17600 13200 3470 O1D -13200 -30800 3470 O1I 17600 30800 -3470 O1L 13200 -17600 -3470 O1M -30800 -13200 -3470 C3I 35000 39100 -1970 C2C -18200 13900 8290 C2D -13900 -32100 8290 C1I 9000 18400 -10760 C1L 9400 -9000 -10760 C1M -18400 -9400 -10760 C3C -35000 4100 1970 C3D -4100 -39100 1970 C2I 18200 32100 -8290 C2L 13900 -18200 -8290 C3L 4100 -35000 -1970 C2M -32100 -13900 -8290 C3M -39100 -4100 -1970 2 716 6 0 1 3 6 6 4 4 4 4 4 413 8 910101011121314141515 4 711171218192420252127 22282326 vrml97 axislines 0.08 White box 0.020 White background White finish 0.00 0.00 0.00 0.00 view 0.0 -0.0 0.0 bond C C 0.100 1.200 1.550 Black bond C N 0.100 1.200 1.500 Black bond C O 0.100 1.200 1.450 Black sphere C 0.100 Black sphere O 0.100 Red sphere N 0.100 Blue sphere NA 0.200 Yellow pack 0.00 1.00 0.00 1.00 0.00 1.00 end DRAWxtl/examples/cs5feo4_a_cut.str0000644000076400001440000000474511234413433016543 0ustar fingerusersvrml97 titl Cs5 FeO4 spgp P 21/c rem spheres O 0.22288 Gray30 rem spheres DD 0.7 Yellow rem bonds AS AS 0.1 1.0 2.5 Gray60 rem bonds DD DD 0.1 1.0 10 Gray60 inline shelx TITL Cs36 Fe4 O24 G138_3 CCD-Messung 1761 , 248 K, 29.5.2004 CELL 0.7107 8.8078 10.6736 11.1566 90.0000 97.3538 90.0000 ZERR 4 0.0013 0.0016 0.0017 0.0025 0.0027 0.0025 REM ******************************************************* REM * P 21/c Tidy o.k. noch keine Absorptionskorrektur REM ******************************************************* LATT 1 SYMM -X,.5+Y,.5-Z SFAC CS FE O UNIT 20 4 16 OMIT 0 L.S. 20 ACTA WGHT 0.030500 5.333600 EXTI 0.001375 FVAR 0.07907 CS1 1 0.039318 0.330997 0.032383 11.00000 0.02667 0.02508 = 0.01763 0.00326 0.00408 0.00221 CS2 1 0.730536 0.347986 0.260750 11.00000 0.02153 0.01722 = 0.03136 0.00154 0.00122 -0.00161 CS3 1 0.441085 0.190180 0.022001 11.00000 0.02193 0.02610 = 0.01917 0.00124 0.00262 -0.00227 CS4 1 0.110229 0.492548 0.360325 11.00000 0.02210 0.02351 = 0.01924 0.00110 0.00397 0.00146 CS5 1 0.396576 0.531388 0.139718 11.00000 0.02438 0.02019 = 0.02056 -0.00139 0.00641 0.00034 FE1 2 0.221380 0.166226 0.268115 11.00000 0.02333 0.02030 = 0.01614 0.00065 0.00165 0.00244 O1 3 0.206784 0.072062 0.122146 11.00000 0.02447 0.02447 = 0.01663 -0.00094 0.00402 -0.00397 O2 3 0.287662 0.061565 0.402947 11.00000 0.02743 0.02765 = 0.01520 0.00670 0.00225 0.00757 O3 3 0.024281 0.230035 0.282699 11.00000 0.02535 0.03006 = 0.02399 0.00109 0.00415 0.00897 O4 3 0.363445 0.296956 0.256943 11.00000 0.04243 0.02592 = 0.02388 -0.00126 0.00658 -0.01293 HKLF 4 1 REM Cs36 Fe4 O24 G138_3 CCD-Messung 1761 , 248 K, 29.5.2004 REM R1 = 0.0259 for 2080 Fo > 4sig(Fo) and 0.0343 for all 2491 data REM 92 parameters refined using 0 restraints axislines 0.00 Gray20 box 0.020 Black background White finish 0.00 0.00 0.00 0.00 edges 0.05 Green slab 16.00 18.06 4.00 90.00 90.00 90.00 8.00 7.00 2.00 0.00 45.00 0.00 1 view 100.0 0.5 -65.3 sphere CS 0.432 Gray55 polysz FE 2.200 Red pack -0.40 1.40 -0.40 1.40 -0.40 1.40 end DRAWxtl/examples/csas.fcf0000644000076400001440000004106011234413433014766 0ustar fingerusers# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_sl97 _shelx_title 'E CsAs2O3 schwarz' _shelx_refln_list_code 3 _shelx_F_calc_maximum 255.23 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7416 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' 'x, x-y, z' '-x+y, y, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, z+1/2' '-x, -x+y, z+1/2' 'x-y, -y, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, -z-1/2' 'x, x-y, -z-1/2' '-x+y, y, -z-1/2' _cell_length_a 7.0872 _cell_length_b 7.0851 _cell_length_c 10.4787 _cell_angle_alpha 89.996 _cell_angle_beta 89.996 _cell_angle_gamma 120.004 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 14 5.0481 4.4299 -7.3464 0.0000 0 1 0 36.8870 0.4582 -32.2420 0.0000 -1 2 0 232.8871 0.8699 254.9857 0.0000 0 2 0 48.8365 0.4986 -52.7873 0.0000 -1 3 0 78.5372 0.6153 80.6476 0.0000 0 3 0 135.7567 1.0176 135.5295 0.0000 -2 4 0 174.4279 0.9050 174.6310 0.0000 -1 4 0 32.3648 0.3092 -33.4043 0.0000 0 4 0 40.2679 0.7463 42.5151 0.0000 -2 5 0 21.9728 0.4012 -20.1954 0.0000 -1 5 0 128.4968 0.4785 129.8199 0.0000 0 5 0 43.3101 0.6013 49.3317 0.0000 -3 6 0 158.4123 0.6013 159.0865 0.0000 -2 6 0 4.0124 1.3730 0.7899 0.0000 -1 6 0 18.8620 0.5715 -21.4331 0.0000 0 6 0 45.7853 0.8919 46.3410 0.0000 -3 7 0 2.2592 1.9681 -1.3473 0.0000 -2 7 0 56.5823 0.4803 58.8949 0.0000 -1 7 0 18.5333 0.6662 21.4281 0.0000 0 7 0 4.5851 2.3761 4.8157 0.0000 -4 8 0 34.3587 0.7743 35.3801 0.0000 -3 8 0 2.1161 2.3063 -2.8032 0.0000 -2 8 0 29.4537 0.6661 25.6490 0.0000 -1 8 0 39.7440 0.8621 38.9920 0.0000 0 8 0 14.4092 1.5952 -8.6334 0.0000 -4 9 0 20.5627 1.0691 18.4786 0.0000 -3 9 0 20.8485 1.7007 21.6634 0.0000 -2 9 0 11.4702 2.7153 -8.7442 0.0000 0 1 1 23.7643 0.2713 -21.4041 0.0000 0 2 1 132.4004 0.6424 -135.0627 0.0000 -1 3 1 74.7138 0.3331 67.4118 0.0000 0 3 1 93.8745 0.5234 103.0087 0.0000 -1 4 1 75.7127 0.2673 -75.1539 0.0000 0 4 1 41.1732 0.3755 38.3147 0.0000 -2 5 1 19.1810 0.3100 -17.5852 0.0000 -1 5 1 13.6709 0.3764 -12.1352 0.0000 0 5 1 19.9218 0.5159 -19.1001 0.0000 -2 6 1 16.9159 0.3869 15.6650 0.0000 -1 6 1 45.6551 0.3068 46.4406 0.0000 0 6 1 40.0787 0.5079 -38.1025 0.0000 -3 7 1 0.0000 1.6480 1.5803 0.0000 -2 7 1 2.1451 1.7877 -2.0513 0.0000 -1 7 1 22.9295 0.4413 -22.4777 0.0000 0 7 1 19.4918 0.7424 18.5190 0.0000 -3 8 1 33.6776 0.4667 -31.3861 0.0000 -2 8 1 12.5349 0.6431 10.2986 0.0000 -1 8 1 6.2908 1.0837 10.1865 0.0000 0 8 1 2.8381 2.6509 3.2262 0.0000 -4 9 1 14.6278 1.0792 14.1227 0.0000 -3 9 1 16.6663 1.1286 18.1201 0.0000 -2 9 1 9.7622 1.7436 -9.9142 0.0000 0 0 2 48.8075 0.4459 45.0924 0.0000 0 1 2 68.2113 0.5437 62.5948 0.0000 -1 2 2 191.5958 0.4597 198.2919 0.0000 0 2 2 74.0266 0.4187 80.0352 0.0000 -1 3 2 47.3056 0.1995 -48.6965 0.0000 0 3 2 193.1079 0.8918 198.7970 0.0000 -2 4 2 124.4572 0.4231 121.8231 0.0000 -1 4 2 51.7272 0.2144 57.2885 0.0000 0 4 2 14.6899 0.4326 -17.0639 0.0000 -2 5 2 43.4743 0.2411 42.1782 0.0000 -1 5 2 80.1995 0.3627 80.6767 0.0000 0 5 2 28.7756 0.4242 -27.1626 0.0000 -3 6 2 10.3043 0.6999 13.1842 0.0000 -2 6 2 19.8547 0.3608 18.7049 0.0000 -1 6 2 38.9546 0.3732 39.2096 0.0000 0 6 2 78.6203 0.8688 78.5846 0.0000 -3 7 2 17.8484 0.5491 17.9033 0.0000 -2 7 2 55.4070 0.3652 54.8658 0.0000 -1 7 2 7.7403 0.7347 -5.8987 0.0000 0 7 2 11.9073 1.0869 8.6194 0.0000 -4 8 2 50.0936 0.5610 49.5783 0.0000 -3 8 2 14.1012 0.6726 16.0096 0.0000 -2 8 2 10.3525 0.7378 -12.3317 0.0000 -1 8 2 24.9673 0.5112 25.5327 0.0000 0 8 2 18.6054 2.7672 18.3490 0.0000 -4 9 2 6.1043 1.3258 -7.3862 0.0000 -3 9 2 33.3459 0.7353 31.7523 0.0000 -2 9 2 18.8090 2.2472 17.8914 0.0000 0 1 3 211.5717 1.0731 226.1456 0.0000 0 2 3 62.6271 0.4984 -55.9402 0.0000 -1 3 3 91.6490 0.3445 91.9849 0.0000 0 3 3 88.8440 0.4548 -94.6881 0.0000 -1 4 3 52.6510 0.2250 -48.9049 0.0000 0 4 3 69.1921 0.3890 69.4757 0.0000 -2 5 3 112.9606 0.3643 109.9086 0.0000 -1 5 3 8.1531 0.6215 11.3105 0.0000 0 5 3 56.5868 0.4275 -56.9212 0.0000 -2 6 3 82.7247 0.4792 -81.6823 0.0000 -1 6 3 19.7763 0.4366 16.7075 0.0000 0 6 3 29.6860 0.5355 35.7344 0.0000 -3 7 3 48.1054 0.3647 47.2219 0.0000 -2 7 3 3.3168 1.5196 1.9255 0.0000 -1 7 3 17.8604 0.5528 -18.4457 0.0000 0 7 3 15.0308 0.9029 14.8307 0.0000 -3 8 3 0.0000 1.8547 -2.7224 0.0000 -2 8 3 18.3947 0.7504 19.4638 0.0000 -1 8 3 13.8189 0.7040 -9.6028 0.0000 0 8 3 25.5976 1.5175 -22.6615 0.0000 -4 9 3 8.0717 1.2234 8.3146 0.0000 -3 9 3 20.9640 1.7903 -17.1037 0.0000 0 0 4 191.1885 1.0652 197.7654 0.0000 0 1 4 61.4851 0.6372 63.2078 0.0000 -1 2 4 37.6144 0.2906 35.7678 0.0000 0 2 4 39.9980 0.3302 32.8861 0.0000 -1 3 4 130.0371 0.4502 134.0360 0.0000 0 3 4 18.2715 0.4144 -15.2119 0.0000 -2 4 4 34.5124 0.3304 35.0247 0.0000 -1 4 4 27.0612 0.2809 23.0610 0.0000 0 4 4 80.0942 0.4485 82.7729 0.0000 -2 5 4 22.2825 0.3359 23.5654 0.0000 -1 5 4 32.9847 0.3292 32.3478 0.0000 0 5 4 74.8331 0.6501 75.9943 0.0000 -3 6 4 75.9129 0.5586 74.4648 0.0000 -2 6 4 27.7576 0.3885 30.2298 0.0000 -1 6 4 7.6908 0.7664 7.7323 0.0000 0 6 4 4.9768 1.7003 -6.2909 0.0000 -3 7 4 21.6493 0.4593 20.2958 0.0000 -2 7 4 7.6764 0.7740 9.4841 0.0000 -1 7 4 37.1274 0.4569 36.3873 0.0000 0 7 4 17.0169 0.9048 18.4977 0.0000 -4 8 4 0.2330 2.3608 0.0760 0.0000 -3 8 4 12.0640 0.7113 11.7477 0.0000 -2 8 4 36.4791 0.4972 35.6192 0.0000 -1 8 4 10.2594 1.1018 11.4840 0.0000 -4 9 4 26.4995 0.9755 26.0001 0.0000 -3 9 4 1.5437 3.2838 0.2434 0.0000 0 1 5 39.3101 0.2985 35.9905 0.0000 0 2 5 146.4602 0.6387 -146.1705 0.0000 -1 3 5 97.0447 0.3041 91.5278 0.0000 0 3 5 73.6052 0.4884 81.1575 0.0000 -1 4 5 90.8837 0.3345 -91.2857 0.0000 0 4 5 61.6984 0.4386 58.8094 0.0000 -2 5 5 9.2900 0.5832 10.8036 0.0000 -1 5 5 13.0904 0.5163 -9.8674 0.0000 0 5 5 35.4004 0.5114 -35.8279 0.0000 -2 6 5 4.3676 1.1592 -5.3236 0.0000 -1 6 5 51.9395 0.3900 54.5855 0.0000 0 6 5 35.4140 0.6457 -31.5061 0.0000 -3 7 5 13.4403 0.5776 14.6009 0.0000 -2 7 5 2.3145 1.9303 -1.7003 0.0000 -1 7 5 29.0304 0.4779 -29.5263 0.0000 0 7 5 24.1245 0.9137 24.3267 0.0000 -3 8 5 36.4081 0.4421 -35.0684 0.0000 -2 8 5 17.6294 0.7185 16.6395 0.0000 -1 8 5 2.9727 4.1566 8.5504 0.0000 0 0 6 178.6158 0.7325 -177.4996 0.0000 0 1 6 133.6738 0.6716 132.9109 0.0000 -1 2 6 47.7371 0.3862 -45.0611 0.0000 0 2 6 131.9663 0.4340 136.7196 0.0000 -1 3 6 37.1739 0.2954 35.6298 0.0000 0 3 6 2.8995 1.8021 2.6947 0.0000 -2 4 6 38.2878 0.4836 -36.9350 0.0000 -1 4 6 96.3474 0.4670 99.5167 0.0000 0 4 6 37.8888 0.4780 37.8555 0.0000 -2 5 6 77.7870 0.4486 77.5137 0.0000 -1 5 6 31.4643 0.3753 -30.0149 0.0000 0 5 6 20.4361 0.7307 15.8433 0.0000 -3 6 6 65.7976 0.8611 -63.8471 0.0000 -2 6 6 50.2071 0.3619 47.4129 0.0000 -1 6 6 57.2254 0.4376 60.0419 0.0000 0 6 6 5.7216 1.5958 6.8912 0.0000 -3 7 6 36.7217 0.4267 38.0866 0.0000 -2 7 6 5.0077 1.1529 -6.1899 0.0000 -1 7 6 17.6625 0.6832 15.0579 0.0000 0 7 6 22.1826 0.9673 22.8827 0.0000 -4 8 6 0.0000 2.4592 2.7158 0.0000 -3 8 6 30.0888 0.5281 28.7035 0.0000 -2 8 6 4.3154 3.1817 4.8250 0.0000 0 1 7 65.9637 0.3032 60.9895 0.0000 0 2 7 35.2683 0.3916 37.5769 0.0000 -1 3 7 5.7420 0.8398 -3.3490 0.0000 0 3 7 61.9183 0.6276 -65.5680 0.0000 -1 4 7 17.8922 0.7052 18.1533 0.0000 0 4 7 0.0000 2.2556 2.2645 0.0000 -2 5 7 36.9657 0.3899 36.3222 0.0000 -1 5 7 5.4467 1.1885 8.1071 0.0000 0 5 7 6.7004 1.3462 -7.0325 0.0000 -2 6 7 28.9523 0.4248 -28.5718 0.0000 -1 6 7 16.7488 0.6198 -15.5100 0.0000 0 6 7 24.0243 0.7311 26.2196 0.0000 -3 7 7 9.8538 0.7796 12.1094 0.0000 -2 7 7 0.0000 2.0776 1.4181 0.0000 -1 7 7 3.9267 1.7276 4.8283 0.0000 -3 8 7 15.1756 2.4574 13.1318 0.0000 0 0 8 30.2089 1.1652 30.5084 0.0000 0 1 8 71.8661 0.5077 73.8093 0.0000 -1 2 8 62.9043 0.4059 -58.2700 0.0000 0 2 8 56.3472 0.4468 52.1918 0.0000 -1 3 8 112.5425 0.4037 115.1172 0.0000 0 3 8 78.3577 0.5353 -74.6792 0.0000 -2 4 8 36.0966 0.5688 -34.9572 0.0000 -1 4 8 40.9334 0.4046 38.2514 0.0000 0 4 8 73.2469 0.6135 75.9930 0.0000 -2 5 8 32.8412 0.4373 34.4685 0.0000 -1 5 8 19.8872 0.5799 -20.5320 0.0000 0 5 8 68.7310 0.6112 66.8585 0.0000 -3 6 8 18.4344 0.8495 16.3519 0.0000 -2 6 8 33.6994 0.4871 34.2929 0.0000 -1 6 8 16.5226 0.6386 17.5720 0.0000 0 6 8 27.3174 0.7369 -29.9670 0.0000 -3 7 8 24.9769 0.6268 24.0733 0.0000 -2 7 8 14.7310 0.7760 -16.6002 0.0000 -1 7 8 35.8421 1.1286 33.6205 0.0000 0 1 9 99.3329 0.5028 -96.5993 0.0000 0 2 9 16.5750 0.6806 16.7888 0.0000 -1 3 9 36.2243 0.3897 -38.1811 0.0000 0 3 9 47.3707 0.5772 50.2704 0.0000 -1 4 9 19.3860 0.7123 18.9897 0.0000 0 4 9 30.6823 0.6303 -31.4807 0.0000 -2 5 9 56.5607 0.4742 -55.0299 0.0000 -1 5 9 4.7847 1.3450 -6.3115 0.0000 0 5 9 25.6254 0.7133 27.3673 0.0000 -2 6 9 41.6155 0.5508 42.1734 0.0000 -1 6 9 6.9542 1.0695 -5.7014 0.0000 0 6 9 19.4875 1.3189 -20.6986 0.0000 -3 7 9 24.6807 1.7770 -24.2498 0.0000 -2 7 9 0.0000 4.0706 -1.1223 0.0000 0 0 10 77.3339 1.8000 -68.1500 0.0000 0 1 10 54.1134 0.5657 53.0832 0.0000 -1 2 10 0.0000 2.5521 3.0769 0.0000 0 2 10 56.9925 0.5515 58.8333 0.0000 -1 3 10 0.0000 1.9638 2.7325 0.0000 0 3 10 25.4652 0.6785 24.8651 0.0000 -2 4 10 0.0000 2.3669 -1.0205 0.0000 -1 4 10 43.2768 0.4735 44.5739 0.0000 0 4 10 8.3598 1.3007 9.4385 0.0000 -2 5 10 35.2672 0.5191 34.8204 0.0000 -1 5 10 1.6113 2.1359 -2.9475 0.0000 0 5 10 0.0000 2.5168 -0.1904 0.0000 -3 6 10 27.0977 0.9424 -26.7876 0.0000 -2 6 10 22.4752 0.8346 20.2044 0.0000 -1 6 10 28.5098 0.8450 28.9976 0.0000 0 1 11 34.1461 0.8469 -34.2048 0.0000 0 2 11 83.9503 0.7790 81.5932 0.0000 -1 3 11 60.6327 0.5321 -56.7702 0.0000 0 3 11 34.2959 0.7013 -36.7755 0.0000 -1 4 11 53.7426 0.5062 55.1069 0.0000 0 4 11 41.4255 0.7138 -39.2416 0.0000 -2 5 11 13.5873 1.0035 -15.8011 0.0000 -1 5 11 4.4281 1.7104 4.6832 0.0000 0 5 11 23.0013 3.0595 26.0316 0.0000 0 0 12 99.6358 1.9744 98.4309 0.0000 0 1 12 5.0278 2.6483 -6.5993 0.0000 -1 2 12 41.3392 0.9551 43.7785 0.0000 0 2 12 11.5188 1.5570 -13.2862 0.0000 -1 3 12 24.6425 0.7168 24.3831 0.0000 0 3 12 17.6538 1.5283 20.7604 0.0000 -2 4 12 36.5458 0.9635 36.0976 0.0000 -1 4 12 8.2869 1.3610 -9.6326 0.0000 0 4 12 13.9160 5.3097 13.9190 0.0000 -2 5 12 7.8559 2.7157 -6.0586 0.0000 0 1 13 50.7145 0.8663 -47.2286 0.0000 0 2 13 5.1004 3.5922 7.3732 0.0000 -1 3 13 14.7647 2.4119 -18.4868 0.0000 0 3 13 24.5216 1.9959 25.8095 0.0000 DRAWxtl/examples/csas.str0000644000076400001440000000231711234413433015042 0ustar fingeruserstitl imported inline shelx TITLE CsAs CELL 0.7107 7.0872 7.0851 10.4787 89.9961 89.9960 120.0039 ZERR 4 0.0011 0.0011 0.0016 0.0026 0.0026 0.0023 LATT 1 SYMM -Y, X-Y, Z SYMM Y-X, -X, Z SYMM -Y, -X, Z SYMM X, X-Y, Z SYMM Y-X, Y, Z SYMM -X, -Y, .5+Z SYMM Y, Y-X, .5+Z SYMM X-Y, X, .5+Z SYMM Y, X, .5+Z SYMM -X, Y-X, .5+Z SYMM X-Y, -Y, .5+Z SFAC CS SFAC AS UNIT 6 6 OMIT 0 L.S. 10 ACTA LIST 3 WGHT 0.082400 6.678400 FVAR 0.14916 CS1 1 0.000000 0.000000 0.000000 10.08333 0.04091 0.04091 = 0.04171 0.00000 0.00000 0.02045 CS2 1 0.333333 -0.333333 0.069455 10.16667 0.05151 0.05151 = 0.01852 0.00000 0.00000 0.02575 AS1 2 -0.218217 0.218217 0.250000 10.25000 0.05363 0.05363 = 0.02529 0.00000 0.00000 0.04168 HKLF 4 1 .5 .5 0 .5 -.5 0 0 0 -1 box 0.020 Black background White mapread fcf csas.fcf Fo axislines 0.00 White finish 0.00 0.00 0.00 0.00 view 0.4 -0.3 63.7 sphere AS 0.100 Red sphere CS 0.100 Green pack -0.05 1.05 -0.05 1.05 -0.05 1.05 mapcontour 15.000 mesh Blue end DRAWxtl/examples/cszn_mod.cif0000644000076400001440000003377411234413433015671 0ustar fingerusers############################################################################## ### CIF submission form for molecular structure report (Acta Cryst. C) ### ### Version: 7 October 1991 ### ############################################################################## # CIF for the modulated structure of Cs1.34 Zn16 ###################################### #============================================================================== data_global #============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Prof Dr-Ing Caroline R\"ohr Institut f\"ur Anorganische und Analytische Chemie Universit\"at Freiburg Albertstrasse 21 D-79104 Freiburg Germany ; _publ_contact_author_phone '+49 (0)761 2036143' _publ_contact_author_fax '+49 (0)761 2036012' _publ_contact_author_email caroline@ruby.chemie.uni-freiburg.de _publ_requested_journal 'J. Alloys and Compounds' _publ_requested_coeditor_name ? _publ_contact_letter ; ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Polar binary Zn/Cd-rich intermetallics: Synthesis, crystal and electronic structure of A(Zn/Cd)~13~ (A = alkali/alkaline earth) and Cs~1.34~Zn~16~ ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Wendorff, Marco' #<--'Last name, first name' ; Institut f\"ur Anorganische und Analytische Chemie Universit\"at Freiburg Albertstrasse 21 D-79104 Freiburg Germany ; 'R\"ohr, Caroline' ; Institut f\"ur Anorganische und Analytische Chemie Universit\"at Freiburg Albertstrasse 21 D-79104 Freiburg Germany ; #============================================================================== # 4. TEXT _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_experimental ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ; #============================================================================== #======================================================================= data_(I) #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cs0 Zn0' _chemical_formula_weight 0 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting orthorhombic _space_group_ssg_name 'Pcn2(00\g)ss0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 1/2+x1,-x2,1/2+x3,1/2+x4 4 1/2-x1,x2,1/2+x3,1/2+x4 _cell_length_a 17.596 _cell_length_b 7.208 _cell_length_c 2.642 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 335.0901 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.27550 _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ; ? ; _exptl_crystal_density_diffrn 0 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 555 _exptl_absorpt_coefficient_mu ? _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type None _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 3679 _reflns_number_gt 873 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1075 _refine_ls_wR_factor_gt 0.0553 _refine_ls_R_factor_all 0.3306 _refine_ls_wR_factor_ref 0.0559 _refine_ls_goodness_of_fit_ref 11.01 _refine_ls_goodness_of_fit_gt 22.86 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3679 _refine_ls_number_parameters 49 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.1400 _refine_ls_shift/su_mean 0.0140 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Cs -0.368 2.119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 20.3892 3.569 19.106199 0.3107 10.662 24.387899 1.4953 213.904007 3.3352 Zn 0.284 1.430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.41 58.709702 1.3041 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0 0 0 0 0 0 0 0 0 _computing_data_collection 'Stoe IPDS Software, Darmstadt' _computing_cell_refinement 'Stoe IPDS Software, Darmstadt' _computing_data_reduction 'Stoe IPDS Software, Darmstadt' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_adp_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn Uani 0.18572(6) 0.7581(14) 0 0.0161(5) 4 1 d . . . Zn2 Zn Uani 0.0860(2) 0.5470(7) 0.498(6) 0.0205(10) 4 1 d . . . Zn3 Zn Uani 0.46623(6) 0.2499(11) 0.495(3) 0.0162(3) 4 1 d . . . Zn4 Zn Uani 0.4203(2) -0.0464(5) 0.003(6) 0.0121(8) 4 1 d . . . Cs1 Cs Uani 0.2514(5) 0.2584(18) -0.127(2) 0.032(3) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 Zn 0.0127(4) 0.0235(14) 0.0120(6) 0.0026(14) 0.0007(18) 0.000(8) Zn2 Zn 0.0146(14) 0.036(2) 0.011(2) -0.0070(10) 0.000(5) 0.000(5) Zn3 Zn 0.0219(5) 0.0148(5) 0.0120(6) 0.007(2) 0.0001(18) 0.000(7) Zn4 Zn 0.0178(12) 0.0053(11) 0.0131(19) -0.0022(9) -0.001(5) 0.001(4) Cs1 Cs 0.0142(17) 0.0165(19) 0.066(7) 0.001(4) -0.012(4) -0.004(5) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.27550 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Cs1 1 0.25(2) 0 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cs1 x 1 0 0.0041(13) Cs1 y 1 0 0 Cs1 z 1 0 0.055(13) #======================================================================= DRAWxtl/examples/cszn_mod.cif.str0000644000076400001440000000067711234413433016474 0ustar fingeruserstitl imported import cif cszn_mod.cif 1 box 0.020 Black background White ellipsoids 0.50 axislines 0.00 White finish 0.00 0.00 0.00 0.00 bond Zn Zn 0.100 2.418 2.918 Red sphere Zn 0.400 Red sphere Cs 0.400 Green labeltext -0.028 -0.069 -0.189 o labeltext 1.028 0.000 0.000 a labeltext 0.000 1.069 0.000 b labeltext 0.000 0.000 1.189 c pack -0.05 1.05 -0.25 1.25 -0.05 7.25 view 6.2 1.6 -53.1 end DRAWxtl/examples/elfcar0000644000076400001440000241510711234413433014545 0ustar fingeruserscassiterite 1.00000000000000000 6.815238 0.000000 0.000000 0.000000 13.814683 0.000000 0.000000 0.000000 6.456624 8 14 Direct 0.500000 0.113864 0.249999 0.500000 0.362550 0.999978 0.000000 0.344679 0.250035 0.000000 0.095004 0.000039 0.500000 0.113864 0.749999 0.500000 0.364311 0.499985 0.000000 0.344667 0.749977 0.000000 0.095004 0.499961 0.304916 0.112024 0.999996 0.811589 0.376164 0.000009 0.000000 0.201384 0.249503 0.188411 0.376164 0.000009 0.000000 0.003216 0.250000 0.695083 0.112024 0.999996 0.500000 0.267098 0.249928 0.304916 0.112024 0.500004 0.812327 0.376083 0.500007 0.000000 0.201376 0.750537 0.187673 0.376083 0.500007 0.000000 0.003207 0.750000 0.695083 0.112024 0.500004 0.500000 0.267096 0.750030 36 70 32 0.153 0.150 0.138 0.112 0.076 0.045 0.032 0.035 0.051 0.081 0.161 0.372 0.494 0.319 0.161 0.093 0.062 0.048 0.043 0.045 0.053 0.068 0.092 0.132 0.210 0.295 0.218 0.105 0.056 0.038 0.036 0.050 0.081 0.116 0.140 0.151 0.302 0.298 0.274 0.216 0.141 0.087 0.063 0.066 0.096 0.153 0.212 0.233 0.220 0.193 0.156 0.118 0.087 0.058 0.046 0.060 0.094 0.137 0.199 0.265 0.282 0.248 0.192 0.137 0.091 0.062 0.058 0.081 0.135 0.212 0.271 0.297 0.477 0.468 0.429 0.343 0.236 0.147 0.107 0.136 0.245 0.392 0.517 0.583 0.575 0.486 0.336 0.198 0.115 0.074 0.062 0.072 0.110 0.185 0.303 0.436 0.533 0.572 0.533 0.410 0.252 0.141 0.113 0.154 0.242 0.347 0.431 0.469 0.591 0.578 0.533 0.458 0.353 0.234 0.193 0.284 0.457 0.604 0.687 0.709 0.681 0.603 0.472 0.300 0.146 0.084 0.075 0.085 0.149 0.308 0.488 0.621 0.693 0.712 0.681 0.597 0.453 0.280 0.188 0.228 0.348 0.455 0.532 0.578 0.635 0.618 0.577 0.525 0.441 0.344 0.354 0.495 0.670 0.781 0.829 0.841 0.826 0.770 0.644 0.437 0.214 0.099 0.076 0.099 0.212 0.432 0.637 0.765 0.823 0.841 0.830 0.783 0.671 0.498 0.359 0.349 0.445 0.527 0.577 0.619 0.640 0.623 0.598 0.577 0.533 0.496 0.532 0.660 0.794 0.851 0.864 0.864 0.858 0.832 0.748 0.551 0.288 0.118 0.073 0.118 0.289 0.554 0.751 0.833 0.859 0.864 0.864 0.850 0.793 0.659 0.529 0.492 0.531 0.576 0.598 0.623 0.630 0.619 0.617 0.624 0.618 0.617 0.653 0.766 0.843 0.844 0.802 0.771 0.795 0.823 0.793 0.640 0.354 0.136 0.072 0.136 0.353 0.639 0.792 0.823 0.795 0.771 0.803 0.844 0.843 0.767 0.655 0.619 0.619 0.624 0.617 0.619 0.619 0.613 0.628 0.650 0.663 0.673 0.711 0.811 0.845 0.782 0.598 0.466 0.587 0.751 0.790 0.682 0.397 0.148 0.073 0.148 0.397 0.682 0.790 0.751 0.587 0.466 0.598 0.782 0.845 0.811 0.710 0.672 0.662 0.650 0.628 0.613 0.608 0.599 0.610 0.624 0.636 0.657 0.714 0.818 0.841 0.747 0.485 0.315 0.475 0.716 0.787 0.696 0.415 0.153 0.073 0.153 0.415 0.696 0.787 0.716 0.475 0.315 0.485 0.747 0.841 0.818 0.714 0.656 0.635 0.623 0.609 0.599 0.593 0.574 0.559 0.543 0.534 0.574 0.671 0.800 0.844 0.803 0.677 0.585 0.671 0.783 0.801 0.687 0.402 0.149 0.072 0.149 0.402 0.687 0.800 0.783 0.671 0.585 0.677 0.803 0.844 0.800 0.673 0.577 0.536 0.544 0.559 0.574 0.565 0.538 0.493 0.440 0.388 0.421 0.563 0.739 0.833 0.854 0.839 0.825 0.836 0.841 0.798 0.641 0.356 0.134 0.070 0.134 0.357 0.642 0.799 0.842 0.836 0.825 0.838 0.853 0.833 0.738 0.560 0.417 0.384 0.438 0.492 0.537 0.500 0.469 0.404 0.328 0.248 0.252 0.412 0.631 0.776 0.840 0.864 0.870 0.862 0.831 0.742 0.547 0.280 0.108 0.066 0.108 0.278 0.544 0.739 0.829 0.861 0.869 0.864 0.841 0.776 0.634 0.418 0.258 0.252 0.331 0.406 0.470 0.367 0.344 0.285 0.216 0.152 0.130 0.213 0.422 0.629 0.761 0.821 0.835 0.812 0.743 0.605 0.393 0.174 0.075 0.057 0.075 0.176 0.399 0.614 0.752 0.817 0.836 0.819 0.758 0.626 0.417 0.206 0.125 0.148 0.213 0.283 0.343 0.210 0.200 0.167 0.122 0.088 0.073 0.106 0.250 0.440 0.551 0.609 0.630 0.612 0.535 0.381 0.196 0.081 0.044 0.037 0.044 0.080 0.190 0.364 0.512 0.595 0.626 0.616 0.562 0.447 0.259 0.113 0.077 0.091 0.124 0.168 0.201 0.112 0.110 0.097 0.072 0.050 0.038 0.039 0.066 0.152 0.321 0.482 0.513 0.408 0.246 0.121 0.060 0.035 0.025 0.021 0.025 0.036 0.062 0.131 0.281 0.456 0.528 0.458 0.300 0.146 0.063 0.036 0.036 0.048 0.071 0.096 0.109 0.064 0.063 0.058 0.045 0.030 0.023 0.028 0.049 0.073 0.076 0.079 0.084 0.077 0.056 0.036 0.026 0.022 0.019 0.018 0.019 0.022 0.026 0.034 0.049 0.067 0.081 0.085 0.085 0.079 0.054 0.031 0.025 0.032 0.046 0.059 0.064 0.042 0.041 0.037 0.030 0.021 0.013 0.010 0.010 0.013 0.021 0.037 0.041 0.028 0.020 0.019 0.020 0.022 0.026 0.027 0.025 0.022 0.020 0.019 0.022 0.033 0.044 0.033 0.019 0.013 0.010 0.009 0.012 0.020 0.030 0.037 0.041 0.031 0.029 0.025 0.020 0.016 0.014 0.013 0.012 0.010 0.010 0.012 0.014 0.015 0.017 0.022 0.030 0.039 0.045 0.047 0.045 0.039 0.030 0.022 0.017 0.015 0.014 0.012 0.010 0.010 0.012 0.013 0.014 0.016 0.020 0.025 0.030 0.026 0.024 0.022 0.021 0.022 0.026 0.036 0.041 0.028 0.017 0.013 0.012 0.015 0.025 0.043 0.063 0.077 0.083 0.085 0.083 0.076 0.061 0.041 0.023 0.014 0.012 0.014 0.018 0.030 0.045 0.041 0.029 0.022 0.021 0.022 0.024 0.028 0.030 0.035 0.042 0.055 0.074 0.087 0.088 0.086 0.091 0.092 0.066 0.046 0.051 0.078 0.117 0.148 0.162 0.166 0.163 0.150 0.120 0.082 0.056 0.053 0.069 0.083 0.082 0.082 0.083 0.078 0.066 0.052 0.041 0.035 0.030 0.050 0.055 0.070 0.099 0.154 0.247 0.354 0.409 0.353 0.221 0.120 0.077 0.072 0.096 0.146 0.218 0.280 0.309 0.314 0.308 0.278 0.214 0.140 0.089 0.067 0.075 0.126 0.235 0.365 0.428 0.384 0.271 0.164 0.102 0.071 0.055 0.086 0.092 0.130 0.229 0.361 0.470 0.533 0.556 0.546 0.494 0.382 0.229 0.157 0.184 0.261 0.350 0.428 0.469 0.479 0.470 0.430 0.354 0.269 0.194 0.166 0.233 0.372 0.484 0.541 0.550 0.521 0.456 0.350 0.224 0.129 0.092 0.103 0.122 0.211 0.384 0.558 0.688 0.763 0.788 0.768 0.689 0.540 0.360 0.255 0.294 0.407 0.486 0.542 0.582 0.595 0.581 0.541 0.483 0.401 0.285 0.247 0.357 0.544 0.693 0.770 0.790 0.767 0.694 0.564 0.387 0.213 0.122 0.098 0.145 0.299 0.525 0.709 0.800 0.837 0.849 0.845 0.814 0.721 0.550 0.417 0.427 0.532 0.596 0.625 0.654 0.668 0.654 0.626 0.597 0.536 0.433 0.423 0.551 0.719 0.813 0.844 0.848 0.836 0.798 0.707 0.523 0.298 0.145 0.089 0.160 0.370 0.631 0.780 0.820 0.822 0.827 0.848 0.854 0.804 0.655 0.530 0.544 0.636 0.690 0.707 0.724 0.737 0.724 0.706 0.689 0.633 0.540 0.527 0.655 0.804 0.854 0.848 0.827 0.822 0.821 0.780 0.632 0.371 0.160 0.080 0.164 0.423 0.689 0.782 0.749 0.650 0.630 0.741 0.830 0.834 0.729 0.596 0.607 0.694 0.758 0.787 0.804 0.818 0.804 0.787 0.759 0.695 0.608 0.598 0.729 0.834 0.830 0.741 0.630 0.650 0.749 0.782 0.689 0.422 0.164 0.071 0.160 0.449 0.711 0.768 0.658 0.416 0.349 0.578 0.785 0.832 0.746 0.601 0.606 0.708 0.799 0.849 0.874 0.890 0.874 0.849 0.799 0.708 0.606 0.601 0.746 0.832 0.785 0.578 0.349 0.416 0.658 0.768 0.711 0.449 0.160 0.063 0.151 0.450 0.720 0.787 0.710 0.518 0.451 0.630 0.793 0.825 0.725 0.559 0.558 0.691 0.819 0.888 0.919 0.934 0.919 0.888 0.819 0.690 0.557 0.558 0.725 0.825 0.793 0.630 0.451 0.518 0.710 0.787 0.720 0.450 0.151 0.056 0.138 0.423 0.710 0.819 0.823 0.781 0.762 0.802 0.838 0.811 0.661 0.474 0.474 0.659 0.832 0.911 0.944 0.957 0.944 0.911 0.833 0.662 0.477 0.476 0.662 0.811 0.838 0.802 0.762 0.781 0.823 0.818 0.710 0.422 0.138 0.050 0.116 0.363 0.659 0.812 0.864 0.876 0.875 0.869 0.845 0.756 0.549 0.367 0.386 0.635 0.844 0.925 0.957 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0.000 0.000 0.779 0.000 0.000 0.005 0.001 0.001 0.001 0.001 0.002 0.003 0.004 0.005 0.010 0.009 0.008 0.006 0.004 0.003 0.003 0.003 0.003 0.002 0.003 0.000 0.000 0.000 0.000 0.001 0.008 0.078 0.006 0.002 0.001 0.001 0.001 0.000 0.001 0.000 0.000 0.001 0.058 0.038 0.096 0.029 0.013 0.011 0.010 0.010 0.016 0.016 0.016 0.015 0.015 0.013 0.009 0.005 0.003 0.002 0.001 0.002 0.004 0.001 0.001 0.001 0.003 0.007 0.020 0.062 0.978 0.011 0.002 0.005 0.003 0.001 0.001 0.001 0.002 0.003 0.004 0.005 0.008 0.011 0.014 0.015 0.024 0.023 0.022 0.019 0.014 0.010 0.007 0.006 0.005 0.004 0.027 0.002 0.001 0.001 0.013 0.650 0.055 0.030 0.019 0.011 0.006 0.004 0.002 0.002 0.010 0.012 0.010 0.048 0.008 0.010 0.015 0.018 0.020 0.022 0.023 0.024 0.038 0.037 0.035 0.032 0.027 0.021 0.014 0.009 0.007 0.006 0.004 0.003 0.003 0.004 0.007 0.012 0.016 0.016 0.017 0.026 0.050 0.108 0.228 0.084 0.012 0.004 0.003 0.004 0.006 0.007 0.010 0.015 0.022 0.029 0.033 0.036 0.062 0.062 0.056 0.047 0.038 0.028 0.019 0.012 0.010 0.012 0.028 0.867 0.156 0.890 0.138 0.063 0.049 0.038 0.032 0.030 0.028 0.023 0.017 0.019 0.041 0.164 0.091 0.020 0.012 0.014 0.022 0.032 0.040 0.046 0.053 0.058 0.107 0.110 0.101 0.085 0.068 0.047 0.027 0.016 0.015 0.021 0.025 0.025 0.026 0.031 0.035 0.035 0.035 0.043 0.051 0.048 0.044 0.055 0.080 0.084 0.053 0.029 0.020 0.017 0.014 0.014 0.022 0.038 0.057 0.072 0.084 0.097 DRAWxtl/examples/exciting.str0000644000076400001440000000115511234413433015722 0ustar fingeruserstitl BaIn2 with density map from EXCITING spgr I m m a cell 5.2187 8.5009 8.5172 90. 90. 90. atom Ba 1 0.0 0.25 0.54945 atom In 1 0.0 0.067972 0.160856 box 0.020 Black background White axislines 0.00 Gray20 finish 0.70 0.30 0.08 0.01 orthographic sphere Ba 0.400 Red sphere In 0.400 Green labeltext -0.096 -0.059 -0.059 o labeltext 1.096 0.000 0.000 a labeltext 0.000 1.059 0.000 b labeltext 0.000 0.000 1.059 c pack -0.05 0.30 -0.05 1.05 -0.05 1.05 view -179.7 -34.0 93.6 mapread exc RHO3D.OUT mapcontour 0.300 mesh Blue mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 end DRAWxtl/examples/fau_cavities.str0000644000076400001440000000121511234413433016547 0ustar fingeruserstitl faujasit cell 24.713 24.713 24.713 90. 90. 90. spgp F d 3 m edges 0.02 Black rem box 0.02 Black atom Si 1 0.0362 0.3037 0.1247 rem add dummy atoms "o" and "h" in the centers of the groups atom o 2 0.125 0.125 0.125 atom h 3 0. 0. 0. rem bounds 17.5 17.5 17.5 magnification 0.80 vrml97 molcomp 1.50 cutout Gray20 axislines 0.02 Gray20 box 0.000 Black background White finish 0.00 0.00 0.00 0.00 list 5.00 values Si * 2.0 values o * 2.0 values h * 1.0 voids 1 1.4 100 100 100 HuntersGreen orthographic pack -0.30 1.30 -0.30 1.30 -0.30 1.30 nolabels view -109.9 -38.7 142.5 rem xyzoff 0.125 0.125 0.125 end DRAWxtl/examples/faujasit.str0000644000076400001440000000113111234413433015710 0ustar fingeruserstitl faujasit cell 24.713 24.713 24.713 90. 90. 90. spgp F d 3 m edges 0.02 Black rem box 0.02 Black atom Si 1 0.0362 0.3037 0.1247 rem add dummy atoms "o" and "h" in the centers of the groups atom o 2 0.125 0.125 0.125 atom h 3 0. 0. 0. rem bounds 17.5 17.5 17.5 magnification 0.80 vrml97 molcomp 1.50 cutout Gray20 axislines 0.02 Gray20 box 0.020 Black background White finish 0.00 0.00 0.00 0.00 list 5.00 view 113.3 -33.3 -13.1 polysz h 4.000 MediumBlue polyvert o Si 5.900 Red pack -0.30 1.30 -0.30 1.30 -0.30 1.30 rem xyzoff 0.125 0.125 0.125 end DRAWxtl/examples/fingerite.str0000644000076400001440000000165511234413433016071 0ustar fingeruserstitle fingerite cell 8.1578 8.269 8.044 107.14 91.39 106.44 spgp P -1 atom Cu 1 0 0 0 atom Cu 2 .8410 .1455 .7221 atom Cu 3 .7046 .3372 .5008 atom CU 4 .5807 .5078 .2771 atom Cu 5 .7845 .2522 .1266 atom CU 6 .3711 .1460 .1485 atom V 1 .9025 .7537 .5675 atom V 2 .1871 .4376 .0781 atom V 3 .5887 .9348 .2667 atom O 1 .7055 .5757 .5131 atom O 2 .7876 .4785 .0891 atom O 3 .3628 .3700 .1138 atom O 4 .8183 .3911 .7404 atom O 5 .9997 .2491 .0200 atom O 6 .9502 .3256 .3768 atom O 7 .3804 .9268 .1814 atom O 8 .7287 .9907 .1150 atom O 9 .1243 .0730 .2405 atom O 10 .4024 .7224 .7369 atom O 11 .3323 .9133 .5331 atom O 12 .4286 .2645 .7179 atom O 13 .9546 .8185 .3937 axislines 0.08 White box 0.020 Black background White finish 0.00 0.00 0.00 0.00 edges 0.03 Black view -139.1 2.7 152.5 polyvert V O 1.900 Blue polyvert Cu O 3.200 Yellow polyvert CU O 2.320 Red pack -0.20 1.20 -0.20 1.20 -0.20 1.20 end DRAWxtl/examples/frame_1.str0000644000076400001440000000321711234413433015423 0ustar fingeruserstitle example of different space groups in different frames cell 10.426728 15.003650 8.846367 90.0000 105.7385 90.0000 spgp C 1 m 1 atom SI 1 0.651900 0.240791 0.113936 atom SI 2 0.702092 0.397987 0.671102 atom SI 3 0.598692 0.396258 0.324307 atom SI 4 -0.646212 0.248227 -0.093188 atom SI 5 -0.690213 0.398220 -0.669616 atom SI 6 -0.595937 0.398459 -0.297891 atom O 7 0.649020 0.342919 0.184086 atom O 8 0.461977 0.370621 0.296753 atom O 9 0.679092 0.386209 0.504127 atom O 10 0.757334 0.257778 -0.001941 atom O 11 0.741699 0.500000 0.744969 atom O 12 0.521122 0.226127 0.020722 atom O 13 0.819393 0.337449 0.784690 atom O 14 0.616737 0.500000 0.301267 atom O 15 -0.802715 0.332556 -0.772088 atom O 16 -0.607225 0.500000 -0.228273 atom O 17 -0.657953 0.334858 -0.203342 atom O 18 -0.418920 0.378171 -0.265268 atom O 19 -0.679410 0.367996 -0.479850 atom O 20 -0.718070 0.500000 -0.681404 edges 0.02 Black sphere O 0.300 Yellow polysz SI 2.000 Green pack -0.10 1.10 -0.10 1.10 -0.10 1.10 frame spgp C 1 1 1 atom C 21 0.443223 0.023265 0.291413 atom D 22 0.411059 0.089601 0.242653 atom D 23 0.437255 -0.034124 0.212361 atom C 24 0.489676 0.012364 0.447120 atom D 25 0.521839 -0.053972 0.495880 atom C 26 0.497862 0.091081 0.555552 atom D 27 0.426640 0.082461 0.626273 atom D 28 0.473739 0.152748 0.486236 atom D 29 0.599284 0.096371 0.634512 axislines 0.00 Gray20 box 0.020 Black background White finish 0.70 0.30 0.08 0.01 view 18.6 -52.3 -15.5 phong 1.00 30.00 bond C C 0.050 1.000 2.000 Black bond C D 0.050 0.700 1.500 Black sphere D 0.200 Red sphere C 0.200 Blue pack -0.10 1.10 -0.10 1.10 -0.10 1.10 end DRAWxtl/examples/fulp_test.str0000644000076400001440000000101411234413433016107 0ustar fingeruserstitl FullProf Test spgp P b n m cell 5.536 5.747 7.693 edges 0.02 Black axislines 0.02 White box 0.020 Green background White finish 0.00 0.00 0.00 0.00 labelscale 0.900 view 167.2 9.1 176.1 labeltext -0.090 -0.087 -0.065 o labeltext 1.090 0.000 0.000 a labeltext 0.000 1.087 0.000 b labeltext 0.000 0.000 1.065 c pack 0.00 1.00 0.00 1.00 0.00 1.00 mapcontour 1.000 mesh Red mapcontour 0.600 mesh Blue mapread flp lamn_3t2.bin mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 end DRAWxtl/examples/gsas_test.exp0000644000076400001440000005415011234413433016073 0ustar fingerusers VERSION 6 DESCR CH129, lambda=0.84933 AUTH AD1 Larry W. Finger AUTH AD2 Geophysical Laboratory AUTH AD3 Washington DC 20015, USA AUTH AD4 AUTH EML finger@gl.ciw.edu AUTH FAX 202-686-2419 AUTH NAM Larry W. FInger AUTH TEL 202-686-2410 HSTRY645 GENLES Win32 Apr 05 21:06:20 2001 Sdsq=-1.#IO S/E= 1.#QO HSTRY646 EXPEDT Win32 Apr 05 21:09:35 2001 LA O DSGL CDAT1 DRAD ARAD NOFO DSGL CDAT2 DRAD ARAD NOFO DSGL CDAT3 DRAD ARAD NOFO DSGL CDAT4 DRAD ARAD NOFO FOUR CDAT1 DELF Y 2 NOPR FOUR CDAT2 FOBS Y 2 NOPR GNLS RUN on Apr 05 21:07:53 2001 Total cycles run1315 -1.#IND0 GNLS CDAT1 MXCY 12 GNLS SHFTS 1.#R 1.#R AFAC H .49300210.5109.32291226.1257.1401913.14236.04081057.7997.003038 SDS AFAC H_ 1.008 -.374 20.6 19.2 AFAC H_SIZ 0.98 0.78 1.20 104 AFAC H_XAB .6888 .6700 .6548 .6238 .6131 AFAC H_XAN 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. AFAC O 3.048513.2771 2.2868 5.7011 1.5463 .3239 .867032.9089 .2508 RHF AFAC O_ 15.999 .5805 .00019 AFAC O_SIZ 1.09 0.89 1.40 96 AFAC O_XAB 988.0 590.6 293.1 30.48 17.21 AFAC O_XAN .090 .073 .069 .052 .047 .032 .008 .006 .003 .004 AFAC AL 6.4202 3.0387 1.9002 .7426 1.593631.5472 1.964685.0886 1.1151 RHF AFAC AL_ 26.982 .3449 .231 AFAC AL_SIZ 1.60 1.43 2.05 7 AFAC AL_XAB 7074 4368 2249 225.8 113.7 AFAC AL_XAN .318 .522 .269 .381 .204 .246 .056 .052 .032 .031 AFAC FE 11.7695 4.7611 7.3573 .3072 3.522215.3535 2.304576.8805 1.0369 RHF AFAC FE_ 55.847 .954 2.56 AFAC FE_SIZ 1.47 1.27 2.15 1008 AFAC FE_XAB 10490 6528 28230 3500 1791 AFAC FE_XAN -1.339 .764-2.095 .566-1.179 3.204 .301 .845 .244 .545 AFAC SI 6.2915 2.4386 3.035332.3337 1.9891 .6785 1.541081.6937 1.1407 RHF AFAC SI_ 28.086 .4149 .171 AFAC SI_SIZ 1.52 1.32 2.00 7 AFAC SI_XAB 9456 5878 3047 304.7 151.8 AFAC SI_XAN .355 .693 .311 .509 .244 .330 .072 .071 .042 .043 EXPR HTYP1 PXC EXPR NATYP 4 EXPR NHST 1 EXPR ATYP 1 AL 2 1.60 1.43 2.05 007 EXPR ATYP 2 H 2 0.98 0.78 1.20 704 EXPR ATYP 3 SI 2 1.52 1.32 2.00 007 EXPR ATYP 4 O 7 1.09 0.89 1.40 108 EXPR DELFRL 5550 EXPR FOBSRL 5550 EXPR NPHAS 1 1 1 0 0 0 0 0 0 REFN GDNFT Reduced CHI**2 =-1.#IND for 61 variables REFN STATS Cycle1315 There were 28749 observations. Total CHI**2 =*********** CRS1 PNAM Diaspore CRS1 NATOM 4 CRS1 ABC 4.398429 9.415959 2.842229 Y 9 CRS1 ABCSIG 0.000000 0.000000 0.000000 CRS1 ANGLES 90.0000 90.0000 90.0000 CRS1 ANGSIG 0.0000 0.0000 0.0000 CRS1 AT 1A AL .044800 -.144600 -.250000 1.000000Al 4 000 CRS1 AT 1B .005000 I CRS1 AT 2A O .712300 .198800 -.250000 1.000000O1 4 000 CRS1 AT 2B .010000 I CRS1 AT 3A O .197000 .053500 -.250000 1.000000O2 4 000 CRS1 AT 3B .010000 I CRS1 AT 4A H .409500 .087600 -.250000 .000000H 4 000 CRS1 AT 4B .020000 I CRS1 CELVOL 117.712 0.000 CRS1 FPK Data from a DELF map processed on 29-JAN-97 9:35:48 CRS1 FPK 1 .69126 .06105 .55054 1.980 CRS1 FPK 2 .15370 .19882 .24232 1.705 CRS1 FPK 3 .69955 .05145 .55069 1.351 CRS1 FPK 4 .76668 .16715 .10290 .754 CRS1 FPK 5 .43968 .22941 .74113 .672 CRS1 FPK 6 .37832 .00148 .75328 .669 CRS1 FPK 7 .77628 .16240 .08503 .607 CRS1 FPK 8 .46014 .16203 .25270 .548 CRS1 FPK 9 .23545 .14783 .16139 .544 CRS1 FPK 10 .39502 .11255 .23384 .470 CRS1 FPK 11 .79791 .14765 .24413 .422 CRS1 FPK 12 .43892 -.00527 .25713 .270 CRS1 FPK 13 .75584 .20526 .74313 .259 CRS1 ODF 0 0 0 NNNN 0 0 .0000 .0000 .0000 CRS1 ODF 1A 2 0 0 2 0 2 CRS1 ODF 1B .000 .000 CRS1 ODF 1C .0000E+00 .0000E+00 CRS1 SG SYM P b n m CRS1 SPAXIS 0 0 1 CRS2 PNAM Phase Egg AlSiO3(OH) CRS2 NATOM 7 CRS2 ABC 7.144125 4.334642 6.952574 Y 3 CRS2 ABCSIG 0.000000 0.000000 0.000000 CRS2 ANGLES 90.0000 98.3963 90.0000 CRS2 ANGSIG 0.0000 0.0000 0.0000 CRS2 AT 1A AL 0.064633 0.023891 0.708442 1.000000Al 4 000 CRS2 AT 1B 0.003504 I XU CRS2 AT 2A SI 0.680527 0.016989 0.583607 1.000000Si 4 000 CRS2 AT 2B 0.004068 I XU CRS2 AT 3A O 0.150930 0.204303 0.260540 1.000000O1 4 000 CRS2 AT 3B 0.004178 I XU CRS2 AT 4A O 0.523147 0.192026 0.393956 1.000000O2 4 000 CRS2 AT 4B 0.003959 I XU CRS2 AT 5A O 0.880450 0.203483 0.511520 1.000000O3 4 000 CRS2 AT 5B 0.001294 I XU CRS2 AT 6A O 0.758372 0.210084 0.127676 1.000000O4 4 000 CRS2 AT 6B 0.004232 I XU CRS2 AT 7A H 0.795855 0.552888 0.422268 0.000000H1 4 050 CRS2 AT 7B 0.021342 I XU CRS2 CELVOL 212.994 0.000 CRS2 FMHST1 1 CRS2 FMPCTL 72 44 72 0 0 0 75 11 72 CRS2 ODF 2 3 0 NYNY 0 0 0.0000 104.3854 0.0000 CRS2 ODF 1A 2 0 -2 2 0 0 2 0 2 CRS2 ODF 1B -0.0560 -0.0250 -0.0180 CRS2 ODF 1C0.1#QOE+010.1#QOE+010.1#QOE+01 CRS2 SG SYM P 21/n CRS2 SPAXIS 0 0 1 CRS3 PNAM Stishovite CRS3 NATOM 2 CRS3 ABC 4.180524 4.180524 2.666645 Y 0 CRS3 ABCSIG 0.000000 0.000000 0.000000 CRS3 ANGLES 90.0000 90.0000 90.0000 CRS3 ANGSIG 0.0000 0.0000 0.0000 CRS3 AT 5A SI .000000 .000000 .000000 1.000000Si 2 000 CRS3 AT 5B .010000 I CRS3 AT 6A O .306100 .306100 .000000 1.000000O 4 000 CRS3 AT 6B .020000 I CRS3 CELVOL 46.604 0.000 CRS3 FMHST1 1 CRS3 FMPCTL 36 24 36 0 0 0 36 6 36 CRS3 SG SYM P 42/m n m CRS3 SPAXIS 0 0 1 HAP1 1 ZONE 0 0 0 0 HAP1 1EXTPOW 0.00000E+00 N 0 HAP1 1NAXIS 1 HAP1 1PHSFR 0.37890 N 0 HAP1 1PRCF 3 19 0.01000 0NNYNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNN HAP1 1PRCF 1 0.000000E+00 0.000000E+00 0.100000E+00 0.000000E+00 HAP1 1PRCF 2 0.000000E+00 0.170801E+02 0.580000E-02 0.116000E-01 HAP1 1PRCF 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HAP1 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HAP1 1PRCF 5 0.000000E+00 0.000000E+00 0.000000E+00 HAP1 1PREFO1 1.000000 1.000000 0.000000 0.000000 1.000000 NN 0 1 HAP2 1 ZONE 0 0 0 0 HAP2 1EXTPOW 0.00000E+00 N 0 HAP2 1NAXIS 1 HAP2 1PHSFR 15.970 Y 0 HAP2 1PRCF 3 19 .01000 0NNYNYYNNNNNNNNNNNNNNNNNN HAP2 1PRCF 1 0.000000E+00 0.000000E+00 0.288670E+00 0.178500E-01 HAP2 1PRCF 2 0.307036E+00 0.743315E+01 0.580000E-02 0.116000E-01 HAP2 1PRCF 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HAP2 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HAP2 1PRCF 5 0.000000E+00 0.000000E+00 0.000000E+00 HAP2 1PREFO1 1.000000 1.000000 0.000000 1.000000 0.000000 NN 0 1 HAP3 1 ZONE 0 0 0 0 HAP3 1EXTPOW 0.00000E+00 N 0 HAP3 1NAXIS 1 HAP3 1PHSFR 1.1558 N 0 HAP3 1PRCF 3 19 .01000 0NNYNNYNNNNNNNNNNNNNNNNNN HAP3 1PRCF 1 0.000000E+00 0.000000E+00 0.360887E+00 0.000000E+00 HAP3 1PRCF 2 0.000000E+00 0.106338E+02 0.580000E-02 0.116000E-01 HAP3 1PRCF 3 0.100000E-01 0.000000E+00 0.000000E+00 0.000000E+00 HAP3 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HAP3 1PRCF 5 0.000000E+00 0.000000E+00 0.000000E+00 HAP3 1PREFO1 1.000000 1.000000 0.000000 0.000000 1.000000 NN 0 1 HST 1 HFIL ch129_n.gsa HST 1 HNAM ESRF RUN ON LWMA70: EGG HST 1 IFIL instparm.b16 HST 1 BANK 1 HST 1 BIGFO 0.738448E+05 HST 1 CHANS 3722 1 28749 150759935 39472 1 HST 1 EPHAS 1 0 1 1 0 0 0 0 0 T HST 1 ICONR 0.849330 0.000000 0.0 0 HST 1 ICONS 0.8493300 0.0000000 0.76683 Z 0 0.95000 0 0.50000 HST 1 INAME ESRF BL16 HST 1 IRAD 3 HST 1 MAXRF 130 HST 1 NEXC 2 HST 1 NFXB 32 HST 1 NPHAS 1 1 1 0 0 0 0 0 0 HST 1 NREF 2696 0.4904 N Y HST 1 R-FAC N-obs 1911 R-factor .04947 HST 1 RPOWD 0.0000 9.9999 HST 1 TRNGE 5.00400 119.99599 HST 1 WREXP 0.0867 HST 1ABSCOR 0.000000E+00 0.000000E+00 N 0 HST 1BAKGD 2 12 Y 0 Y HST 1BAKGD1 -0.632057E+02 0.102598E+03 -0.383488E+02 -0.336910E+02 HST 1BAKGD2 0.939038E+02 -0.127116E+03 0.122221E+03 -0.952726E+02 HST 1BAKGD3 0.589330E+02 -0.276090E+02 0.632902E+01 -0.252104E+00 HST 1CHI 90.0000 HST 1EXC 1 .000 5.000 HST 1EXC 2 120.000 1000.000 HST 1FXB 1 5.000 70.93 .00 HST 1FXB 2 5.860 60.79 .00 HST 1FXB 3 7.160 58.59 .00 HST 1FXB 4 8.680 69.74 .00 HST 1FXB 5 9.490 72.93 .00 HST 1FXB 6 9.570 85.40 .00 HST 1FXB 7 10.130 96.87 .00 HST 1FXB 8 10.130 87.27 .00 HST 1FXB 9 10.930 112.79 .00 HST 1FXB 10 11.400 126.10 .00 HST 1FXB 11 12.560 115.95 .00 HST 1FXB 12 12.650 118.79 .00 HST 1FXB 13 12.830 115.95 .00 HST 1FXB 14 14.720 77.71 .00 HST 1FXB 15 14.830 79.13 .00 HST 1FXB 16 15.860 63.37 .00 HST 1FXB 17 19.520 49.03 .00 HST 1FXB 18 22.050 44.25 .00 HST 1FXB 19 25.430 49.03 .00 HST 1FXB 20 29.070 44.25 .00 HST 1FXB 21 33.900 53.81 .00 HST 1FXB 22 39.220 58.59 .00 HST 1FXB 23 43.150 53.82 .00 HST 1FXB 24 47.290 44.25 .00 HST 1FXB 25 54.430 29.92 .00 HST 1FXB 26 70.000 32.66 .00 HST 1FXB 27 81.000 22.36 .00 HST 1FXB 28 100.000 15.82 .00 HST 1FXB 29 119.000 11.17 .00 HST 1FXB 30 120.000 10.00 .00 HST 1FXB 31 130.000 9.80 .00 HST 1FXB 32 145.000 9.67 .00 HST 1HSCALE 1.9549 N 0 HST 1I HEAD DUMMY INCIDENT SPECTRUM for ESRF B16 HST 1I ITYP 0 0.0000 150.0000 1 HST 1MNREF 0 2.5000 HST 1OMEGA 0.0000 Y HST 1PHI 0.0000 HST 1PRCF1 2 9 0.01 HST 1PRCF11 0.000000E+00 0.000000E+00 0.800000E+02 0.000000E+00 HST 1PRCF12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HST 1PRCF13 0.000000E+00 HST 1PRCF2 2 9 0.01 HST 1PRCF21 0.000000E+00 0.000000E+00 0.800000E+02 0.000000E+00 HST 1PRCF22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 HST 1PRCF23 0.000000E+00 HST 2 FACTR 1.00000 HST 2 NCMPS 0 LEQV PFC 3 1 1 LEQV PFC 311 1,1 1.000 2,1 1.000 3,1 1.000 LEQV PFC 6 1 1 LEQV PFC 611 2,1 1.000 3,1 1.000 LEQV PFC 7 1 1 LEQV PFC 711 1,1 1.000 2,1 1.000 3,1 1.000 LEQV PFC 8 1 1 LEQV PFC 811 1,1 1.000 2,1 1.000 3,1 1.000 ORT2 NATOM 105 ORT2 NBOND 1 ORT2 ATM 1 755501 765501 756501 766501 755601 765601 ORT2 ATM 2 756601 766601 155501 255501 155602 166603 ORT2 ATM 3 266603 166504 156401 155502 255502 156603 ORT2 ATM 4 157504 257504 355501 645501 454502 665503 ORT2 ATM 5 355503 456504 545501 565603 665603 355603 ORT2 ATM 6 456604 656604 455501 555501 365603 465603 ORT2 ATM 7 366604 565602 466603 666603 556604 366501 ORT2 ATM 8 556501 656501 465502 665502 576603 356501 ORT2 ATM 9 456501 355502 566603 655501 565502 556504 ORT2 ATM 10 546401 566503 666503 356503 457504 657504 ORT2 ATM 11 466503 366504 656504 455502 555502 356504 ORT2 ATM 12 546501 646501 655502 446501 556502 656502 ORT2 ATM 13 346502 547504 356502 456502 557504 144502 ORT2 ATM 14 155404 154401 154603 554502 455503 655503 ORT2 ATM 15 355504 545504 645504 444401 644401 554402 ORT2 ATM 16 654402 344402 545404 544401 564503 664503 ORT2 ATM 17 354503 455504 655504 354501 544501 644501 ORT2 ATM 18 453502 653502 564603 ORT2 BOND 1 1 2 3 6 1 1.6000 2.2000 .0050 ZZZZZZZZZZZZ Last EXP file record DRAWxtl/examples/gsas_test.str0000644000076400001440000000074311234413433016106 0ustar fingeruserstitle Egg Structure edges 0.02 Black import gsas gsas_test.exp 2 vrml97 cutout Gray20 axislines 0.00 Gray20 box 0.020 Black background White polysz Al 2.000 Yellow finish 0.00 0.00 0.00 0.00 view 75.8 78.3 76.0 phong 1.00 30.00 bond O H 0.080 0.700 0.900 Green bond O H 0.030 1.500 2.000 Green sphere O 0.050 Red sphere H 0.300 Blue sphere O 0.200 Green polysz Si 2.200 Maroon pack -0.30 1.30 -0.50 1.50 -0.30 1.30 end DRAWxtl/examples/i4zmmm.ins.str0000644000076400001440000000251011435315027016114 0ustar fingeruserstitl imported inline shelx TITL BaIn4, IPDS-Messung Okt. 2003 CELL 0.7107 4.970 4.970 11.983 90.0 90. 90. ZERR 2 0.003 0.003 0.003 0 0 0 LATT 2 SYMM -X, -Y, Z SYMM -X, Y, Z SYMM X, -Y, Z SYMM -Y, X, Z SYMM Y, -X, Z SYMM Y, X, Z SYMM -Y, -X, Z SFAC BA IN UNIT 2 8 OMIT 0 L.S. 20 LIST 3 acta WGHT 0.026700 2.255900 EXTI 0.017088 FVAR 0.37966 BA1 1 0.000000 0.000000 0.000000 10.06250 0.01720 0.01720 = 0.02296 0.00000 0.00000 0.00000 IN1 2 0.000000 0.000000 0.616722 10.12500 0.02147 0.02147 = 0.01718 0.00000 0.00000 0.00000 IN2 2 0.000000 0.500000 0.750000 10.12500 0.01922 0.01922 = 0.02047 0.00000 0.00000 0.00000 HKLF 4 1 box 0.020 Black background White axislines 0.00 White finish 0.00 0.00 0.00 0.00 ellipsoids 0.50 sphere IN 1 0.400 Green sphere IN 2 0.400 Green labeltext -0.101 -0.101 -0.042 o labeltext 1.101 0.000 0.000 a labeltext 0.000 1.101 0.000 b labeltext 0.000 0.000 1.042 c pack -0.05 1.05 -0.05 1.05 -0.05 1.05 mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 mapslice 0.500 0.500 0.500 0.000 1.000 0.000 2 view -88.8 3.7 177.2 mapcontour 1.000 mesh Blue mapread fcf i4zmmm_list6.fcf Fo 10 end DRAWxtl/examples/i4zmmm_list6.fcf0000644000076400001440000001332711234413433016400 0ustar fingerusers# # h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc) # data_sl97 _shelx_title ' BaIn4, IPDS-Messung Okt. 2003' _shelx_refln_list_code 6 _shelx_F_calc_maximum 375.13 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7285 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, z' 'x, -y, z' '-y, x, z' 'y, -x, z' 'y, x, z' '-y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, -z' '-x, y, -z' 'y, -x, -z' '-y, x, -z' '-y, -x, -z' 'y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' _cell_length_a 4.9700 _cell_length_b 4.9700 _cell_length_c 11.9830 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_calc _refln_phase_calc 1 1 0 8792.33 43.04 92.84 0.0 0 2 0 139409.72 219.46 374.86 0.0 2 2 0 98476.10 152.18 309.95 0.0 1 3 0 3826.39 18.52 63.06 0.0 3 3 0 2314.72 20.72 47.94 0.0 0 4 0 52575.59 90.48 228.92 0.0 2 4 0 41746.36 219.42 200.96 0.0 4 4 0 20446.29 54.02 142.73 0.0 1 5 0 1467.07 14.28 37.84 0.0 3 5 0 912.74 17.55 30.39 0.0 0 6 0 15853.28 49.97 128.81 0.0 2 6 0 13687.33 285.72 116.73 0.0 0 1 1 926.03 30.16 30.38 180.0 1 2 1 484.36 16.97 22.37 180.0 0 3 1 287.49 15.71 17.07 180.0 2 3 1 214.28 32.95 12.96 180.0 1 4 1 137.01 16.76 9.82 180.0 3 4 1 76.36 23.11 5.71 180.0 0 5 1 61.74 15.20 5.71 180.0 2 5 1 36.13 9.80 4.41 180.0 4 5 1 32.75 12.90 2.12 180.0 1 6 1 38.32 14.78 2.70 180.0 3 6 1 13.86 13.17 1.65 180.0 0 0 2 3711.22 77.51 59.50 180.0 1 1 2 72751.55 171.84 262.92 0.0 0 2 2 1995.99 24.57 45.73 180.0 2 2 2 1337.15 20.75 37.16 180.0 1 3 2 32635.71 501.31 182.34 0.0 3 3 2 19663.82 47.38 138.86 0.0 0 4 2 690.76 17.20 25.65 180.0 2 4 2 508.84 10.52 21.77 180.0 4 4 2 214.28 16.04 14.51 180.0 1 5 2 12264.77 73.02 110.14 0.0 3 5 2 7934.55 32.89 89.53 0.0 0 6 2 156.26 19.02 12.98 180.0 2 6 2 144.04 12.38 11.70 180.0 0 1 3 34352.75 115.62 183.23 0.0 1 2 3 21652.18 95.12 149.21 0.0 0 3 3 15428.40 49.23 126.45 0.0 2 3 3 11942.42 58.61 109.53 0.0 1 4 3 9226.80 34.45 96.19 0.0 3 4 3 5834.50 20.76 76.14 0.0 0 5 3 5860.70 31.38 76.14 0.0 2 5 3 4671.27 40.00 68.36 0.0 4 5 3 2512.99 17.52 50.74 0.0 1 6 3 3096.64 52.13 55.84 0.0 3 6 3 2021.94 45.23 46.23 0.0 0 0 4 8253.21 64.21 90.52 0.0 1 1 4 38560.94 108.29 198.17 180.0 0 2 4 5453.68 33.92 75.54 0.0 2 2 4 4126.46 25.98 65.61 0.0 1 3 4 18556.67 45.95 137.49 180.0 3 3 4 10421.59 34.84 102.06 180.0 0 4 4 2884.10 24.98 52.34 0.0 2 4 4 2269.73 14.46 47.38 0.0 4 4 4 1304.20 19.67 36.08 0.0 1 5 4 6196.50 25.40 79.14 180.0 3 5 4 3822.31 24.45 63.30 180.0 0 6 4 1073.41 24.04 33.16 0.0 2 6 4 924.68 15.49 30.55 0.0 0 1 5 38342.55 109.31 195.97 0.0 1 2 5 26594.94 52.36 164.11 0.0 0 3 5 19656.23 55.38 140.97 0.0 2 3 5 15187.09 51.87 123.01 0.0 1 4 5 11773.91 28.09 108.50 0.0 3 4 5 7497.04 33.35 86.33 0.0 0 5 5 7285.43 34.86 86.33 0.0 2 5 5 5928.64 103.83 77.65 0.0 4 5 5 3137.75 19.31 57.84 0.0 1 6 5 3826.96 42.71 63.60 0.0 0 0 6 9013.64 49.75 97.49 180.0 1 1 6 22231.24 70.93 149.64 0.0 0 2 6 6274.25 36.00 80.74 180.0 2 2 6 4424.28 29.43 68.10 180.0 1 3 6 12898.99 49.93 112.68 0.0 3 3 6 8144.31 31.50 89.15 0.0 0 4 6 2548.01 25.14 50.50 180.0 2 4 6 1970.81 15.58 44.27 180.0 4 4 6 985.96 19.57 31.45 180.0 1 5 6 5273.23 21.01 72.43 0.0 3 5 6 3604.50 34.49 59.90 0.0 0 6 6 765.03 24.35 28.41 180.0 2 6 6 618.27 16.47 25.78 180.0 0 1 7 314.30 22.52 16.80 0.0 1 2 7 258.23 14.59 15.76 0.0 0 3 7 389.70 18.27 14.90 0.0 2 3 7 247.26 58.82 14.07 0.0 1 4 7 245.19 43.50 13.22 0.0 3 4 7 206.79 12.17 11.54 0.0 0 5 7 211.05 20.62 11.54 0.0 2 5 7 159.33 28.01 10.74 0.0 1 6 7 79.44 16.19 9.30 0.0 0 0 8 61238.15 123.78 264.64 0.0 1 1 8 2409.66 27.05 49.81 0.0 0 2 8 55176.92 103.41 228.60 0.0 2 2 8 42017.04 81.81 200.14 0.0 1 3 8 1574.09 60.56 38.62 0.0 3 3 8 961.49 19.23 30.72 0.0 0 4 8 26440.97 65.95 157.69 0.0 2 4 8 20546.30 185.84 141.41 0.0 4 4 8 10825.94 41.78 104.88 0.0 1 5 8 705.98 80.32 24.77 0.0 3 5 8 407.27 15.43 20.18 0.0 0 1 9 1398.99 24.55 37.62 180.0 1 2 9 1039.64 16.27 31.46 180.0 0 3 9 799.50 21.72 26.65 180.0 2 3 9 560.58 19.16 22.85 180.0 1 4 9 483.87 14.40 19.80 180.0 3 4 9 257.61 26.28 15.25 180.0 0 5 9 223.01 24.93 15.25 180.0 2 5 9 204.58 19.47 13.50 180.0 0 0 10 44.14 19.15 7.54 0.0 1 1 10 26844.62 65.14 164.48 0.0 0 2 10 66.21 19.08 7.07 0.0 2 2 10 43.06 19.78 6.56 0.0 1 3 10 18024.56 105.11 130.06 0.0 3 3 10 11268.88 39.82 105.44 0.0 0 4 10 37.17 21.51 5.46 0.0 2 4 10 47.10 30.18 4.93 0.0 1 5 10 7633.90 100.46 86.96 0.0 0 1 11 3270.53 27.00 57.47 0.0 1 2 11 2771.25 22.40 51.47 0.0 0 3 11 2329.61 27.51 46.33 0.0 2 3 11 1818.35 19.41 41.87 0.0 1 4 11 1547.43 17.95 37.99 0.0 3 4 11 968.64 18.75 31.55 0.0 0 5 11 1015.72 30.15 31.55 0.0 0 0 12 2027.65 22.98 46.40 0.0 1 1 12 6825.67 33.31 80.11 180.0 0 2 12 1812.85 23.63 42.20 0.0 2 2 12 1584.60 24.85 38.53 0.0 1 3 12 4413.00 38.53 63.71 180.0 3 3 12 2734.25 28.10 51.85 180.0 0 4 12 1129.81 27.16 32.43 0.0 2 4 12 901.30 18.59 29.87 0.0 0 1 13 7993.40 35.29 92.80 0.0 1 2 13 6915.04 66.46 83.45 0.0 0 3 13 5767.27 35.80 75.37 0.0 2 3 13 4596.22 56.22 68.32 0.0 1 4 13 3705.24 150.99 62.11 0.0 0 0 14 3404.26 26.74 59.53 180.0 1 1 14 1604.68 23.47 40.95 0.0 0 2 14 2828.80 25.95 53.52 180.0 2 2 14 2438.05 27.64 48.34 180.0 1 3 14 1290.75 21.74 34.44 0.0 0 1 15 530.51 19.89 24.29 0.0 1 2 15 457.03 16.09 22.20 0.0 0 0 16 7473.92 36.24 91.12 0.0 1 1 16 148.57 20.82 11.46 0.0 DRAWxtl/examples/imma.cif0000644000076400001440000003724711234413433014777 0ustar fingerusers data_sl97 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba2 In4' _chemical_formula_weight 733.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M 'I m m a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' 'x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1, -z+1/2' 'x+1/2, -y+1, z+1/2' '-x, -y, -z' '-x, y, z' '-x, -y-1/2, z' '-x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' _cell_length_a 5.2204(19) _cell_length_b 8.504(3) _cell_length_c 8.520(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 378.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.445 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 616 _exptl_absorpt_coefficient_mu 22.114 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 531 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_sigmaI/netI 0.0377 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 3.38 _diffrn_reflns_theta_max 28.61 _reflns_number_total 238 _reflns_number_gt 227 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 238 _refine_ls_number_parameters 12 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_ref 0.0644 _refine_ls_wR_factor_gt 0.0633 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0000 0.2500 0.54945(10) 0.0133(3) Uani 1 4 d S . . In2 In 0.0000 0.06797(6) 0.16085(8) 0.0125(3) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0095(4) 0.0095(4) 0.0207(6) 0.000 0.000 0.000 In2 0.0082(4) 0.0110(3) 0.0184(6) -0.0001(2) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 In2 3.5242(10) 7_445 ? Ba1 In2 3.5242(10) 13_455 ? Ba1 In2 3.5242(10) 13 ? Ba1 In2 3.5242(10) 7_545 ? Ba1 In2 3.6548(16) . ? Ba1 In2 3.6548(16) 11_565 ? Ba1 In2 3.6611(13) 3_556 ? Ba1 In2 3.6611(13) 9_556 ? Ba1 In2 3.8763(11) 5 ? Ba1 In2 3.8763(11) 15_455 ? Ba1 In2 3.8763(11) 15 ? Ba1 In2 3.8763(11) 5_455 ? Ba1 Ba1 4.3002(18) 13_556 ? Ba1 Ba1 4.3002(18) 13_456 ? Ba1 Ba1 4.3345(16) 9_556 ? Ba1 Ba1 4.3345(16) 9_566 ? Ba1 Ba1 5.2204(19) 1_455 ? Ba1 Ba1 5.2204(19) 1_655 ? Ba1 Ba1 5.731(2) 13_455 ? Ba1 Ba1 5.731(2) 13 ? In2 In2 2.9748(16) 9 ? In2 In2 3.0200(11) 7_545 ? In2 In2 3.0200(11) 7_445 ? In2 In2 3.0958(15) 11_565 ? In2 Ba1 3.5242(10) 13_455 ? In2 Ba1 3.5242(10) 13 ? In2 Ba1 3.6611(13) 9_556 ? In2 Ba1 3.8763(11) 5_444 ? In2 Ba1 3.8763(11) 5_544 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag In2 Ba1 In2 52.11(3) 7_445 13_455 ? In2 Ba1 In2 118.88(4) 7_445 13 ? In2 Ba1 In2 95.58(3) 13_455 13 ? In2 Ba1 In2 95.58(3) 7_445 7_545 ? In2 Ba1 In2 118.88(4) 13_455 7_545 ? In2 Ba1 In2 52.11(3) 13 7_545 ? In2 Ba1 In2 49.714(18) 7_445 . ? In2 Ba1 In2 74.06(2) 13_455 . ? In2 Ba1 In2 74.06(2) 13 . ? In2 Ba1 In2 49.714(18) 7_545 . ? In2 Ba1 In2 74.06(2) 7_445 11_565 ? In2 Ba1 In2 49.714(18) 13_455 11_565 ? In2 Ba1 In2 49.714(18) 13 11_565 ? In2 Ba1 In2 74.06(2) 7_545 11_565 ? In2 Ba1 In2 50.11(3) . 11_565 ? In2 Ba1 In2 131.849(15) 7_445 3_556 ? In2 Ba1 In2 91.05(2) 13_455 3_556 ? In2 Ba1 In2 91.05(2) 13 3_556 ? In2 Ba1 In2 131.849(15) 7_545 3_556 ? In2 Ba1 In2 157.448(19) . 3_556 ? In2 Ba1 In2 107.33(3) 11_565 3_556 ? In2 Ba1 In2 91.05(2) 7_445 9_556 ? In2 Ba1 In2 131.849(15) 13_455 9_556 ? In2 Ba1 In2 131.849(15) 13 9_556 ? In2 Ba1 In2 91.05(2) 7_545 9_556 ? In2 Ba1 In2 107.33(3) . 9_556 ? In2 Ba1 In2 157.448(19) 11_565 9_556 ? In2 Ba1 In2 95.22(4) 3_556 9_556 ? In2 Ba1 In2 158.38(2) 7_445 5 ? In2 Ba1 In2 108.47(3) 13_455 5 ? In2 Ba1 In2 47.11(3) 13 5 ? In2 Ba1 In2 86.11(3) 7_545 5 ? In2 Ba1 In2 121.15(2) . 5 ? In2 Ba1 In2 85.778(19) 11_565 5 ? In2 Ba1 In2 47.134(18) 3_556 5 ? In2 Ba1 In2 110.49(3) 9_556 5 ? In2 Ba1 In2 47.11(3) 7_445 15_455 ? In2 Ba1 In2 86.11(3) 13_455 15_455 ? In2 Ba1 In2 158.38(2) 13 15_455 ? In2 Ba1 In2 108.47(3) 7_545 15_455 ? In2 Ba1 In2 85.778(19) . 15_455 ? In2 Ba1 In2 121.15(2) 11_565 15_455 ? In2 Ba1 In2 110.49(3) 3_556 15_455 ? In2 Ba1 In2 47.134(18) 9_556 15_455 ? In2 Ba1 In2 151.65(3) 5 15_455 ? In2 Ba1 In2 108.47(3) 7_445 15 ? In2 Ba1 In2 158.38(2) 13_455 15 ? In2 Ba1 In2 86.11(3) 13 15 ? In2 Ba1 In2 47.11(3) 7_545 15 ? In2 Ba1 In2 85.778(19) . 15 ? In2 Ba1 In2 121.15(2) 11_565 15 ? In2 Ba1 In2 110.49(3) 3_556 15 ? In2 Ba1 In2 47.134(18) 9_556 15 ? In2 Ba1 In2 88.46(3) 5 15 ? In2 Ba1 In2 84.66(3) 15_455 15 ? In2 Ba1 In2 86.11(3) 7_445 5_455 ? In2 Ba1 In2 47.11(3) 13_455 5_455 ? In2 Ba1 In2 108.47(3) 13 5_455 ? In2 Ba1 In2 158.38(2) 7_545 5_455 ? In2 Ba1 In2 121.15(2) . 5_455 ? In2 Ba1 In2 85.778(19) 11_565 5_455 ? In2 Ba1 In2 47.134(18) 3_556 5_455 ? In2 Ba1 In2 110.49(3) 9_556 5_455 ? In2 Ba1 In2 84.66(3) 5 5_455 ? In2 Ba1 In2 88.46(3) 15_455 5_455 ? In2 Ba1 In2 151.65(3) 15 5_455 ? In2 Ba1 Ba1 148.61(2) 7_445 13_556 ? In2 Ba1 Ba1 148.61(2) 13_455 13_556 ? In2 Ba1 Ba1 87.39(3) 13 13_556 ? In2 Ba1 Ba1 87.39(3) 7_545 13_556 ? In2 Ba1 Ba1 136.047(18) . 13_556 ? In2 Ba1 Ba1 136.047(18) 11_565 13_556 ? In2 Ba1 Ba1 57.60(2) 3_556 13_556 ? In2 Ba1 Ba1 57.60(2) 9_556 13_556 ? In2 Ba1 Ba1 52.891(15) 5 13_556 ? In2 Ba1 Ba1 102.37(3) 15_455 13_556 ? In2 Ba1 Ba1 52.891(15) 15 13_556 ? In2 Ba1 Ba1 102.37(3) 5_455 13_556 ? In2 Ba1 Ba1 87.39(3) 7_445 13_456 ? In2 Ba1 Ba1 87.39(3) 13_455 13_456 ? In2 Ba1 Ba1 148.61(2) 13 13_456 ? In2 Ba1 Ba1 148.61(2) 7_545 13_456 ? In2 Ba1 Ba1 136.047(18) . 13_456 ? In2 Ba1 Ba1 136.047(18) 11_565 13_456 ? In2 Ba1 Ba1 57.60(2) 3_556 13_456 ? In2 Ba1 Ba1 57.60(2) 9_556 13_456 ? In2 Ba1 Ba1 102.37(3) 5 13_456 ? In2 Ba1 Ba1 52.891(15) 15_455 13_456 ? In2 Ba1 Ba1 102.37(3) 15 13_456 ? In2 Ba1 Ba1 52.891(15) 5_455 13_456 ? Ba1 Ba1 Ba1 74.75(4) 13_556 13_456 ? In2 Ba1 Ba1 58.016(15) 7_445 9_556 ? In2 Ba1 Ba1 109.39(2) 13_455 9_556 ? In2 Ba1 Ba1 109.39(2) 13 9_556 ? In2 Ba1 Ba1 58.016(15) 7_545 9_556 ? In2 Ba1 Ba1 53.733(19) . 9_556 ? In2 Ba1 Ba1 103.85(3) 11_565 9_556 ? In2 Ba1 Ba1 148.82(3) 3_556 9_556 ? In2 Ba1 Ba1 53.60(3) 9_556 9_556 ? In2 Ba1 Ba1 137.042(15) 5 9_556 ? In2 Ba1 Ba1 50.457(18) 15_455 9_556 ? In2 Ba1 Ba1 50.457(18) 15 9_556 ? In2 Ba1 Ba1 137.042(15) 5_455 9_556 ? Ba1 Ba1 Ba1 98.887(16) 13_556 9_556 ? Ba1 Ba1 Ba1 98.887(16) 13_456 9_556 ? In2 Ba1 Ba1 109.39(2) 7_445 9_566 ? In2 Ba1 Ba1 58.016(15) 13_455 9_566 ? In2 Ba1 Ba1 58.016(15) 13 9_566 ? In2 Ba1 Ba1 109.39(2) 7_545 9_566 ? In2 Ba1 Ba1 103.85(3) . 9_566 ? In2 Ba1 Ba1 53.733(19) 11_565 9_566 ? In2 Ba1 Ba1 53.60(3) 3_556 9_566 ? In2 Ba1 Ba1 148.82(3) 9_556 9_566 ? In2 Ba1 Ba1 50.457(18) 5 9_566 ? In2 Ba1 Ba1 137.042(15) 15_455 9_566 ? In2 Ba1 Ba1 137.042(15) 15 9_566 ? In2 Ba1 Ba1 50.457(17) 5_455 9_566 ? Ba1 Ba1 Ba1 98.887(16) 13_556 9_566 ? Ba1 Ba1 Ba1 98.887(16) 13_456 9_566 ? Ba1 Ba1 Ba1 157.58(4) 9_556 9_566 ? In2 Ba1 Ba1 42.212(17) 7_445 1_455 ? In2 Ba1 Ba1 42.212(17) 13_455 1_455 ? In2 Ba1 Ba1 137.788(17) 13 1_455 ? In2 Ba1 Ba1 137.788(17) 7_545 1_455 ? In2 Ba1 Ba1 90.0 . 1_455 ? In2 Ba1 Ba1 90.0 11_565 1_455 ? In2 Ba1 Ba1 90.0 3_556 1_455 ? In2 Ba1 Ba1 90.0 9_556 1_455 ? In2 Ba1 Ba1 132.329(15) 5 1_455 ? In2 Ba1 Ba1 47.671(15) 15_455 1_455 ? In2 Ba1 Ba1 132.329(15) 15 1_455 ? In2 Ba1 Ba1 47.671(15) 5_455 1_455 ? Ba1 Ba1 Ba1 127.37(2) 13_556 1_455 ? Ba1 Ba1 Ba1 52.63(2) 13_456 1_455 ? Ba1 Ba1 Ba1 90.0 9_556 1_455 ? Ba1 Ba1 Ba1 90.0 9_566 1_455 ? In2 Ba1 Ba1 137.788(17) 7_445 1_655 ? In2 Ba1 Ba1 137.788(17) 13_455 1_655 ? In2 Ba1 Ba1 42.212(17) 13 1_655 ? In2 Ba1 Ba1 42.212(17) 7_545 1_655 ? In2 Ba1 Ba1 90.0 . 1_655 ? In2 Ba1 Ba1 90.0 11_565 1_655 ? In2 Ba1 Ba1 90.0 3_556 1_655 ? In2 Ba1 Ba1 90.0 9_556 1_655 ? In2 Ba1 Ba1 47.671(15) 5 1_655 ? In2 Ba1 Ba1 132.329(15) 15_455 1_655 ? In2 Ba1 Ba1 47.671(15) 15 1_655 ? In2 Ba1 Ba1 132.329(15) 5_455 1_655 ? Ba1 Ba1 Ba1 52.63(2) 13_556 1_655 ? Ba1 Ba1 Ba1 127.37(2) 13_456 1_655 ? Ba1 Ba1 Ba1 90.0 9_556 1_655 ? Ba1 Ba1 Ba1 90.0 9_566 1_655 ? Ba1 Ba1 Ba1 180.00(4) 1_455 1_655 ? In2 Ba1 Ba1 37.819(13) 7_445 13_455 ? In2 Ba1 Ba1 37.819(13) 13_455 13_455 ? In2 Ba1 Ba1 83.38(3) 13 13_455 ? In2 Ba1 Ba1 83.38(3) 7_545 13_455 ? In2 Ba1 Ba1 36.246(17) . 13_455 ? In2 Ba1 Ba1 36.246(17) 11_565 13_455 ? In2 Ba1 Ba1 126.885(18) 3_556 13_455 ? In2 Ba1 Ba1 126.885(18) 9_556 13_455 ? In2 Ba1 Ba1 121.65(2) 5 13_455 ? In2 Ba1 Ba1 84.91(2) 15_455 13_455 ? In2 Ba1 Ba1 121.65(2) 15 13_455 ? In2 Ba1 Ba1 84.91(2) 5_455 13_455 ? Ba1 Ba1 Ba1 169.72(2) 13_556 13_455 ? Ba1 Ba1 Ba1 115.54(3) 13_456 13_455 ? Ba1 Ba1 Ba1 80.03(2) 9_556 13_455 ? Ba1 Ba1 Ba1 80.03(2) 9_566 13_455 ? Ba1 Ba1 Ba1 62.908(15) 1_455 13_455 ? Ba1 Ba1 Ba1 117.092(15) 1_655 13_455 ? In2 Ba1 Ba1 83.38(3) 7_445 13 ? In2 Ba1 Ba1 83.38(3) 13_455 13 ? In2 Ba1 Ba1 37.819(13) 13 13 ? In2 Ba1 Ba1 37.819(13) 7_545 13 ? In2 Ba1 Ba1 36.246(17) . 13 ? In2 Ba1 Ba1 36.246(17) 11_565 13 ? In2 Ba1 Ba1 126.885(18) 3_556 13 ? In2 Ba1 Ba1 126.885(18) 9_556 13 ? In2 Ba1 Ba1 84.91(2) 5 13 ? In2 Ba1 Ba1 121.65(2) 15_455 13 ? In2 Ba1 Ba1 84.91(2) 15 13 ? In2 Ba1 Ba1 121.65(2) 5_455 13 ? Ba1 Ba1 Ba1 115.54(3) 13_556 13 ? Ba1 Ba1 Ba1 169.72(2) 13_456 13 ? Ba1 Ba1 Ba1 80.03(2) 9_556 13 ? Ba1 Ba1 Ba1 80.03(2) 9_566 13 ? Ba1 Ba1 Ba1 117.092(15) 1_455 13 ? Ba1 Ba1 Ba1 62.908(14) 1_655 13 ? Ba1 Ba1 Ba1 54.18(3) 13_455 13 ? In2 In2 In2 117.61(2) 9 7_545 ? In2 In2 In2 117.61(2) 9 7_445 ? In2 In2 In2 119.60(5) 7_545 7_445 ? In2 In2 In2 112.87(2) 9 11_565 ? In2 In2 In2 90.0 7_545 11_565 ? In2 In2 In2 90.0 7_445 11_565 ? In2 In2 Ba1 72.68(3) 9 13_455 ? In2 In2 Ba1 153.622(13) 7_545 13_455 ? In2 In2 Ba1 67.39(3) 7_445 13_455 ? In2 In2 Ba1 63.945(13) 11_565 13_455 ? In2 In2 Ba1 72.68(3) 9 13 ? In2 In2 Ba1 67.39(3) 7_545 13 ? In2 In2 Ba1 153.622(12) 7_445 13 ? In2 In2 Ba1 63.945(13) 11_565 13 ? Ba1 In2 Ba1 95.58(3) 13_455 13 ? In2 In2 Ba1 177.81(3) 9 . ? In2 In2 Ba1 62.89(2) 7_545 . ? In2 In2 Ba1 62.89(2) 7_445 . ? In2 In2 Ba1 64.943(15) 11_565 . ? Ba1 In2 Ba1 105.94(2) 13_455 . ? Ba1 In2 Ba1 105.94(2) 13 . ? In2 In2 Ba1 109.52(4) 9 9_556 ? In2 In2 Ba1 70.18(2) 7_545 9_556 ? In2 In2 Ba1 70.18(2) 7_445 9_556 ? In2 In2 Ba1 137.61(2) 11_565 9_556 ? Ba1 In2 Ba1 131.849(15) 13_455 9_556 ? Ba1 In2 Ba1 131.849(15) 13 9_556 ? Ba1 In2 Ba1 72.67(3) . 9_556 ? In2 In2 Ba1 60.218(18) 9 5_444 ? In2 In2 Ba1 134.843(18) 7_545 5_444 ? In2 In2 Ba1 62.69(2) 7_445 5_444 ? In2 In2 Ba1 134.232(15) 11_565 5_444 ? Ba1 In2 Ba1 71.53(3) 13_455 5_444 ? Ba1 In2 Ba1 132.89(3) 13 5_444 ? Ba1 In2 Ba1 121.15(2) . 5_444 ? Ba1 In2 Ba1 69.51(3) 9_556 5_444 ? In2 In2 Ba1 60.218(18) 9 5_544 ? In2 In2 Ba1 62.69(2) 7_545 5_544 ? In2 In2 Ba1 134.843(18) 7_445 5_544 ? In2 In2 Ba1 134.232(15) 11_565 5_544 ? Ba1 In2 Ba1 132.89(3) 13_455 5_544 ? Ba1 In2 Ba1 71.53(3) 13 5_544 ? Ba1 In2 Ba1 121.15(2) . 5_544 ? Ba1 In2 Ba1 69.51(3) 9_556 5_544 ? Ba1 In2 Ba1 84.66(3) 5_444 5_544 ? _diffrn_measured_fraction_theta_max 0.826 _diffrn_reflns_theta_full 28.61 _diffrn_measured_fraction_theta_full 0.826 _refine_diff_density_max 1.673 _refine_diff_density_min -1.357 _refine_diff_density_rms 0.356 DRAWxtl/examples/imma.cif.str0000644000076400001440000000047611234413433015600 0ustar fingeruserstitl imported import cif imma.cif mapread fcf imma.fcf box 0.020 Black background White ellipsoids 0.50 axislines 0.00 White finish 0.00 0.00 0.00 0.00 view -74.0 36.4 7.9 pack -0.05 1.05 -0.05 1.05 -0.05 1.05 ellipcolor Ba 1 Red ellipcolor In 2 Green mapcontour 15.000 mesh Blue end DRAWxtl/examples/imma.fcf0000644000076400001440000003665211234413433014773 0ustar fingerusers# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_sl97 _shelx_title ' BaIn2 CCD-Daten; T=243 K, nur 1. Run; mit MulAbs korrigiert' _shelx_refln_list_code 3 _shelx_F_calc_maximum 482.64 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7420 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' 'x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1, -z+1/2' 'x+1/2, -y+1, z+1/2' '-x, -y, -z' '-x, y, z' '-x, -y-1/2, z' '-x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' _cell_length_a 5.2204 _cell_length_b 8.5037 _cell_length_c 8.5200 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 511.9646 17.6518 482.2602 0.0000 4 0 0 332.4253 11.2285 335.4832 0.0000 6 0 0 212.3574 7.1311 229.6506 0.0000 0 2 0 32.1270 1.3572 30.9167 0.0000 2 2 0 26.8538 1.3588 25.6394 0.0000 4 2 0 17.6525 3.5746 15.8817 0.0000 6 2 0 14.5360 2.2935 10.3111 0.0000 0 4 0 127.7799 3.4800 122.7461 0.0000 2 4 0 105.2844 2.4549 108.3214 0.0000 4 4 0 83.9994 1.8363 83.0379 0.0000 6 4 0 58.5220 2.8782 58.8898 0.0000 0 6 0 320.2822 7.7805 -313.9716 0.0000 2 6 0 283.4083 4.4822 -285.4538 0.0000 4 6 0 225.6050 4.2774 -225.4882 0.0000 0 8 0 62.4753 2.3840 -59.3450 0.0000 2 8 0 55.7639 1.6656 -54.8141 0.0000 4 8 0 43.6793 1.7271 -45.8009 0.0000 0 10 0 143.4404 3.8697 -138.2729 0.0000 2 10 0 133.6742 2.6290 -130.1002 0.0000 1 0 1 11.3039 9.2126 -2.5489 0.0000 3 0 1 6.0704 5.8729 -2.4592 0.0000 5 0 1 8.9158 5.2862 -4.2343 0.0000 0 1 1 61.9472 2.2770 -64.3742 0.0000 2 1 1 56.9692 1.0560 -52.8670 0.0000 4 1 1 38.5625 1.8841 -36.3585 0.0000 6 1 1 24.3292 1.1903 -24.6810 0.0000 1 2 1 272.9880 4.4327 285.9802 0.0000 3 2 1 225.3624 3.1401 216.3319 0.0000 5 2 1 153.5119 2.3015 152.5080 0.0000 0 3 1 305.6275 5.3658 -303.6602 0.0000 2 3 1 258.6173 3.5093 -261.9894 0.0000 4 3 1 199.7669 2.5473 -191.4358 0.0000 6 3 1 134.8586 3.3240 -134.5432 0.0000 1 4 1 160.8014 2.2466 -165.6042 0.0000 3 4 1 131.9657 1.6429 -133.4617 0.0000 5 4 1 100.1738 2.3966 -97.9107 0.0000 0 5 1 129.3779 2.4206 -132.5549 0.0000 2 5 1 114.3081 1.4673 -118.2494 0.0000 4 5 1 89.8320 1.4110 -90.1482 0.0000 6 5 1 64.9077 2.8104 -66.2173 0.0000 1 6 1 25.2740 1.4779 24.8999 0.0000 3 6 1 22.4596 1.1701 22.1834 0.0000 5 6 1 19.0267 2.7284 16.6956 0.0000 0 7 1 58.1065 1.5774 -59.7459 0.0000 2 7 1 54.7874 1.1217 -55.0513 0.0000 4 7 1 44.7171 2.7812 -44.5036 0.0000 1 8 1 183.8085 2.2507 -180.5019 0.0000 3 8 1 154.2346 2.0354 -156.9199 0.0000 5 8 1 126.3296 3.7558 -123.6611 0.0000 0 9 1 110.3878 2.2643 108.8078 0.0000 2 9 1 103.4445 1.6608 101.8752 0.0000 4 9 1 86.2697 2.8866 85.5007 0.0000 1 10 1 48.5315 1.2548 47.4526 0.0000 3 10 1 42.3115 2.4561 41.6860 0.0000 0 11 1 82.4497 2.9792 74.7897 0.0000 0 0 2 11.2963 1.2804 8.2602 0.0000 2 0 2 11.1742 3.1652 7.0629 0.0000 4 0 2 10.2958 2.0356 6.8190 0.0000 6 0 2 8.8383 4.8161 5.2318 0.0000 1 1 2 226.0698 11.8286 -224.5297 0.0000 3 1 2 176.4017 3.6624 -169.6876 0.0000 5 1 2 118.4983 2.7510 -119.2031 0.0000 0 2 2 233.1755 6.5015 -236.9396 0.0000 2 2 2 209.2853 2.6678 -202.8563 0.0000 4 2 2 152.2655 2.2019 -148.3339 0.0000 6 2 2 105.0137 4.8322 -103.8539 0.0000 1 3 2 143.3394 1.6847 -149.2074 0.0000 3 3 2 116.8571 2.2034 -116.2020 0.0000 5 3 2 83.9308 2.1666 -81.9251 0.0000 0 4 2 134.8654 2.4325 138.7734 0.0000 2 4 2 121.3575 1.4998 123.4895 0.0000 4 4 2 95.6055 1.9822 94.9198 0.0000 6 4 2 67.8564 2.1569 67.8824 0.0000 1 5 2 246.4416 2.8368 -252.2583 0.0000 3 5 2 203.2872 2.4126 -208.3795 0.0000 5 5 2 155.0239 2.9273 -155.8490 0.0000 0 6 2 23.7157 3.0165 -24.2532 0.0000 2 6 2 24.7317 1.0706 -22.7906 0.0000 4 6 2 19.1502 2.4968 -18.7444 0.0000 1 7 2 41.7378 2.1387 38.9204 0.0000 3 7 2 33.6461 1.6087 33.6840 0.0000 5 7 2 26.7987 3.0684 25.7580 0.0000 0 8 2 150.3120 3.1485 149.6256 0.0000 2 8 2 136.8641 2.0948 139.2209 0.0000 4 8 2 114.0059 1.9785 114.8693 0.0000 1 9 2 31.7627 1.1513 31.0865 0.0000 3 9 2 27.3318 1.5775 27.8858 0.0000 0 10 2 41.0593 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OΏK< Y>==Y>yK&+=3+=q>@c=Qs!#DM>g.)=\ -*\ .)=>4 *@ >ͺ=ok>h@1>Onuk=p]!]kk=nOe@1>>s"p>tu={Rս7Ry7\Rսk>zs w >SMz<w@2=A=<"d=2HFwiIq?>9 h9,==/^޿3À |Tԅ;=H ]``K ]=}; |T3À޿1#w <'T vU⾨V=u0A5S'A50a=پ\UWR>{ѽwƽpL>K?dw>Vk&ƽ=BA>&=>$ O=9|=kosJkX|=O= &=>>A>=Os>5C>2ݼ͢=^毾x,x毾b^=ݼ#5C>Os>Q==]=?$5>/+=K+=X$5>]=FJϽ<=Q=߁2>=9N˶;;`N>=6=b۽<ׁ2> =,Kb<cd=<JiyBA#=>ġ*=աatqyZ.ֽ+[.y|a=ޡ*`r,>;>'C;J= J=>;4S)'C<{;>^r,> ;ǂ55q)0x==^==x=t)95ǂ;x=b=f=lk=<^,|Q,X齕v>h2>+= j o2g=ZJS=]罗v;>;/I=y>ѾS8y6K>S8>Ѿ/I=v;>]𖪽S=qJW2 +` >>={d<<2}d<%>= >~ +W2rE{z!,?ė?,?{*c@>vϽ6i<S,%IGZ>Bt=#Y>mȽPȾ79Ƚ#Y>s=Z>3IGsU,\;0a>1LF5SU?3'7@OU?H-LF>Qa+;]QK:hfEfP>=foX?=RX?^=P>fcfE=sQ_;Ⱥ:8N=Sƒ7?6@?7OƒY=8a:b;la 1,+H=>?noneisotrmn 4??noneisotro1 35=>>?noneisotro2 2V9?'ߜ>=?noneisotrPk_5 **?>`>?noneisotrDRAWxtl/examples/lonepair.str0000644000076400001440000000253211234413433015721 0ustar fingeruserstitle cs3sbo3 molcomp 2.40 edges 0.10 Gray rem view 10 -15 0 rem pack -0.1 1.1 -0.1 1.1 -0.1 1.1 box 0.000 Black magnification 0.50 inline shelx TITL cssbo aus fb48 CELL 0.7107 9.1368 9.1410 9.1328 90.0021 89.9954 90.0042 ZERR 2 0.0009 0.0015 0.0015 0.0136 0.0110 0.0106 LATT -1 SYMM Z, X, Y SYMM Y, Z, X SYMM .5+X,.5-Y, -Z SYMM .5+Z,.5-X, -Y SYMM .5+Y,.5-Z, -X SYMM -X,.5+Y,.5-Z SYMM -Z,.5+X,.5-Y SYMM -Y,.5+Z,.5-X SYMM .5-X, -Y,.5+Z SYMM .5-Z, -X,.5+Y SYMM .5-Y, -Z,.5+X SFAC CS SFAC SB SFAC O UNIT 12 4 12 OMIT 4 L.S. 10 BOND FMAP 2 PLAN 20 WGHT 0.0094 0.4477 EXTI 0.000773 FVAR 0.16801 CS1 1 0.51854 0.51854 0.51854 CS2 1 0.27736 0.27736 0.27736 CS3 1 0.77318 0.77318 0.77318 SB 2 0.00363 0.00363 0.00363 O 3 0.79574 0.00539 0.04106 HKLF 4 1 REM cssbo aus fb48 REM R1 = 0.0177 for 919 Fo > 4sig(Fo) and 0.0379 for all 1124 data REM 23 parameters refined using 0 restraints axislines 0.00 White background White finish 0.00 0.00 0.00 0.00 view 12.7 -17.9 27.9 phong 1.00 30.00 origin 0.00 0.00 0.00 bond SB O 0.100 1.600 2.400 Gray30 sphere SB 0.300 Gray10 filter 0.5 sphere O 1 0.350 NavyBlue sphere CS 0.250 Red lonepair SB 1 2.000 0.075 0.300 NeonBlue pack -0.10 0.15 -0.10 0.15 -0.10 0.15 end DRAWxtl/examples/mapslice.str0000644000076400001440000000121311456654743015721 0ustar fingeruserstitl imported import cif imma.cif 1 box 0.020 Black background White ellipsoids 0.50 axislines 0.00 White finish 0.00 0.00 0.00 0.00 maplegend labeltext -0.096 -0.059 -0.059 o labeltext 1.096 0.000 0.000 a labeltext 0.000 1.059 0.000 b labeltext 0.000 0.000 1.059 c pack -0.05 1.05 -0.05 1.05 -0.05 1.05 mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 mapslice 0.300 0.300 0.300 0.608 0.228 0.760 2 view 25.4 -60.3 -23.2 ellipcolor Ba 1 Red ellipcolor In 2 Green mapcontour 15.000 mesh Blue mapcontour 5.000 mesh Green mapcontour 1.000 mesh Red mapcontour 0.100 mesh Cyan mapread fcf imma.fcf Fo 4 end DRAWxtl/examples/molecule.str0000644000076400001440000003313411234413433015717 0ustar fingeruserstitl imported inline shelx TITL 04178m in Pna2(1) CELL 0.71073 22.9263 16.7479 12.3409 90.000 90.000 90.000 ZERR 4.00 0.0021 0.0015 0.0010 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N AL CL MO UNIT 172 240 20 4 16 4 TEMP -173 BOND FMAP L.S. 4 PLAN 10 ACTA WGHT 0.042900 1.357400 FVAR 0.32042 MO1 6 -0.789563 0.089626 0.194297 11.00000 0.01577 0.01386 = 0.01657 0.00117 -0.00005 0.00084 CL1 5 -0.642356 0.213833 0.577917 11.00000 0.04844 0.03103 = 0.03071 0.01162 0.01236 0.00977 AL1 4 -0.663276 0.166031 0.733816 11.00000 0.02623 0.02324 = 0.02376 0.00322 0.00464 0.00515 N1 3 -0.780830 0.203783 0.179273 11.00000 0.02088 0.01606 = 0.02420 0.00127 0.00204 0.00131 CL2 5 -0.604151 0.213450 0.852015 11.00000 0.04436 0.03759 = 0.03610 -0.00731 -0.00083 -0.00537 N2 3 -0.839486 0.038477 0.088092 11.00000 0.01774 0.01992 = 0.02048 -0.00128 -0.00121 0.00081 CL3 5 -0.653935 0.039038 0.734482 11.00000 0.02890 0.02342 = 0.03074 0.00456 0.00169 0.00074 N3 3 -0.808452 0.060202 0.342066 11.00000 0.02712 0.01807 = 0.01817 0.00471 0.00232 -0.00052 CL4 5 -0.750799 0.198358 0.772655 11.00000 0.03255 0.04870 = 0.04013 0.00855 0.01016 0.01710 N4 3 -0.720228 0.051439 0.173551 11.00000 0.01696 0.01838 = 0.02456 0.00071 -0.00317 0.00179 N5 3 -0.667312 0.018801 0.167237 11.00000 0.01778 0.02291 = 0.02576 -0.00328 -0.00313 0.00364 C11 1 -0.832384 0.241472 0.133001 11.00000 0.02460 0.01516 = 0.02323 0.00293 -0.00179 0.00097 C12 1 -0.874124 0.273604 0.202447 11.00000 0.02844 0.01905 = 0.02934 0.00322 0.00381 0.00113 AFIX 43 H12A 2 -0.869494 0.268871 0.278675 11.00000 -1.20000 AFIX 0 C13 1 -0.922921 0.312893 0.159837 11.00000 0.03323 0.02314 = 0.03714 0.00144 0.00313 0.00428 C14 1 -0.928938 0.318269 0.048125 11.00000 0.03273 0.02413 = 0.03837 0.00840 -0.00211 0.00788 AFIX 43 H14A 2 -0.962078 0.344711 0.019008 11.00000 -1.20000 AFIX 0 C15 1 -0.887717 0.285957 -0.022683 11.00000 0.03045 0.02597 = 0.02909 0.00824 -0.00244 0.00131 C16 1 -0.839234 0.247206 0.020682 11.00000 0.02584 0.01809 = 0.02466 0.00283 0.00030 -0.00128 AFIX 43 H16A 2 -0.810786 0.224645 -0.026173 11.00000 -1.20000 AFIX 0 C17 1 -0.726869 0.255897 0.186384 11.00000 0.02474 0.01707 = 0.02087 0.00231 -0.00148 -0.00371 C18 1 -0.685023 0.221681 0.270607 11.00000 0.03161 0.02645 = 0.02808 0.00542 -0.00811 -0.00616 AFIX 33 H18A 2 -0.673329 0.167691 0.249026 11.00000 -1.50000 H18B 2 -0.704473 0.219591 0.341263 11.00000 -1.50000 H18C 2 -0.650394 0.255788 0.275614 11.00000 -1.50000 AFIX 0 C19 1 -0.697012 0.257804 0.075832 11.00000 0.02607 0.02960 = 0.02242 0.00040 0.00242 -0.00871 AFIX 33 H19A 2 -0.723868 0.279987 0.021882 11.00000 -1.50000 H19B 2 -0.686016 0.203438 0.054732 11.00000 -1.50000 H19C 2 -0.661987 0.291212 0.079919 11.00000 -1.50000 AFIX 0 C21 1 -0.900190 0.031177 0.123823 11.00000 0.01917 0.02253 = 0.02243 -0.00315 -0.00088 -0.00167 C22 1 -0.938970 0.092939 0.101951 11.00000 0.02154 0.02700 = 0.02619 -0.00250 -0.00110 0.00197 AFIX 43 H22A 2 -0.925588 0.140439 0.068005 11.00000 -1.20000 AFIX 0 C23 1 -0.998064 0.084801 0.130276 11.00000 0.02295 0.03069 = 0.03053 -0.00362 -0.00135 0.00167 C24 1 -1.016666 0.014468 0.179182 11.00000 0.01842 0.03982 = 0.03222 -0.00299 0.00611 -0.00204 AFIX 43 H24A 2 -1.056747 0.008439 0.196918 11.00000 -1.20000 AFIX 0 C25 1 -0.978130 -0.047323 0.202836 11.00000 0.02685 0.02966 = 0.03061 -0.00032 0.00397 -0.00475 C26 1 -0.919527 -0.038370 0.175528 11.00000 0.02387 0.02353 = 0.02509 -0.00035 0.00134 0.00017 AFIX 43 H26A 2 -0.892551 -0.079664 0.192076 11.00000 -1.20000 AFIX 0 C27 1 -0.826806 -0.001905 -0.019104 11.00000 0.01969 0.01916 = 0.02211 -0.00230 -0.00006 -0.00093 C28 1 -0.763768 0.015469 -0.053081 11.00000 0.02262 0.02756 = 0.02434 -0.00379 0.00488 -0.00234 AFIX 33 H28A 2 -0.758165 0.073285 -0.059517 11.00000 -1.50000 H28B 2 -0.755853 -0.009941 -0.123087 11.00000 -1.50000 H28C 2 -0.736979 -0.005829 0.001636 11.00000 -1.50000 AFIX 0 C29 1 -0.834161 -0.092635 -0.008748 11.00000 0.03321 0.02192 = 0.03679 -0.00849 0.00943 -0.00251 AFIX 33 H29A 2 -0.807655 -0.112890 0.047161 11.00000 -1.50000 H29B 2 -0.825017 -0.118025 -0.078248 11.00000 -1.50000 H29C 2 -0.874509 -0.104947 0.011460 11.00000 -1.50000 AFIX 0 C31 1 -0.845153 0.119722 0.394808 11.00000 0.02995 0.02049 = 0.01918 0.00401 0.00413 0.00097 C32 1 -0.820055 0.183341 0.451897 11.00000 0.02705 0.02365 = 0.02243 0.00426 0.00133 -0.00043 AFIX 43 H32A 2 -0.778823 0.187253 0.457412 11.00000 -1.20000 AFIX 0 C33 1 -0.855358 0.241126 0.500817 11.00000 0.03309 0.02543 = 0.02194 0.00072 0.00350 -0.00100 C34 1 -0.916000 0.232766 0.493246 11.00000 0.03456 0.03286 = 0.02921 -0.00271 0.00961 0.00280 AFIX 43 H34A 2 -0.940327 0.271457 0.526808 11.00000 -1.20000 AFIX 0 C35 1 -0.941488 0.169828 0.438337 11.00000 0.02707 0.03867 = 0.02913 0.00083 0.00740 -0.00082 C36 1 -0.905205 0.113255 0.387415 11.00000 0.03002 0.02484 = 0.02268 -0.00039 0.00475 -0.00416 AFIX 43 H36A 2 -0.922048 0.070436 0.347790 11.00000 -1.20000 AFIX 0 C37 1 -0.781509 -0.002619 0.413907 11.00000 0.04752 0.02123 = 0.02358 0.00840 -0.00038 0.00674 C38 1 -0.822190 -0.019799 0.508505 11.00000 0.11681 0.05008 = 0.04982 0.03228 0.04143 0.04027 AFIX 33 H38A 2 -0.804539 -0.060185 0.555696 11.00000 -1.50000 H38B 2 -0.859557 -0.039649 0.480910 11.00000 -1.50000 H38C 2 -0.828672 0.029373 0.549833 11.00000 -1.50000 AFIX 0 C39 1 -0.772899 -0.078618 0.347678 11.00000 0.04708 0.02055 = 0.03502 0.00712 0.00346 0.00686 AFIX 33 H39A 2 -0.746519 -0.067676 0.286984 11.00000 -1.50000 H39B 2 -0.810641 -0.096757 0.319675 11.00000 -1.50000 H39C 2 -0.756007 -0.120245 0.393829 11.00000 -1.50000 AFIX 0 C51 1 -0.635470 0.036201 0.084322 11.00000 0.01724 0.01805 = 0.02783 0.00234 -0.00390 0.00091 H51A 2 -0.648438 0.067932 0.028921 11.00000 0.01842 C52 1 -0.577576 0.002529 0.069806 11.00000 0.01591 0.01803 = 0.02940 -0.00220 -0.00525 -0.00140 C53 1 -0.551857 -0.046555 0.148980 11.00000 0.02141 0.02570 = 0.02776 0.00357 -0.00377 -0.00030 AFIX 43 H53A 2 -0.572299 -0.058416 0.213977 11.00000 -1.20000 AFIX 0 C54 1 -0.496720 -0.077469 0.131848 11.00000 0.02305 0.02988 = 0.04268 0.00488 -0.00730 0.00600 AFIX 43 H54A 2 -0.479187 -0.110430 0.185366 11.00000 -1.20000 AFIX 0 C55 1 -0.466890 -0.060527 0.036751 11.00000 0.01942 0.03343 = 0.04128 -0.00501 -0.00139 0.00618 AFIX 43 H55A 2 -0.428908 -0.081691 0.025698 11.00000 -1.20000 AFIX 0 C56 1 -0.492065 -0.013107 -0.041900 11.00000 0.02060 0.03851 = 0.03295 -0.00315 0.00354 0.00059 AFIX 43 H56A 2 -0.471605 -0.002241 -0.107197 11.00000 -1.20000 AFIX 0 C57 1 -0.547588 0.018868 -0.025455 11.00000 0.02063 0.02822 = 0.02848 0.00342 -0.00453 0.00334 AFIX 43 H57A 2 -0.564848 0.051765 -0.079349 11.00000 -1.20000 AFIX 0 C110 1 -0.745371 0.339971 0.222132 11.00000 0.03378 0.02059 = 0.03617 -0.00434 -0.00293 -0.00332 AFIX 33 H11A 2 -0.771913 0.362763 0.168115 11.00000 -1.50000 H11B 2 -0.710767 0.373971 0.228786 11.00000 -1.50000 H11C 2 -0.765242 0.336842 0.292312 11.00000 -1.50000 AFIX 0 C131 1 -0.966755 0.350944 0.235249 11.00000 0.03661 0.04029 = 0.04612 -0.00230 0.00770 0.01732 AFIX 33 H13A 2 -0.955104 0.341325 0.310530 11.00000 -1.50000 H13B 2 -1.005352 0.327630 0.222456 11.00000 -1.50000 H13C 2 -0.968245 0.408563 0.221683 11.00000 -1.50000 AFIX 0 C151 1 -0.894955 0.294472 -0.143811 11.00000 0.03469 0.04201 = 0.03213 0.01031 -0.00815 0.00524 AFIX 33 H15A 2 -0.862179 0.268534 -0.180682 11.00000 -1.50000 H15B 2 -0.895833 0.351234 -0.163034 11.00000 -1.50000 H15C 2 -0.931550 0.269171 -0.166292 11.00000 -1.50000 AFIX 0 C210 1 -0.868192 0.031048 -0.105366 11.00000 0.03023 0.04692 = 0.02592 -0.00225 -0.00406 0.00527 AFIX 33 H21A 2 -0.863096 0.088994 -0.111058 11.00000 -1.50000 H21B 2 -0.908567 0.019095 -0.084943 11.00000 -1.50000 H21C 2 -0.859439 0.006174 -0.175381 11.00000 -1.50000 AFIX 0 C231 1 -1.040465 0.151885 0.105414 11.00000 0.02252 0.04138 = 0.05202 0.00195 0.00230 0.01066 AFIX 33 H23A 2 -1.079652 0.136650 0.129473 11.00000 -1.50000 H23B 2 -1.040924 0.161938 0.027189 11.00000 -1.50000 H23C 2 -1.028210 0.200404 0.143521 11.00000 -1.50000 AFIX 0 C251 1 -0.999473 -0.122907 0.255196 11.00000 0.03183 0.03792 = 0.04820 0.00806 0.01056 -0.00448 AFIX 33 H25A 2 -0.966626 -0.159576 0.265493 11.00000 -1.50000 H25B 2 -1.028784 -0.148091 0.208582 11.00000 -1.50000 H25C 2 -1.016924 -0.110333 0.325650 11.00000 -1.50000 AFIX 0 C310 1 -0.721657 0.025196 0.454163 11.00000 0.07717 0.03740 = 0.06094 -0.00012 -0.04093 0.01034 AFIX 33 H31A 2 -0.696198 0.035568 0.391946 11.00000 -1.50000 H31B 2 -0.704295 -0.016445 0.499684 11.00000 -1.50000 H31C 2 -0.726190 0.074258 0.496611 11.00000 -1.50000 AFIX 0 C331 1 -0.828593 0.312084 0.557330 11.00000 0.04157 0.02209 = 0.03264 -0.00566 0.00351 -0.00105 AFIX 33 H33A 2 -0.859610 0.346475 0.585746 11.00000 -1.50000 H33B 2 -0.804767 0.342317 0.505721 11.00000 -1.50000 H33C 2 -0.804014 0.293561 0.617239 11.00000 -1.50000 AFIX 0 C351 1 -1.006804 0.161413 0.431720 11.00000 0.02975 0.05447 = 0.04255 -0.00823 0.00843 0.00084 AFIX 33 H35A 2 -1.025322 0.205697 0.470589 11.00000 -1.50000 H35B 2 -1.018616 0.110685 0.464661 11.00000 -1.50000 H35C 2 -1.018969 0.162383 0.355604 11.00000 -1.50000 HKLF 4 box 0.000 Black background White finish 0.70 0.30 0.08 0.01 ellipsoids 0.50 axislines 0.02 Black cutout Grey20 molcomp 2.02 view 73.9 -35.7 100.7 origin 0.23 0.09 0.19 bond AL CL 0.050 2.033 2.233 Red bond MO N 0.050 1.632 1.832 Copper bond MO N 0.050 1.632 1.832 Copper bond MO N 0.050 1.838 2.038 Copper bond N N 0.050 1.233 1.433 Copper bond N C 0.050 1.357 1.557 Copper bond N C 0.050 1.190 1.390 Copper bond N C 0.050 1.190 1.390 Copper bond C C 0.050 1.300 1.600 Copper pack 0.20 0.25 0.05 0.30 0.15 0.30 ellipcolor MO 1 Magenta ellipcolor CL 1 Green ellipcolor AL 1 White ellipcolor N 1 Blue ellipcolor CL 2 Green ellipcolor N 2 Blue ellipcolor CL 3 Green ellipcolor N 3 Blue ellipcolor CL 4 Green ellipcolor N 4 Blue ellipcolor N 5 Blue ellipcolor C 11 Flesh ellipcolor C 12 Flesh ellipcolor C 13 Flesh ellipcolor C 14 Flesh ellipcolor C 15 Flesh ellipcolor C 16 Flesh ellipcolor C 17 Flesh ellipcolor C 18 Flesh ellipcolor C 19 Flesh ellipcolor C 21 Flesh ellipcolor C 22 Flesh ellipcolor C 23 Flesh ellipcolor C 24 Flesh 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4.439308500 8.034835000 15.29544935 0.6178795208E-02 4.932565000 8.034835000 15.29544935 0.5983929252E-02 5.425821500 8.034835000 15.29544935 0.6178795208E-02 5.919078000 8.034835000 15.29544935 0.6799732526E-02 6.412334500 8.034835000 15.29544935 0.7987822608E-02 6.905591000 8.034835000 15.29544935 0.1005906622E-01 7.398847500 8.034835000 15.29544935 0.1361169280E-01 7.892104000 8.034835000 15.29544935 0.1924120488E-01 8.385360500 8.034835000 15.29544935 0.2739249634E-01 8.878617000 8.034835000 15.29544935 0.3855707794E-01 9.371873500 8.034835000 15.29544935 0.5038653861E-01 .0000000000 8.838318500 15.29544935 0.9900370171E-01 .4932565000 8.838318500 15.29544935 0.8422936156E-01 .9865130000 8.838318500 15.29544935 0.5636421549E-01 1.479769500 8.838318500 15.29544935 0.3491346287E-01 1.973026000 8.838318500 15.29544935 0.2217089007E-01 2.466282500 8.838318500 15.29544935 0.1532698285E-01 2.959539000 8.838318500 15.29544935 0.1104362221E-01 3.452795500 8.838318500 15.29544935 0.8787936656E-02 3.946052000 8.838318500 15.29544935 0.7716107571E-02 4.439308500 8.838318500 15.29544935 0.7285160005E-02 4.932565000 8.838318500 15.29544935 0.7177897663E-02 5.425821500 8.838318500 15.29544935 0.7285160005E-02 5.919078000 8.838318500 15.29544935 0.7716107571E-02 6.412334500 8.838318500 15.29544935 0.8787936656E-02 6.905591000 8.838318500 15.29544935 0.1104362221E-01 7.398847500 8.838318500 15.29544935 0.1532698285E-01 7.892104000 8.838318500 15.29544935 0.2217089007E-01 8.385360500 8.838318500 15.29544935 0.3491346287E-01 8.878617000 8.838318500 15.29544935 0.5636421549E-01 9.371873500 8.838318500 15.29544935 0.8422936156E-01 .0000000000 9.641802000 15.29544935 0.8574853474E-01 .4932565000 9.641802000 15.29544935 0.7363247050E-01 .9865130000 9.641802000 15.29544935 0.5046304935E-01 1.479769500 9.641802000 15.29544935 0.3211228221E-01 1.973026000 9.641802000 15.29544935 0.2114605103E-01 2.466282500 9.641802000 15.29544935 0.1532647530E-01 2.959539000 9.641802000 15.29544935 0.1233846994E-01 3.452795500 9.641802000 15.29544935 0.1198031278E-01 3.946052000 9.641802000 15.29544935 0.1338969413E-01 4.439308500 9.641802000 15.29544935 0.1523827782E-01 4.932565000 9.641802000 15.29544935 0.1607174812E-01 5.425821500 9.641802000 15.29544935 0.1523827782E-01 5.919078000 9.641802000 15.29544935 0.1338969413E-01 6.412334500 9.641802000 15.29544935 0.1198031278E-01 6.905591000 9.641802000 15.29544935 0.1233846994E-01 7.398847500 9.641802000 15.29544935 0.1532647530E-01 7.892104000 9.641802000 15.29544935 0.2114605103E-01 8.385360500 9.641802000 15.29544935 0.3211228221E-01 8.878617000 9.641802000 15.29544935 0.5046304935E-01 9.371873500 9.641802000 15.29544935 0.7363247050E-01 .0000000000 10.44528550 15.29544935 0.4049552525E-01 .4932565000 10.44528550 15.29544935 0.3709400317E-01 .9865130000 10.44528550 15.29544935 0.2967427103E-01 1.479769500 10.44528550 15.29544935 0.2213825918E-01 1.973026000 10.44528550 15.29544935 0.1736508503E-01 2.466282500 10.44528550 15.29544935 0.1505996939E-01 2.959539000 10.44528550 15.29544935 0.1689940571E-01 3.452795500 10.44528550 15.29544935 0.2389684080E-01 3.946052000 10.44528550 15.29544935 0.3639891867E-01 4.439308500 10.44528550 15.29544935 0.4971489515E-01 4.932565000 10.44528550 15.29544935 0.5569777878E-01 5.425821500 10.44528550 15.29544935 0.4971489515E-01 5.919078000 10.44528550 15.29544935 0.3639891867E-01 6.412334500 10.44528550 15.29544935 0.2389684080E-01 6.905591000 10.44528550 15.29544935 0.1689940571E-01 7.398847500 10.44528550 15.29544935 0.1505996939E-01 7.892104000 10.44528550 15.29544935 0.1736508503E-01 8.385360500 10.44528550 15.29544935 0.2213825918E-01 8.878617000 10.44528550 15.29544935 0.2967427103E-01 9.371873500 10.44528550 15.29544935 0.3709400317E-01 .0000000000 11.24876900 15.29544935 0.2179913686E-01 .4932565000 11.24876900 15.29544935 0.2088382341E-01 .9865130000 11.24876900 15.29544935 0.1853357894E-01 1.479769500 11.24876900 15.29544935 0.1581962861E-01 1.973026000 11.24876900 15.29544935 0.1433201742E-01 2.466282500 11.24876900 15.29544935 0.1646858951E-01 2.959539000 11.24876900 15.29544935 0.2611757438E-01 3.452795500 11.24876900 15.29544935 0.4935492692E-01 3.946052000 11.24876900 15.29544935 0.8875373726E-01 4.439308500 11.24876900 15.29544935 .1303178347 4.932565000 11.24876900 15.29544935 .1487449827 5.425821500 11.24876900 15.29544935 .1303178347 5.919078000 11.24876900 15.29544935 0.8875373726E-01 6.412334500 11.24876900 15.29544935 0.4935492692E-01 6.905591000 11.24876900 15.29544935 0.2611757438E-01 7.398847500 11.24876900 15.29544935 0.1646858951E-01 7.892104000 11.24876900 15.29544935 0.1433201742E-01 8.385360500 11.24876900 15.29544935 0.1581962861E-01 8.878617000 11.24876900 15.29544935 0.1853357894E-01 9.371873500 11.24876900 15.29544935 0.2088382341E-01 .0000000000 12.05225250 15.29544935 0.1738733258E-01 .4932565000 12.05225250 15.29544935 0.1675557756E-01 .9865130000 12.05225250 15.29544935 0.1520420016E-01 1.479769500 12.05225250 15.29544935 0.1362130982E-01 1.973026000 12.05225250 15.29544935 0.1348832732E-01 2.466282500 12.05225250 15.29544935 0.1766937898E-01 2.959539000 12.05225250 15.29544935 0.3197476379E-01 3.452795500 12.05225250 15.29544935 0.6616407358E-01 3.946052000 12.05225250 15.29544935 .1232619246 4.439308500 12.05225250 15.29544935 .1839877631 4.932565000 12.05225250 15.29544935 .2116155751 5.425821500 12.05225250 15.29544935 .1839877631 5.919078000 12.05225250 15.29544935 .1232619246 6.412334500 12.05225250 15.29544935 0.6616407358E-01 6.905591000 12.05225250 15.29544935 0.3197476379E-01 7.398847500 12.05225250 15.29544935 0.1766937898E-01 7.892104000 12.05225250 15.29544935 0.1348832732E-01 8.385360500 12.05225250 15.29544935 0.1362130982E-01 8.878617000 12.05225250 15.29544935 0.1520420016E-01 9.371873500 12.05225250 15.29544935 0.1675557756E-01 .0000000000 12.85573600 15.29544935 0.2179913686E-01 .4932565000 12.85573600 15.29544935 0.2088382341E-01 .9865130000 12.85573600 15.29544935 0.1853357894E-01 1.479769500 12.85573600 15.29544935 0.1581962861E-01 1.973026000 12.85573600 15.29544935 0.1433201742E-01 2.466282500 12.85573600 15.29544935 0.1646858951E-01 2.959539000 12.85573600 15.29544935 0.2611757438E-01 3.452795500 12.85573600 15.29544935 0.4935492692E-01 3.946052000 12.85573600 15.29544935 0.8875373726E-01 4.439308500 12.85573600 15.29544935 .1303178347 4.932565000 12.85573600 15.29544935 .1487449827 5.425821500 12.85573600 15.29544935 .1303178347 5.919078000 12.85573600 15.29544935 0.8875373726E-01 6.412334500 12.85573600 15.29544935 0.4935492692E-01 6.905591000 12.85573600 15.29544935 0.2611757438E-01 7.398847500 12.85573600 15.29544935 0.1646858951E-01 7.892104000 12.85573600 15.29544935 0.1433201742E-01 8.385360500 12.85573600 15.29544935 0.1581962861E-01 8.878617000 12.85573600 15.29544935 0.1853357894E-01 9.371873500 12.85573600 15.29544935 0.2088382341E-01 .0000000000 13.65921950 15.29544935 0.4049552525E-01 .4932565000 13.65921950 15.29544935 0.3709400317E-01 .9865130000 13.65921950 15.29544935 0.2967427103E-01 1.479769500 13.65921950 15.29544935 0.2213825918E-01 1.973026000 13.65921950 15.29544935 0.1736508503E-01 2.466282500 13.65921950 15.29544935 0.1505996939E-01 2.959539000 13.65921950 15.29544935 0.1689940571E-01 3.452795500 13.65921950 15.29544935 0.2389684080E-01 3.946052000 13.65921950 15.29544935 0.3639891867E-01 4.439308500 13.65921950 15.29544935 0.4971489515E-01 4.932565000 13.65921950 15.29544935 0.5569777878E-01 5.425821500 13.65921950 15.29544935 0.4971489515E-01 5.919078000 13.65921950 15.29544935 0.3639891867E-01 6.412334500 13.65921950 15.29544935 0.2389684080E-01 6.905591000 13.65921950 15.29544935 0.1689940571E-01 7.398847500 13.65921950 15.29544935 0.1505996939E-01 7.892104000 13.65921950 15.29544935 0.1736508503E-01 8.385360500 13.65921950 15.29544935 0.2213825918E-01 8.878617000 13.65921950 15.29544935 0.2967427103E-01 9.371873500 13.65921950 15.29544935 0.3709400317E-01 .0000000000 14.46270300 15.29544935 0.8574853474E-01 .4932565000 14.46270300 15.29544935 0.7363247050E-01 .9865130000 14.46270300 15.29544935 0.5046304935E-01 1.479769500 14.46270300 15.29544935 0.3211228221E-01 1.973026000 14.46270300 15.29544935 0.2114605103E-01 2.466282500 14.46270300 15.29544935 0.1532647530E-01 2.959539000 14.46270300 15.29544935 0.1233846994E-01 3.452795500 14.46270300 15.29544935 0.1198031278E-01 3.946052000 14.46270300 15.29544935 0.1338969413E-01 4.439308500 14.46270300 15.29544935 0.1523827782E-01 4.932565000 14.46270300 15.29544935 0.1607174812E-01 5.425821500 14.46270300 15.29544935 0.1523827782E-01 5.919078000 14.46270300 15.29544935 0.1338969413E-01 6.412334500 14.46270300 15.29544935 0.1198031278E-01 6.905591000 14.46270300 15.29544935 0.1233846994E-01 7.398847500 14.46270300 15.29544935 0.1532647530E-01 7.892104000 14.46270300 15.29544935 0.2114605103E-01 8.385360500 14.46270300 15.29544935 0.3211228221E-01 8.878617000 14.46270300 15.29544935 0.5046304935E-01 9.371873500 14.46270300 15.29544935 0.7363247050E-01 .0000000000 15.26618650 15.29544935 0.9900370171E-01 .4932565000 15.26618650 15.29544935 0.8422936156E-01 .9865130000 15.26618650 15.29544935 0.5636421549E-01 1.479769500 15.26618650 15.29544935 0.3491346287E-01 1.973026000 15.26618650 15.29544935 0.2217089007E-01 2.466282500 15.26618650 15.29544935 0.1532698285E-01 2.959539000 15.26618650 15.29544935 0.1104362221E-01 3.452795500 15.26618650 15.29544935 0.8787936656E-02 3.946052000 15.26618650 15.29544935 0.7716107571E-02 4.439308500 15.26618650 15.29544935 0.7285160005E-02 4.932565000 15.26618650 15.29544935 0.7177897663E-02 5.425821500 15.26618650 15.29544935 0.7285160005E-02 5.919078000 15.26618650 15.29544935 0.7716107571E-02 6.412334500 15.26618650 15.29544935 0.8787936656E-02 6.905591000 15.26618650 15.29544935 0.1104362221E-01 7.398847500 15.26618650 15.29544935 0.1532698285E-01 7.892104000 15.26618650 15.29544935 0.2217089007E-01 8.385360500 15.26618650 15.29544935 0.3491346287E-01 8.878617000 15.26618650 15.29544935 0.5636421549E-01 9.371873500 15.26618650 15.29544935 0.8422936156E-01 DRAWxtl/examples/sigi.ins0000644000076400001440000000635111234413433015027 0ustar fingerusersTITL SIGI in P-1 CELL 0.71073 6.652 7.758 8.147 73.09 75.99 68.40 ZERR 2 .002 .002 .002 .03 .03 .03 SFAC C H N O UNIT 14 22 2 6 ! no LATT and SYMM needed for space group P-1 L.S. 4 EXTI 0.001 ! refine an isotropic extinction parameter WGHT .060 0.15 ! (suggested by program in last job); WGHT OMIT 2 8 0 ! and OMIT are also based on previous output BOND $H ! include H in bond lengths / angles table CONF ! all torsion angles except involving hydrogen FMAP 2 ! Fo-Fc Fourier PLAN -20 ! printer plots and full analysis of peak list HFIX 147 31 O2 ! initial location of -OH and -CH3 hydrogens from HFIX 137 31 C10 ! circular Fourier, then refine torsion, U(H)=fv(3) HFIX 93 21 N6 ! -NH2 in plane, xyz ride on N, U(H)=fv(2) HFIX 23 21 C5 C11 ! two -CH2- groups, xyz ride on C, U(H)=fv(2) HFIX 13 21 C7 ! tertiary CH, xyz ride on C, U(H)=fv(2) EQIV $1 X-1, Y, Z ! define symmetry operation and tabulate H-bond RTAB H..O H2 O1_$1 ! distance and angle to symmetry equivalent of O1 RTAB XHY O2 H2 O1_$1 ! 'H..O' and 'XHY' are table headings RTAB H..O H6A O1 ! include intramolecular H-bond in tables RTAB XHY N6 H6A O1 EQIV $2 X+1, Y, Z-1 ! include a further intermolecular H-bond in the RTAB H..O H6B O2_$2 ! same tables; involves symmetry equivalent of O2 RTAB XHY N6 H6B O2_$2 ! l.s. planes through 5-ring and through MPLA 5 C7 C11 C8 C4 O3 O1 N6 C9 C10 ! CNC=CCC moiety, then find deviations MPLA 6 C10 N6 C9 C8 C11 C4 O1 O3 C7 ! of last 4 and 3 named atoms resp. too FVAR 1 .06 .07 ! overall scale and free variables for U(H) REM name sfac# x y z sof(+10 to fix it) U11 U22 U33 U23 U13 U12 follow O1 4 0.30280 0.17175 0.68006 11.00000 0.02309 0.04802 = 0.02540 -0.00301 -0.00597 -0.01547 O2 4 -0.56871 0.23631 0.96089 11.00000 0.02632 0.04923 = 0.02191 -0.00958 0.00050 -0.02065 O3 4 -0.02274 0.28312 0.83591 11.00000 0.02678 0.04990 = 0.01752 -0.00941 -0.00047 -0.02109 C4 1 0.10358 0.23458 0.68664 11.00000 0.02228 0.02952 = 0.01954 -0.00265 -0.00173 -0.01474 C5 1 -0.33881 0.18268 0.94464 11.00000 0.02618 0.03480 = 0.01926 -0.00311 -0.00414 -0.01624 N6 3 0.26405 0.17085 0.33925 11.00000 0.03003 0.04232 = 0.02620 -0.01312 0.00048 -0.01086 C7 1 -0.25299 0.33872 0.82228 11.00000 0.02437 0.03111 = 0.01918 -0.00828 -0.00051 -0.01299 C8 1 -0.03073 0.27219 0.55976 11.00000 0.02166 0.02647 = 0.01918 -0.00365 -0.00321 -0.01184 C9 1 0.05119 0.24371 0.39501 11.00000 0.02616 0.02399 = 0.02250 -0.00536 -0.00311 -0.01185 C10 1 -0.10011 0.29447 0.26687 11.00000 0.03877 0.04903 = 0.02076 -0.01022 -0.00611 -0.01800 C11 1 -0.26553 0.36133 0.63125 11.00000 0.02313 0.03520 = 0.01862 -0.00372 -0.00330 -0.01185 HKLF 4 ! read intensity data from 'sigi.hkl'; terminates '.ins' file DRAWxtl/examples/sigi.str0000644000076400001440000000770711234413433015054 0ustar fingeruserstitl imported inline shelx TITL SIGI in P-1 CELL 0.71073 6.652 7.758 8.147 73.09 75.99 68.40 ZERR 2 .002 .002 .002 .03 .03 .03 SFAC C H N O UNIT 14 22 2 6 ! no LATT and SYMM needed for space group P-1 L.S. 4 EXTI 0.001 ! refine an isotropic extinction parameter WGHT .060 0.15 ! (suggested by program in last job); WGHT OMIT 2 8 0 ! and OMIT are also based on previous output BOND $H ! include H in bond lengths / angles table CONF ! all torsion angles except involving hydrogen FMAP 2 ! Fo-Fc Fourier PLAN -20 ! printer plots and full analysis of peak list HFIX 147 31 O2 ! initial location of -OH and -CH3 hydrogens from HFIX 137 31 C10 ! circular Fourier, then refine torsion, U(H)=fv(3) HFIX 93 21 N6 ! -NH2 in plane, xyz ride on N, U(H)=fv(2) HFIX 23 21 C5 C11 ! two -CH2- groups, xyz ride on C, U(H)=fv(2) HFIX 13 21 C7 ! tertiary CH, xyz ride on C, U(H)=fv(2) EQIV $1 X-1, Y, Z ! define symmetry operation and tabulate H-bond RTAB H..O H2 O1_$1 ! distance and angle to symmetry equivalent of O1 RTAB XHY O2 H2 O1_$1 ! 'H..O' and 'XHY' are table headings RTAB H..O H6A O1 ! include intramolecular H-bond in tables RTAB XHY N6 H6A O1 EQIV $2 X+1, Y, Z-1 ! include a further intermolecular H-bond in the RTAB H..O H6B O2_$2 ! same tables; involves symmetry equivalent of O2 RTAB XHY N6 H6B O2_$2 ! l.s. planes through 5-ring and through MPLA 5 C7 C11 C8 C4 O3 O1 N6 C9 C10 ! CNC=CCC moiety, then find deviations MPLA 6 C10 N6 C9 C8 C11 C4 O1 O3 C7 ! of last 4 and 3 named atoms resp. too FVAR 1 .06 .07 ! overall scale and free variables for U(H) REM name sfac# x y z sof(+10 to fix it) U11 U22 U33 U23 U13 U12 follow O1 4 0.30280 0.17175 0.68006 11.00000 0.02309 0.04802 = 0.02540 -0.00301 -0.00597 -0.01547 O2 4 -0.56871 0.23631 0.96089 11.00000 0.02632 0.04923 = 0.02191 -0.00958 0.00050 -0.02065 O3 4 -0.02274 0.28312 0.83591 11.00000 0.02678 0.04990 = 0.01752 -0.00941 -0.00047 -0.02109 C4 1 0.10358 0.23458 0.68664 11.00000 0.02228 0.02952 = 0.01954 -0.00265 -0.00173 -0.01474 C5 1 -0.33881 0.18268 0.94464 11.00000 0.02618 0.03480 = 0.01926 -0.00311 -0.00414 -0.01624 N6 3 0.26405 0.17085 0.33925 11.00000 0.03003 0.04232 = 0.02620 -0.01312 0.00048 -0.01086 C7 1 -0.25299 0.33872 0.82228 11.00000 0.02437 0.03111 = 0.01918 -0.00828 -0.00051 -0.01299 C8 1 -0.03073 0.27219 0.55976 11.00000 0.02166 0.02647 = 0.01918 -0.00365 -0.00321 -0.01184 C9 1 0.05119 0.24371 0.39501 11.00000 0.02616 0.02399 = 0.02250 -0.00536 -0.00311 -0.01185 C10 1 -0.10011 0.29447 0.26687 11.00000 0.03877 0.04903 = 0.02076 -0.01022 -0.00611 -0.01800 C11 1 -0.26553 0.36133 0.63125 11.00000 0.02313 0.03520 = 0.01862 -0.00372 -0.00330 -0.01185 HKLF 4 ! read intensity data from 'sigi.hkl'; terminates '.ins' file box 0.000 Black background White axislines 0.02 White finish 0.70 0.30 0.08 0.01 molcomp 2.00 view -74.1 26.4 34.4 origin 0.88 0.30 -0.31 bond C N 0.100 1.234 1.434 Red bond C O 0.100 1.126 1.600 Red bond C C 0.100 1.270 1.600 Red sphere O 0.400 Green sphere C 0.300 Red sphere N 0.300 Blue labeltext 1.359 0.118 -0.386 O1 labeltext 1.329 0.121 -0.716 N6 labeltext 0.957 0.250 -0.787 C10 labeltext 0.965 0.312 -0.083 O3 labeltext 0.398 0.277 0.044 O2 labeltext 0.635 0.215 0.012 C5 labeltext 0.610 0.404 -0.443 C11 labeltext 1.028 0.234 -0.469 C8 labeltext 1.089 0.260 -0.250 C4 labeltext 0.830 0.365 -0.581 C9 labeltext 0.767 0.308 -0.249 C7 labelscale 0.9 pack -0.05 0.80 -0.05 0.75 -0.05 0.05 end DRAWxtl/examples/stish2.str0000644000076400001440000000074611234413433015331 0ustar fingeruserstitl Stishovite cell 4.1803 4.1803 2.6580 spgp P 42/m n m atom Si 1 0 0 0 atom O 1 .3174 .3174 .0 edges 0.04 Black vrml97 axislines 0.02 Gray20 box 0.020 Black background White finish 0.70 0.30 0.08 0.01 labelscale 0.900 view 11.4 -7.6 -3.9 vectors -7.953 -8.446 -3.340 sphere O 0.200 Green polysz Si 2.000 Red labeltext 0.335 0.000 0.000 a labeltext -0.028 0.335 0.029 b labeltext -0.076 -0.097 0.557 c pack -0.90 1.85 -0.90 1.95 -0.90 2.00 end DRAWxtl/examples/stish.str0000644000076400001440000000140711234413433015242 0ustar fingeruserstitl Stishovite cell 4.1803 4.1803 2.6580 spgp P 42/m n m atom Si 1 0 0 0 atom O 1 .3174 .3174 .0 edges 0.04 Black rem view -45 45 0 vrml97 axislines 0.02 Gray20 box 0.020 Green background White sphere O 0.300 Yellow polysz Si 2.000 Maroon labeltext 0.335 0.000 0.000 a labeltext 0.000 0.335 0.000 b labeltext 0.000 0.000 0.527 c vectors -5.294 -6.152 -4.788 pack -0.10 1.00 -0.10 1.10 -0.10 1.10 frame spgp P 42/m n m atom Si 1 0 0 0 atom Ox 1 .3174 .3174 .0 Sphere Ox 0.5 Green finish 0.70 0.30 0.08 0.01 bond Si Ox 0.100 1.600 2.000 DimGray sphere Si 0.300 Maroon sphere Ox 0.300 Yellow pack 1.00 2.10 -0.10 1.10 -0.10 1.10 noshadow view 10.9 21.4 0.3 phong 0.50 30.00 origin 1.00 0.50 0.50 end DRAWxtl/examples/vasp_test.str0000644000076400001440000000103511234413433016115 0ustar fingeruserstitl VASP Test spgp P 1 cell 2.611 3.716 2.541 edges 0.02 Black axislines 0.02 White box 0.020 Black background White finish 0.00 0.00 0.00 0.00 labelscale 0.900 view 136.1 51.1 139.7 labeltext -0.156 -0.055 -0.180 o labeltext 1.185 -0.096 -0.081 a labeltext -0.000 0.940 -0.187 b labeltext 0.009 -0.085 1.100 c pack 0.00 1.00 0.00 1.00 0.00 1.00 mapcontour 0.750 mesh Red mapcontour 0.900 mesh Green mapcontour 0.600 solid Blue mapread vsp elfcar mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 end DRAWxtl/examples/xp24m.str0000644000076400001440000001063211234413433015062 0ustar fingeruserstitl imported inline shelx TITL xp24m in P2(1)/c CELL 0.71073 12.2505 4.8537 20.4518 90.000 98.181 90.000 ZERR 4.00 0.0001 0.0002 0.0007 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 56 48 16 4 OMIT 0 50 OMIT -4 0 20 OMIT -10 0 6 OMIT -1 0 2 OMIT -2 2 4 OMIT -2 0 4 L.S. 4 BOND FMAP 2 PLAN 20 ACTA WGHT 0.040900 4.446800 EXTI 0.011057 FVAR 0.32666 O1 4 0.27436 0.02403 0.17393 11.00000 0.04974 0.03406 = 0.03556 0.00229 0.00157 0.00364 C2 1 0.20295 0.18287 0.13210 11.00000 0.04104 0.03210 = 0.04360 -0.00662 0.00315 -0.00088 N3 3 0.10137 0.12463 0.13438 11.00000 0.05530 0.04179 = 0.04861 0.00827 0.00234 -0.00024 N4 3 0.10119 -0.08752 0.18198 11.00000 0.05033 0.03555 = 0.04646 0.01031 0.00355 -0.00005 C5 1 0.20337 -0.13770 0.20320 11.00000 0.05237 0.03117 = 0.02755 -0.00281 0.01212 -0.00774 C6 1 0.24752 -0.34355 0.25265 11.00000 0.05002 0.02606 = 0.02369 -0.00125 0.00314 0.00592 C7 1 0.36140 -0.38072 0.27115 11.00000 0.05184 0.03995 = 0.03919 0.00111 0.00460 0.00535 H7 2 0.41944 -0.25892 0.24579 11.00000 0.06462 C8 1 0.39609 -0.58278 0.31736 11.00000 0.05194 0.05138 = 0.04332 -0.00528 0.00330 0.00736 H8 2 0.48146 -0.60626 0.32626 11.00000 0.05165 C9 1 0.32203 -0.74211 0.34544 11.00000 0.06846 0.02962 = 0.02850 -0.00060 -0.00174 0.00925 H9 2 0.33842 -0.87470 0.37648 11.00000 0.04213 C10 1 0.20740 -0.70750 0.32810 11.00000 0.05704 0.02207 = 0.03018 -0.00529 0.00521 0.00773 C11 1 0.17254 -0.50316 0.28090 11.00000 0.04963 0.03653 = 0.02689 -0.00509 0.00879 0.00125 H11 2 0.08938 -0.47124 0.26573 11.00000 0.04890 C12 1 0.24726 0.38856 0.08952 11.00000 0.05605 0.03327 = 0.03075 -0.01154 0.00110 -0.00087 C13 1 0.35780 0.43351 0.08981 11.00000 0.05222 0.04837 = 0.04430 -0.00078 0.00070 0.00365 H13 2 0.40589 0.34332 0.11821 11.00000 0.01134 C14 1 0.39342 0.62925 0.04853 11.00000 0.06969 0.05177 = 0.04449 -0.00002 0.01395 -0.01364 H14 2 0.47099 0.65999 0.05194 11.00000 0.06968 C15 1 0.31727 0.77975 0.00660 11.00000 0.07643 0.04630 = 0.03723 -0.00370 0.00192 -0.02273 H15 2 0.35461 0.90495 -0.02126 11.00000 0.06755 C16 1 0.20522 0.74099 0.00555 11.00000 0.07357 0.02936 = 0.02754 0.00348 -0.00860 -0.01335 C17 1 0.17110 0.54302 0.04729 11.00000 0.05906 0.03044 = 0.04003 -0.00174 -0.00147 -0.01076 H17 2 0.09559 0.52002 0.04505 11.00000 0.03501 N18 3 0.13178 -0.85524 0.35747 11.00000 0.06105 0.03323 = 0.04433 0.01605 0.01306 0.00469 H18B 2 0.05046 -0.83339 0.34495 11.00000 0.06480 H18A 2 0.15007 -1.02859 0.37637 11.00000 0.06265 N19 3 0.12776 0.88726 -0.03674 11.00000 0.10443 0.05597 = 0.06209 0.03180 -0.01871 -0.03228 H19B 2 0.05138 0.86376 -0.04162 11.00000 0.11638 H19A 2 0.15755 1.00649 -0.05962 11.00000 0.03483 HKLF 4 box 0.015 Black background White spher H 0.2 Green molcomp 2.00 ellipsoids 0.50 axislines 0.00 White finish 0.00 0.00 0.00 0.00 vrml97 orthographic bestplane 5 O1 C2 N3 N4 C5 3.5 2.5 Scarlet filter 1.0 bestplane 6 C6 C7 C8 C9 C10 C11 3. 3. HuntersGreen bestplane 6 C12 C13 C14 C15 C16 C17 3. 3. MediumForestGreen bond C C 0.100 0.900 1.500 Gray40 bond C N 0.100 0.900 1.500 Gray40 bond C H 0.100 0.200 1.500 Gray40 bond C O 0.100 0.800 1.500 Gray40 bond C N 0.100 0.800 1.500 Gray40 bond N N 0.100 0.800 1.500 Gray40 bond HA N 0.100 0.758 0.958 Gray40 bond HB N 0.100 0.834 1.034 Gray40 dash HA N 0.050 1.500 2.900 HuntersGreen dash HB N 0.050 2.000 2.743 HuntersGreen sphere H 0.200 Gray80 sphere O 0.300 Scarlet sphere N 0.300 NavyBlue sphere C 0.300 Gray40 sphere HB 0.150 Red sphere HA 0.150 Red labeltext -0.041 -0.103 -0.024 o labeltext 1.041 0.000 0.000 a labeltext 0.000 1.103 0.000 b labeltext 0.000 0.000 1.024 c pack -0.05 0.80 0.05 0.65 0.10 0.95 view 61.5 16.0 65.4 end DRAWxtl/source/DRAWxtl55/COPYING0000644000076400001440000004437511234413332015543 0ustar fingerusers NOTE! This copyright does *not* cover user programs that use DRAWxtl as a helper program - this is merely considered normal use of the program, and does *not* fall under the heading of "derived work". Also note that the GPL below is copyrighted by the Free Software Foundation, but the instance of code that it refers to (the DRAWxtl program) is copyrighted by me, Martin Kroeker, and Brian Toby. Also note that the only valid version of the GPL as far as this program is concerned is _this_ particular version of the license (ie v2, not v2.2 or v3.x or whatever), unless explicitly otherwise stated. Larry Finger ---------------------------------------- GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. (Some other Free Software Foundation software is covered by the GNU Library General Public License instead.) You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for this service if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs; and that you know you can do these things. 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If the software is modified by someone else and passed on, we want its recipients to know that what they have is not the original, so that any problems introduced by others will not reflect on the original authors' reputations. Finally, any free program is threatened constantly by software patents. We wish to avoid the danger that redistributors of a free program will individually obtain patent licenses, in effect making the program proprietary. To prevent this, we have made it clear that any patent must be licensed for everyone's free use or not licensed at all. The precise terms and conditions for copying, distribution and modification follow. GNU GENERAL PUBLIC LICENSE TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION 0. This License applies to any program or other work which contains a notice placed by the copyright holder saying it may be distributed under the terms of this General Public License. The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 1. You may copy and distribute verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice and disclaimer of warranty; keep intact all the notices that refer to this License and to the absence of any warranty; and give any other recipients of the Program a copy of this License along with the Program. You may charge a fee for the physical act of transferring a copy, and you may at your option offer warranty protection in exchange for a fee. 2. 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If the distribution and/or use of the Program is restricted in certain countries either by patents or by copyrighted interfaces, the original copyright holder who places the Program under this License may add an explicit geographical distribution limitation excluding those countries, so that distribution is permitted only in or among countries not thus excluded. In such case, this License incorporates the limitation as if written in the body of this License. 9. The Free Software Foundation may publish revised and/or new versions of the General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies a version number of this License which applies to it and "any later version", you have the option of following the terms and conditions either of that version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of this License, you may choose any version ever published by the Free Software Foundation. 10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. NO WARRANTY 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) 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 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, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Library General Public License instead of this License. DRAWxtl/source/DRAWxtl55/COPYING.GL2PS0000644000076400001440000000170011234413332016352 0ustar fingerusers GL2PS LICENSE Version 2, November 2003 Copyright (C) 2003, Christophe Geuzaine Permission to use, copy, and distribute this software and its documentation for any purpose with or without fee is hereby granted, provided that the copyright notice appear in all copies and that both that copyright notice and this permission notice appear in supporting documentation. Permission to modify and distribute modified versions of this software is granted, provided that: 1) the modifications are licensed under the same terms as this software; 2) you make available the source code of any modifications that you distribute, either on the same media as you distribute any executable or other form of this software, or via a mechanism generally accepted in the software development community for the electronic transfer of data. This software is provided "as is" without express or implied warranty. DRAWxtl/source/DRAWxtl55/COPYING.GL2GIF0000644000076400001440000000145011237430327016445 0ustar fingerusersThe GIF and PPM routines (Graphics/gl2gif.cpp) are based on code copyright (C) 1989, 1991, Jef Poskanzer. Permission to use, copy, modify, and distribute this software and its documentation for any purpose and without fee is hereby granted, provided that the above copyright notice appear in all copies and that both that copyright notice and this permission notice appear in supporting documentation. This software is provided "as is" without express or implied warranty. This particular implementation was taken from Gmsh, an automatic three-dimensional finite element mesh generator released under GPLv2 (plus exceptions for combining with certain FEM codes). Gmsh is copyright (C) 1997-2009 Christophe Geuzaine and Jean-Francois Remacle DRAWxtl/source/DRAWxtl55/CrystalView.cxx0000644000076400001440000030747611514352431017517 0ustar fingerusers// $Id: CrystalView.cxx 1103 2011-01-15 16:14:13Z martin $ // // CrystalView.cxx - main routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes many of the support routines for the GUI // // routines contained within this file: // // main - the entry point // AngleInRange - places angle in range -180 to 180 // Clear_Last_Omit_cb - callback routine to remove last entry in 'omit' item list // CrystalView::CrystalView constructor // CrystalView::draw - draw routine for CrystalView class // Destroy_Open_Windows - call the destructor for all open windows // Error_Box - display error box // Exit_cb - the callback routine from the "Exit" menu button pressed or when main window is closed // ImportDataFile_cb - Callback from Import External Format menu item // Include_Cutouts_cb - callback routine when 'Include Cutouts' check box is changed // Load_Bond_Data - get bond data from out file into array // LoadConfig - load configuration file // Max_Min_cb - callback routine to readout Max- and Min- sliders // Offset_cb - callback routine when Origin values are changed // pick_box - routine to pick the corners of the slab box overlay // process_hits - routine to process the omit list // Process_Inp - read the DRAWxtl input file // Restore_Working_Copy - restores working copy of str file from saved version // Rotation_cb - callback routine to readout rotation widgets // Save_Current_cb - Callback from Save Current menu button // Save_Working_Copy - Copies the working version of the str file into a "save" file // SelectDataFile_cb - Callback from Select Data File menu item // show_slab_ovl - overlay draw routine for the temporary slab outline // start_picking - routine to pick objects to be omitted from drawing // update_box - routine to process the GL hits from pick_box // Update_Str - routine to update the 'str' file from widget contents // WriteConfig - write updated configuration file // XYZ_Rot_to_Q - X, Y, Z rotations to quaternion // moveto_atom - routine to pick an atom and move the crosshair to it (UNUSED) // pick_label - routine to pick a labeltext and return its number #include #include #include #include #include #include #include "drawxtl.h" #include "DRAWxtlViewUI.h" #include "EditView.h" #include "Ellipsoids.h" #include "draw_gbl.h" extern int Block_CIF; extern int volatile w_width; extern volatile int w_height; extern int w_st_x; extern int w_st_y; #ifdef WIN32 #include #include #define AMBLEV 0.2f #define snprintf _snprintf #else #include #define _chdir chdir #if !defined(__APPLE__) #include # endif #define AMBLEV 0.2f #endif // function prototypes #include "DRAWxtl_proto.h" #ifdef WIN32 const char *flu_file_chooser (const char *, const char *, const char *); char Configure_file[] = { ".drawxtlrc" }; char foldersymbol = '\\'; #else char Configure_file[] = { "~/.drawxtlrc" }; char foldersymbol = '/'; #endif #ifdef FREEGLUT24 struct freeglut_compat { // ugly hack to access internal data structures of freeglut 2.4 int n0; int n1; GLboolean n2; int n3; int n4; GLboolean n5; unsigned int n6; GLboolean Initialised; }; extern freeglut_compat fgState; #endif int main (int argc, char **argv) { int i = 0; #if !defined (WIN32) && !defined (__APPLE__) #include "DRAWxtl.xpm" #endif LoadConfig (0); /* quick read to get saved size only */ drvui = new DRAWxtlViewUI; drvui->destroy = 0; drvui->max_frame = 0; drvui->origin1_flag = 0; drvui->Stereo = 0; drvui->cross_eyed = 1; drvui->stereo_base = 0.05f; drvui->atom_no = NULL; drvui->atom_so = NULL; drvui->orig_atom_no = NULL; drvui->table = NULL; drvui->msgbuffer = (char*) zalloc(sizeof(char)); drvui->vert_occ = NULL; drvui->label_scale = 1.0f; drvui->triple[0] = 0; drvui->labels_inited = 0; drvui->auto_ellipse = 0; drvui->nmag_alloc = 0; drvui->nsurf = 0; drvui->crystalDL = 0; drvui->voidmap = NULL; drvui->voidflag = 0; drvui->voiddata1 = NULL; drvui->voiddata2 = NULL; drvui->Cursor_posW = NULL; drvui->cur_reset = -1; init_dynamic_storage (); memset (drvui->saved_x_label, 0, 24 * sizeof (float)); memset (drvui->slab_con, 0, sizeof (drvui->slab_con)); offset[0] = offset[1] = offset[2] = 0.0f; drvui->glback[0] = drvui->glback[1] = drvui->glback[2] = 1.0f; vzero (drvui->Trans); Fl_Tooltip::font (FL_COURIER_BOLD); Fl_Tooltip::size (12); Fl_Tooltip::color (23); strcpy (drvui->Cur_File, ""); strcpy (drvui->Cur_Root, ""); drvui->Str_File_Changed = 0; strcpy (drvui->ProgramPath, argv[0]); Omit = new OmitParam; drvui->b_mat[0][0] = drvui->b_mat[1][1] = drvui->b_mat[2][2] = 1.; drvui->b_mat[0][1] = drvui->b_mat[1][0] = 0.; drvui->b_mat[0][2] = drvui->b_mat[2][0] = 0.; drvui->b_mat[1][2] = drvui->b_mat[2][1] = 0.; #ifdef WIN32 drvui->mainWindow->icon ((char *) LoadIcon (fl_display, MAKEINTRESOURCE (IDI_ICON1))); #else fl_open_display (); #if !defined(__APPLE__) XpmCreatePixmapFromData (fl_display, DefaultRootWindow (fl_display), drawxtl_xpm, &drvui->icon, &shapemask, NULL); drvui->mainWindow->icon ((char *) drvui->icon); #endif #endif Fl::args (argc, argv, i); #ifdef FREEGLUT24 fgState.Initialised = 1; // convince freeglut 2.4 that we did call glutInit() #endif LoadConfig (1); if (i < argc) { if (strcmp (argv[i], "-h") && strcmp (argv[i], "-?")) { strcpy (drvui->Cur_File, argv[i]); // input file specified on start line if (!strchr (drvui->Cur_File, foldersymbol)) { getcwd (drvui->Cur_Dir, 1023); } else { strcpy (drvui->Cur_Dir, drvui->Cur_File); char *end = strrchr (drvui->Cur_Dir, foldersymbol); end++; *end = '\0'; // path may be relative to the cwd, go there to obtain the absolute path chdir (drvui->Cur_Dir); getcwd (drvui->Cur_Dir, 1023); // remove path component from filename char *start = strrchr (drvui->Cur_File, foldersymbol); start++; memmove (drvui->Cur_File, start, strlen (start) + 1); } if (strstr (drvui->Cur_File, ".cif") && strlen (strstr (drvui->Cur_File, ".cif")) == 4) { // filename ends in .cif char tmp_file[256], string[256], newfile[256]; FILE *newstr, *inp; static int one = 1; strcpy (newfile, drvui->Cur_File); strcpy (tmp_file, drvui->Cur_File); // copy original cif filename strcat (tmp_file, ".str"); // and add extension newstr = fopen (tmp_file, "r"); if (!(inp = fopen (newfile, "r"))) { sprintf (string, "The file you selected ('%s') cannot be read\n" "Do you wish to continue?", newfile); if (fl_choice (string, "No", "Yes", NULL)) { inp = fopen (tmp_file, "w"); fclose (inp); Edit_STR_cb (NULL, &one); } } else { strcpy (drvui->Cur_File, tmp_file); WriteConfig (); // update configuration file drvui->CurFile->value (drvui->Cur_File); // update main screen widgets drvui->CurDir->value (drvui->Cur_Dir); newstr = fopen (drvui->Cur_File, "w"); fprintf (newstr, "titl imported\n"); Block_CIF = 0; fprintf (newstr, "import cif %s\n", newfile); drvui->auto_ellipse = 1; fprintf (newstr, "box 0.02 Black\n"); fprintf (newstr, "background White\n"); fprintf (newstr, "view 0. 0. 0.\n"); fprintf (newstr, "pack -0.05 1.05 -0.05 1.05 -0.05 1.05\n"); fprintf (newstr, "end\n"); fclose (newstr); fclose (inp); } } strcpy (drvui->Cur_Root, drvui->Cur_File); trim_string (drvui->Cur_Root, 256); int j; for (j = strlen (drvui->Cur_Root); j > 0; --j) { if (drvui->Cur_Root[j] == '.') { drvui->Cur_Root[j] = 0; break; } } } } WriteConfig (); drvui->mainWindow->show (argc, argv); return Fl::run (); } CrystalView::~CrystalView () { } double AngleInRange (double angle) { // routine to return an angle in the range -180 to 180 if (angle > 180.0) angle -= 180.0; if (angle < -180.0) angle += 180.0; if (angle < 0.0) { angle = int (100.0 * angle - 0.5) / 100.0; } else { angle = int (100.0 * angle + 0.5) / 100.0; } return angle; } void Clean_Up_Files (void) { // delete the "frm", "save", "tmp" and "cns" files int r; char string[512], tmp[50]; if (!strlen (drvui->Cur_Root)) return; for (r = 1; r <= drvui->max_frame; r++) { // delete the frm* files strcpy (string, drvui->Cur_Root); sprintf (tmp, ".frm%d", r); strcat (string, tmp); unlink (string); } strcpy (string, drvui->Cur_Root); strcat (string, ".save"); unlink (string); // delete the "save" file unlink (drvui->Cur_Temp); // delete the tmp file unlink (drvui->Cur_Console); // delete the cns file } void Clear_Last_Omit_cb (Fl_Button *, void *) { if (Omit->nomits > 0) { drvui->Str_File_Changed = 1; --Omit->nomits; if (!Omit->nomits) { edtprm->ClearLastOmit->deactivate (); edtprm->ClearOmit->deactivate (); } } Update_Str (0); // update the 'str' file Generate_Drawing (1); // regenerate the drawing Fl::redraw (); // update the screen } CrystalView::CrystalView (int x, int y, int w, int h, const char *l) : Tb_Window (x, y, w, h, l) { // CrystalView constructor - subclass of Tb_Window - use default constructor } void Destroy_Open_Windows (void) { // call the destructor for all open windows and delete the database if (arrows) { arrows->ArrowWindow->~Fl_Window (); delete (arrows->ArrowWindow); delete (arrows->ArrowBuffer); delete (arrows); arrows = NULL; } if (Bonds) { // delete(Bonds->Bond_Output_Buffer); // delete(Bonds->BondBuffer); Bonds->Bond_Edit_Window->~Fl_Window (); delete (Bonds); Bonds = NULL; } if (Configure) { Configure->ConfigWindow->~Fl_Window (); delete (Configure->ConfigWindow); delete (Configure); Configure = NULL; } if (MiscConfigure) { MiscConfigure->MiscConfigWindow->~Fl_Window (); delete (MiscConfigure->MiscConfigWindow); delete (MiscConfigure); MiscConfigure = NULL; } if (MSMSConfigure) { MSMSConfigure->MSMSConfigWindow->~Fl_Window (); delete (MSMSConfigure->MSMSConfigWindow); delete (MSMSConfigure); MSMSConfigure = NULL; } if (edtprm) { edtprm->editWindow->~Fl_Window (); delete (edtprm->editWindow); delete (edtprm); edtprm = NULL; } if (ellipsoids) { ellipsoids->Ellips_Window->~Fl_Window (); delete (ellipsoids->Ellips_Window); delete (ellipsoids->ColorInputBuf); delete (ellipsoids); ellipsoids = NULL; } if (LonePairs) { LonePairs->LonePair_Edit_Window->~Fl_Window (); delete (LonePairs->LonePair_Edit_Window); delete (LonePairs->LonePairBuffer); delete (LonePairs); LonePairs = NULL; } if (Maps) { Maps->Maps_Edit_Window->~Fl_Window (); delete (Maps->Maps_Edit_Window); delete (Maps->MapsBuffer); delete (Maps); Maps = NULL; } if (Modparms) { // we cannot simply call the destructor here as this menu contains spinners Fl::delete_widget (Modparms->Mods_Edit_Window); delete (Modparms); Modparms = NULL; } if (MiscConfigure) { MiscConfigure->MiscConfigWindow->~Fl_Window (); delete (MiscConfigure->MiscConfigWindow); delete (MiscConfigure); MiscConfigure = NULL; } if (Polyhedra) { Polyhedra->Polyhedra_Edit_Window->~Fl_Window (); delete (Polyhedra->Polyhedra_Edit_Window); delete (Polyhedra->PolyhedraBuffer); delete (Polyhedra->Polyhedra_Output_Buffer); delete (Polyhedra); Polyhedra = NULL; } if (Slabs) { Slabs->SlabWindow->~Fl_Window (); delete (Slabs->SlabWindow); delete (Slabs); Slabs = NULL; } if (Spheres) { Spheres->Sphere_Edit_Window->~Fl_Window (); delete (Spheres->Sphere_Edit_Window); if (Spheres->SphereBuffer) { delete (Spheres->SphereBuffer); Spheres->SphereBuffer = NULL; } delete (Spheres); Spheres = NULL; } if (listwindow1) { listwindow1->~Fl_Window (); if (textbuf1) { delete (textbuf1); textbuf1 = NULL; } delete (listwindow1); listwindow1 = NULL; } if (listwindow2) { listwindow2->~Fl_Window (); if (textbuf2) { delete (textbuf2); textbuf2 = NULL; } delete (listwindow2); listwindow2 = NULL; } if (listwindow3) { listwindow3->~Fl_Window (); if (textbuf3) { delete (textbuf3); textbuf3 = NULL; } delete (listwindow3); listwindow3 = NULL; } if (helpwindow) { helpwindow->~Fl_Window (); if (helpbuf) { delete (helpbuf); helpbuf = NULL; } delete (helpwindow); helpwindow = NULL; } if (helpwindow1) { helpwindow1->~Fl_Window (); if (helpbuf1) { delete (helpbuf1); helpbuf1 = NULL; } delete (helpwindow1); helpwindow1 = NULL; } if (helpwindow2) { helpwindow2->~Fl_Window (); delete (helpwindow2); helpwindow2 = NULL; } if (helpwindow3) { helpwindow3->~Fl_Window (); delete (helpwindow3); helpwindow3 = NULL; } if (helpwindow4) { helpwindow4->~Fl_Window (); delete (helpwindow4); helpwindow4 = NULL; } if (helpwindow5) { helpwindow5->~Fl_Window (); delete (helpwindow5); helpwindow5 = NULL; } if (helpwindow6) { Fl::delete_widget (helpwindow6); // helpwindow6->~Fl_Window(); // delete(helpwindow6); helpwindow6 = NULL; } if (textwindow) { textwindow->~Fl_Window (); if (textbuf) { delete (textbuf); textbuf = NULL; } delete (textwindow); textwindow = NULL; } drvui->destroy = 0; } void CrystalView::draw (void) { // routine to draw crystal object to GL Window static int first_time = 1; float cpx, cpy, cpz; float m[16]; GLfloat mat_specular[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat light_ambient[] = { AMBLEV, AMBLEV, AMBLEV, 1.0f }; GLfloat light_specular[] = { 0.1f, 0.1f, 0.1f, 1.0f }; GLfloat light_diffuse[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat mat_shininess[] = { 0.8f }; GLfloat light_position[] = { 0.0f, 1.0f, 1.0f, 0.0f }; GLfloat light_direction[] = { 0.0f, -1.0f, 0.0f }; float ratio = (float) w () / (float) h (); if (!valid ()) { glLoadIdentity (); glViewport (0, 0, w (), h ()); glEnable (GL_DEPTH_TEST); } if (first_time) { first_time = 0; drvui->crystalDL = glGenLists (1); drvui->frame_no = 1; if (strncmp (drvui->LoadOnStartup, "yes", 3) == 0 || strlen (drvui->Cur_Root)) { Process_Inp (2); Generate_Drawing (0); Rotq = XYZ_Rot_to_Q (Xrot, Yrot, Zrot); if (drvui->max_frame > 1) { Add_Frame_Main (); Main_Frame_Combo_cb (NULL, NULL); } else { drvui->Frame_No->hide (); } } } glMatrixMode (GL_PROJECTION); glLoadIdentity (); if (M_cameras == 0) { if (ratio <= 1.) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); // view angle, aspect,near/far clip } glMatrixMode (GL_MODELVIEW); glLoadIdentity (); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; // glShadeModel (GL_SMOOTH); glMaterialfv (GL_FRONT, GL_SPECULAR, mat_specular); glMaterialfv (GL_FRONT, GL_SHININESS, mat_shininess); glLightfv (GL_LIGHT0, GL_SPECULAR, light_specular); glLightfv (GL_LIGHT0, GL_DIFFUSE, light_diffuse); glLightfv (GL_LIGHT0, GL_AMBIENT, light_ambient); glLightModeli (GL_LIGHT_MODEL_LOCAL_VIEWER, GL_TRUE); glEnable (GL_LIGHTING); glEnable (GL_LIGHT0); glEnable (GL_COLOR_MATERIAL); glColorMaterial (GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE); glEnable (GL_DEPTH_TEST); glClearColor (drvui->glback[0], drvui->glback[1], drvui->glback[2], 0.0f); glClear ((GLbitfield) (GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT)); gluLookAt (cpx, cpy, Scale * .50, // camera position cpx, cpy, -1.0, // camera lookat point 0.0f, 1.0f, 0.0f); // camera "up" vector glColor3f (0.0f, 0.0f, 0.0f); glLightfv (GL_LIGHT0, GL_POSITION, light_position); glLightfv (GL_LIGHT0, GL_SPOT_DIRECTION, light_direction); glPushMatrix (); // glTranslatef (gl_pos_x, gl_pos_y, gl_pos_z); Tb_Window::calculate (m); // convert quaternion to matrix Yrot = -asin (m[2]) * RAD; // convert to equivalent rotations double cosy = cos (Yrot / RAD); if (fabs (cosy) > 1.0e-3) { Xrot = atan2 (m[6] / cosy, m[10] / cosy) * RAD; Zrot = atan2 (m[1] / cosy, m[0] / cosy) * RAD; } else { Zrot = 0.0; Xrot = atan2 (-m[9], m[5]) * RAD; } char string[20]; sprintf (string, "%6.2f", Zrot); // load widgets on main screen drvui->Z_Rot->value (string); sprintf (string, "%6.2f", Yrot); drvui->Y_Rot->value (string); sprintf (string, "%6.2f", Xrot); drvui->X_Rot->value (string); // glRotatef ((float)Xrot, (float) 1., (float) 0., (float) 0.); // glRotatef ((float)Yrot, (float) 0., (float) 1., (float) 0.); // glRotatef ((float)Zrot, (float) 0., (float) 0., (float) 1.); glMultMatrixf (m); // this line equivalent to 3 above // glTranslatef (-cpx,-cpy,-cpz); //this can mess up initial positioning w.r.t POV draw_cursor (); glCallList (drvui->crystalDL); int saved_frame_no = drvui->frame_no; for (drvui->frame_no = 1; drvui->frame_no <= drvui->max_frame; drvui->frame_no++) generate_gl_texts (); if (ShowMapLegend) MapLegend(); drvui->frame_no = saved_frame_no; glGetIntegerv (GL_VIEWPORT, viewport); // save matrices for later glGetDoublev (GL_MODELVIEW_MATRIX, modelMatrix); glGetDoublev (GL_PROJECTION_MATRIX, projMatrix); glPopMatrix (); if (drvui->destroy) { // close windows that are no longer needed if (drvui->destroy & LIST1) { listwindow1->~Fl_Window (); listwindow1 = NULL; drvui->destroy &= !LIST1; } if (drvui->destroy & LIST2) { listwindow2->~Fl_Window (); listwindow2 = NULL; if (textbuf2) { delete (textbuf2); textbuf2 = NULL; } drvui->destroy &= !LIST2; } if (drvui->destroy & LIST3) { listwindow3->~Fl_Window (); listwindow3 = NULL; if (textbuf3) { delete (textbuf3); textbuf3 = NULL; } drvui->destroy &= !LIST3; } if (drvui->destroy & SPHERE) { Spheres->Sphere_Edit_Window->~Fl_Window (); Spheres->Sphere_Edit_Window = NULL; if (Spheres->SphereBuffer) { delete (Spheres->SphereBuffer); Spheres->SphereBuffer = NULL; } if (Spheres->Sphere_Output_Buffer) { delete (Spheres->Sphere_Output_Buffer); Spheres->Sphere_Output_Buffer = NULL; } delete (Spheres); Spheres = NULL; drvui->destroy &= !SPHERE; } if (drvui->destroy & ELLIPSOID) { ellipsoids->Ellips_Window->~Fl_Window (); ellipsoids->Ellips_Window = NULL; delete (ellipsoids->ColorInputBuf); delete (ellipsoids); ellipsoids = NULL; drvui->destroy &= !ELLIPSOID; } if (drvui->destroy & LONEPAIR) { LonePairs->LonePair_Edit_Window->~Fl_Window (); delete (LonePairs->LonePairBuffer); delete (LonePairs); LonePairs = NULL; drvui->destroy &= !LONEPAIR; } if (drvui->destroy & TEXT1) { textwindow->~Fl_Window (); textwindow = NULL; delete (textbuf); textbuf = NULL; drvui->destroy &= !TEXT1; } } if (drvui->origin1_flag) drvui->Origin1_Msg->show (); else drvui->Origin1_Msg->hide (); } void CrystalView::draw_overlay (void) { static float cpx, cpy, cpz; float m[16]; if (slabmode < 2) return; float ratio = 1.0f * (float) w () / (float) h (); glPushMatrix (); glMatrixMode (GL_PROJECTION); glLoadIdentity (); if (M_cameras == 0) { if (ratio <= 1.) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); } glMatrixMode (GL_MODELVIEW); Tb_Window::calculate (m); glMultMatrixf (m); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; glTranslatef (-cpx, -cpy, -cpz); show_slab_ovl (); glPopMatrix (); } void Error_Box (const char *message) { int yy = 100; // routine for Error message windows if (errorbox) { errorbox->~Fl_Window (); // Fl::delete_widget(errorbox); errorbox = NULL; } drvui->msgbuffer= (char*) realloc(drvui->msgbuffer,(strlen(drvui->msgbuffer)+strlen(message)+2)*sizeof(char)); strcat(drvui->msgbuffer,message); if (strstr (message, "\n")) yy = 140; errorbox = new Fl_Window (200, 180, 500, yy, "Error"); errorbox->begin (); errorbox->callback ((Fl_Callback *) Error_Box_cb); int y = 20; Fl_Multiline_Output *box = new Fl_Multiline_Output (0, 10, 500, yy - 50, ""); box->box (FL_NO_BOX); box->labelsize (14); box->labelcolor ((Fl_Color) 1); box->color (FL_GRAY); box->cursor_color (FL_BACKGROUND_COLOR); box->value (drvui->msgbuffer); y += 15 + yy - 80; Fl_Button *o = new Fl_Button (210, y, 80, 30, "Close"); o->callback ((Fl_Callback *) Error_Box_cb); #if !defined (WIN32) && !defined (__APPLE__) errorbox->icon ((char *) drvui->icon); #endif errorbox->end (); errorbox->show (); strcat(drvui->msgbuffer,"\n"); // errorbox->set_modal(); } void Error_Box_cb (Fl_Widget * w, void *) { // callback to hide error message window w->window ()->hide (); free (drvui->msgbuffer); drvui->msgbuffer = (char*) zalloc (sizeof (char)); } void Exit_cb (void) { // callback routine when exit menuitem is clicked or when main window is closed int r; if (strlen (drvui->Cur_File) && drvui->Str_File_Changed) { r = fl_choice ("The current str file has not been saved.\n" "What action should be taken?", "Cancel", "Save", "Discard"); if (!r) return; if (r == 1) Update_Str (1); } WriteConfig (); Clean_Up_Files (); // delete all the temporary files Destroy_Open_Windows (); if (FourierPt) free (FourierPt); free (crystal); delete (Omit); if (s_vert) free (s_vert); if (o_vert) free (o_vert); if (o_vert_nm) free (o_vert_nm); if (drvui->vert_occ) free (drvui->vert_occ); if (xypos) free (xypos); if (xypos_nm) free (xypos_nm); if (vert_sym_no) free (vert_sym_no); if (vert_sym_nos) free (vert_sym_nos); if (vertex_list) free (vertex_list); if (poly_list) free (poly_list); if (drvui->atom_no) free (drvui->atom_no); if (drvui->atom_so) free (drvui->atom_so); if (drvui->orig_atom_no) free (drvui->orig_atom_no); if (drvui->modulate_x) free (drvui->modulate_x); if (drvui->modulate_3x) free (drvui->modulate_3x); if (drvui->modulate_3t) free (drvui->modulate_3t); if (drvui->atoms) free (drvui->atoms); if (drvui->ellips) free (drvui->ellips); if (drvui->fourier) free (drvui->fourier); if (drvui->labels) free (drvui->labels); if (drvui->bplanes) free (drvui->bplanes); if (drvui->planes) free (drvui->planes); if (drvui->polyhedra) free (drvui->polyhedra); if (drvui->polyedges) free (drvui->polyedges); if (drvui->spheres) free (drvui->spheres); if (drvui->atprops) free (drvui->atprops); if (drvui->modulate_gbl) free (drvui->modulate_gbl); if (drvui->frames) free (drvui->frames); if (drvui->nsurf > 1) { for (r = 1; r < drvui->nsurf; r++) { free (drvui->surfx[r]); free (drvui->surfy[r]); free (drvui->surfz[r]); } } if (drvui->voidmap) { for (int j = 0; j < drvui->voidgrid[0]; j++) { for (int k = 0; k < drvui->voidgrid[1]; k++) free (drvui->voidmap[j][k]); free (drvui->voidmap[j]); } free (drvui->voidmap); } if (!strncmp (drvui->LoadOnStartup, "maybe", 5)) { strcpy (drvui->LoadOnStartup, "yes"); WriteConfig (); } Fl::delete_widget (drvui->mainWindow); free (drvui->table); free (drvui->arrows); free (drvui->cones); free (drvui->bonds); free (drvui->msgbuffer); delete (drvui); exit (0); } int Get_Unique_Atoms (char atoms[100][5], int Frame_No) { // routine to return the unique atom names in current frame int j; int mlist = 0; char atom1[5]; FILE *aout; char string[256]; strcpy (string, drvui->Cur_Root); strcat (string, ".frm"); sprintf (atom1, "%d", Frame_No); strcat (string, atom1); if (!(aout = fopen (string, "r"))) { Error_Box ("Unable to open frm file."); return 0; } strcpy (string, ""); while (!feof (aout)) { fgets (string, 100, aout); memset (atom1, 0, 5); if (strlen (string) < 4) break; (void) sscanf (string, "%s", atom1); atom1[4] = 0; for (j = 3; j >= 0; --j) { if (atom1[j] == ' ') atom1[j] = 0; } strncpy (atoms[mlist++], atom1, 5); // add new one to end of list for (j = 0; j < mlist - 1; j++) { // if not unique, truncate list if (!strncmp (atoms[j], atom1, 4)) --mlist; } } for (j = 0; j < mlist - 1; j++) { int k; for (k = j + 1; k < mlist; k++) { // sort atom names if (strncmp (atoms[k], atoms[j], 4) < 0) { strncpy (atom1, atoms[j], 4); strncpy (atoms[j], atoms[k], 4); strncpy (atoms[k], atom1, 4); } } } fclose (aout); return mlist; } void ImportDataFile_cb (Fl_Widget *, void *arg) { // Callback routine to import a structure file int r; int i; FILE *inp; FILE *newstr; static int one = 1; const char *phase; char string[2048]; char tmp_dir[1024]; char tmp_file[1024]; char newfile2[1024]; char Input_string[256]; char string0[] = { "Select CIF Data File" }; char string1[] = { "Select FDAT Data File" }; char string2[] = { "Select GSAS Data File" }; char string3[] = { "Select SCHAKAL Data File" }; char string4[] = { "Select SHELX Data File" }; char string5[] = { "Select WIEN2k Data File" }; char string6[] = { "Select DISCUS Data File" }; char string7[] = { "Select FULLPROF Data File" }; char string8[] = { "Select EXCITING Data File" }; switch ((long) arg) { case 0: strcpy (Input_string, string0); break; case 1: strcpy (Input_string, string1); break; case 2: strcpy (Input_string, string2); break; case 3: strcpy (Input_string, string3); break; case 4: strcpy (Input_string, string4); break; case 5: strcpy (Input_string, string5); break; case 6: strcpy (Input_string, string6); break; case 7: strcpy (Input_string, string7); break; case 8: strcpy (Input_string, string8); break; } if (strlen (drvui->Cur_File) && drvui->Str_File_Changed) { r = fl_choice ("The current str file has not been saved.\n" "What action should be taken?", "Cancel", "Save", "Discard"); if (!r) return; if (r == 1) Update_Str (1); } #if defined(WIN32) char drive[_MAX_DRIVE]; char dir[_MAX_DIR]; char fname[_MAX_FNAME]; char ext[_MAX_EXT]; const char *newfile = flu_file_chooser (Input_string, "*", drvui->Cur_File); if (newfile) { _splitpath (newfile, drive, dir, fname, ext); //Windows code strcpy (tmp_dir, drive); // Drive letter strcat (tmp_dir, dir); // and directory strcpy (tmp_file, fname); // copy file name strcat (tmp_file, ".str"); // and add extension #else int k = 0; const char *newfile = fl_file_chooser (Input_string, "*", drvui->Cur_File); if (newfile) { strcpy (tmp_file, newfile); strcpy (tmp_dir, newfile); for (i = strlen (tmp_dir); i > 0; --i) { // Find final / in file name if (tmp_dir[i - 1] == '/') { tmp_dir[i] = 0; break; } } for (i = strlen (tmp_dir); newfile[i] != 0; i++) { tmp_file[k++] = newfile[i]; // copy file name to tmp_file } tmp_file[k] = 0; strcat (tmp_file, ".str"); #endif chdir (tmp_dir); // switch to that directory newstr = fopen (tmp_file, "r"); if (newstr) { snprintf (string, 2048, "The implied output file ('%s') will be overwritten.\n" "Do you wish to continue?", tmp_file); fclose (newstr); if (!fl_choice (string, "No", "Yes", NULL)) { chdir (drvui->Cur_Dir); // restore the original directory return; } } if (!(inp = fopen (newfile, "r"))) { snprintf (string, 2048, "The file you selected ('%s') cannot be read\n" "Do you wish to continue?", newfile); if (fl_choice (string, "No", "Yes", NULL)) { inp = fopen (tmp_file, "w"); fclose (inp); Edit_STR_cb (NULL, &one); } } else { drvui->Str_File_Changed = 0; Clean_Up_Files (); // delete the temporary files, Destroy_Open_Windows (); // input dialogs and maps if (FourierPt) { // associated with the previous free (FourierPt); // structure FourierPt = NULL; } if (drvui->nsurf > 1) { for (i = 1; i < drvui->nsurf; i++) { free (drvui->surfx[i]); free (drvui->surfy[i]); free (drvui->surfz[i]); drvui->surfx[i] = NULL; drvui->surfy[i] = NULL; drvui->surfz[i] = NULL; } } strcpy (drvui->Cur_File, tmp_file); strcpy (drvui->Cur_Dir, tmp_dir); WriteConfig (); // update configuration file drvui->CurFile->value (drvui->Cur_File); // update main screen widgets drvui->CurDir->value (drvui->Cur_Dir); newstr = fopen (drvui->Cur_File, "w"); if (!newstr) { snprintf (string, 256, "The implied output file ('%s') could not be created.", drvui->Cur_File); Error_Box (string); char *newfile = fl_file_chooser ("Please choose a new location in a writable directory", "*.str", drvui->Cur_File); if (!newfile || !(newstr=fopen(newfile,"w"))) { fclose (inp); return; } else { strcpy(drvui->Cur_File,newfile); strcpy(drvui->Cur_Dir,newfile); for (i = strlen (drvui->Cur_Dir); i > 0; --i) { // Find final / in file name if (drvui->Cur_Dir[i - 1] == '/') { drvui->Cur_Dir[i] = 0; break; } } WriteConfig (); // update configuration file drvui->CurFile->value (drvui->Cur_File); // update main screen widgets drvui->CurDir->value (drvui->Cur_Dir); } } fprintf (newstr, "titl imported\n"); if (strlen (newfile) > 80) { // remove path component from filename if the full name plus import instruction // would exceed our maximum input line length of 100 bytes const char *start = strrchr (newfile, '/'); if (!start) { start = strrchr (newfile, '\\'); // look for the other Windows folder marker if (!start) { Error_Box ("Unable to find folder/directory markers in file string\n" "Is your input file name really longer than 80 characters?\n" "If so, please rename it."); fclose (inp); fclose (newstr); return; } } start++; memmove (newfile2, start, strlen (start) + 1); if (strlen (newfile2) > 80) { Error_Box ("Your file name is longer than 80 characters. Please rename it."); fclose (inp); fclose (newstr); return; } } else { strcpy (newfile2, newfile); } switch ((long) arg) { case 0: // CIF file Block_CIF = 0; // fprintf (newstr, "import cif %s\n", newfile2); fprintf (newstr, "inline cif\n"); while (!feof (inp)) { fgets (string, 133, inp); fprintf (newstr, "%s", string); } fprintf (newstr, "# End of data for %s\n", newfile2); drvui->auto_ellipse = fl_choice ("Should ellipsoids be displayed automatically?", "No", "Yes", NULL); break; case 1: // FDAT file fprintf (newstr, "import fdat %s\n", newfile2); break; case 2: // GSAS file phase = fl_input ("Enter GSAS phase number:", "1"); if (!phase) fprintf (newstr, "import gsas %s 1\n", newfile2); else fprintf (newstr, "import gsas %s %s\n", newfile2, phase); break; case 3: // SCHAKAL file fprintf (newstr, "import schakal %s\n", newfile2); break; case 4: // process SHELX file drvui->auto_ellipse = fl_choice ("Should ellipsoids be displayed automatically?", "No", "Yes", NULL); fprintf (newstr, "inline shelx\n"); while (!feof (inp)) { fgets (string, 133, inp); fprintf (newstr, "%s", string); if (!strncmp (string, "HKLF", 4) || !strncmp (string, "hklf", 4) || !strncmp (string, "END", 3) || !strncmp (string, "end", 3)) break; } if (drvui->autolabel == 1) drvui->autolabel = 2; break; case 5: // WIEN file fprintf (newstr, "import wien2k %s\n", newfile2); break; case 6: // DISCUS file fprintf (newstr, "import discus %s\n", newfile2); break; case 7: // FULLPROF file phase = fl_input ("Enter FULLPROF phase number:", "1"); if (!phase) fprintf (newstr, "import pcr %s 1\n", newfile2); else fprintf (newstr, "import pcr %s %s\n", newfile2, phase); break; case 8: // Exciting file fprintf (newstr, "import exciting %s\n", newfile2); break; } fprintf (newstr, "box 0.02 Black\n"); fprintf (newstr, "background White\n"); fprintf (newstr, "view 0. 0. 0.\n"); fprintf (newstr, "pack -0.05 1.05 -0.05 1.05 -0.05 1.05\n"); fprintf (newstr, "end\n"); fclose (newstr); fclose (inp); } Process_Inp (2); Rotq = XYZ_Rot_to_Q (Xrot, Yrot, Zrot); Add_Frame_Main (); Generate_Drawing (0); // generate this structure Fl::redraw (); // and draw it } } void Include_Cutouts_cb (void) { // callback routine when Use_Cutouts checkbox is changed char string[128]; drvui->Str_File_Changed = 1; if (ellipsoids->Use_Cutouts->value ()) { ellipsoids->Cutout_Color->activate (); drvui->El_Cutout = 1; strcpy (string, ellipsoids->Cutout_Color->value ()); if (!strlen (string)) strcpy (string, (char *) "Gray20"); ellipsoids->Cutout_Color->value (string); } else { drvui->El_Cutout = 0; ellipsoids->Cutout_Color->deactivate (); } } void Load_Bond_Data (const char *atom, char table[20480]) { // get sorted bond data for 'atom' from out file into character array table FILE *flin; int i; float f1, f2, f3, d; char filename[256]; char string[100]; char string1[20], string2[40], string3[20]; char atom1[5]; int nfound = 0; char atoms[1000][5]; float d_list[1000]; memset (string1, 0, 20); memset (string2, 0, 20); memset (string3, 0, 20); strcpy (filename, drvui->Cur_Root); // generate name of '.out' file strcat (filename, ".out"); if (!(flin = fopen (filename, "r"))) { strcpy (table, "Generated Bond Table\n not available!"); return; } table[0] = 0; strcpy (string, " "); while (strncmp (string, " Bond Distance", 14)) { // find bond-distance table if (!fgets (string, 100, flin)) { strcpy (table, "Generated Bond Table\n not available!"); fclose (flin); return; } } while (strncmp (string, "End of File.", 12) && strncmp (string, " doing frame", 12)) { // bond-distances over when end of file is reached int j; if (!fgets (string, 100, flin)) { strcpy (table, "Generated Bond Table\n not available!"); fclose (flin); return; } sscanf (string, "%s %s %s", string1, string2, string3); if ((!strncmp (string1, "Distances", 9)) && (!strncmp (string3, atom, strlen (string3)))) { if (!fgets (string, 100, flin)) { if (!strlen (table)) { strcpy (table, "Generated Bond Table\n not available!"); } fclose (flin); return; } if (!fgets (string, 100, flin)) { if (!strlen (table)) { strcpy (table, "Generated Bond Table\n not available!"); } fclose (flin); return; } while (strlen (string) > 10 && nfound < 1000) { sscanf (string, "%s %d %s %f %f %f %f", string1, &j, string2, &f1, &f2, &f3, &d); strncpy (atoms[nfound], string1, 4); atoms[nfound][4] = 0; d_list[nfound++] = d; if (!fgets (string, 100, flin)) { if (!strlen (table)) { strcpy (table, "Generated Bond Table\n not available!"); } fclose (flin); return; } } } } for (i = 0; i < nfound - 1; i++) { int k; float tmp; for (k = i + 1; k < nfound; k++) { // sort distances if (d_list[k] < d_list[i]) { tmp = d_list[i]; d_list[i] = d_list[k]; d_list[k] = tmp; strncpy (atom1, atoms[i], 4); strncpy (atoms[i], atoms[k], 4); strncpy (atoms[k], atom1, 4); } } } for (i = 0; i < nfound; i++) { sprintf (string, "%4s %8.3f\n", atoms[i], d_list[i]); strcat (table, string); } if (!strlen (table)) { strcpy (table, "Generated Bond Table\n not available!"); } fclose (flin); } void LoadConfig (bool full_check) { // load configuration file. If full_check is true, load all data, else just saved screen size FILE *fname; char filename[256]; char temp[256]; char stereo[256]; char autolabel[256]; #ifdef WIN32 char profile[100]; OSVERSIONINFOEX osvi; memset (&osvi, 0, sizeof (OSVERSIONINFOEX)); osvi.dwOSVersionInfoSize = sizeof (OSVERSIONINFOEX); GetVersionEx ((OSVERSIONINFO *) & osvi); if (osvi.dwMajorVersion == 4) strcpy (profile, "c:"); else strcpy (profile, getenv ("USERPROFILE")); strcpy (filename, profile); strcat (filename, "\\"); strcat (filename, Configure_file); #else fl_filename_expand (filename, Configure_file); #endif fname = fopen (filename, "r"); if (!full_check) { if (fname) { int i; for (i = 0; i < 15; i++) fgets (temp, 256, fname); if (strlen (temp) > 10) { int xpos, ypos, width, height; if (sscanf (temp, "%d %d %d %d", &xpos, &ypos, &width, &height) == 4) { w_st_x = xpos; w_st_y = ypos; w_width = width; w_height = height; } } fclose (fname); } return; } if (!fname) { strcpy (drvui->Cur_Dir, "Unable to open Configuration - Please use 'Configure' menu items."); strcpy (drvui->Cur_File, ""); strcpy (drvui->DefaultFinish, "finish 0.70 0.30 0.08 0.01"); #ifdef WIN32 // Allow for different windows defaults strcpy (drvui->POV_Options, "+W600 +H600 +D +FC +A0.3 +P"); // strcpy(drvui->POV_Include,"c:\\colors.inc"); // Is there a good default for windows? // strcpy(drvui->POV_Path,"povray.exe"); #else strcpy (drvui->POV_Options, "+W600 +H600 +D +FC +A0.3 +P"); #ifdef __APPLE__ strcpy (drvui->POV_Include, "/sw/share/povray-3.5/include/colors.inc"); strcpy (drvui->POV_Path, "/sw/bin/povray"); #else strcpy (drvui->POV_Include, "/usr/local/share/povray-3.5/include/colors.inc"); strcpy (drvui->POV_Path, "/usr/local/bin/povray"); #endif #endif } else { fgets (drvui->DRAWxtl_Path, 256, fname); trim_string (drvui->DRAWxtl_Path, 256); fgets (drvui->POV_Path, 256, fname); trim_string (drvui->POV_Path, 256); fgets (drvui->VRML_Path, 256, fname); trim_string (drvui->VRML_Path, 256); fgets (drvui->EditName, 256, fname); trim_string (drvui->EditName, 256); fgets (drvui->FileViewName, 256, fname); trim_string (drvui->FileViewName, 256); fgets (drvui->POV_Options, 256, fname); trim_string (drvui->POV_Options, 256); fgets (drvui->Cur_File, 256, fname); trim_string (drvui->Cur_File, 256); fgets (drvui->Cur_Dir, 256, fname); trim_string (drvui->Cur_Dir, 256); fgets (drvui->POV_Include, 256, fname); trim_string (drvui->POV_Include, 256); fgets (drvui->LoadOnStartup, 10, fname); trim_string (drvui->LoadOnStartup, 10); fgets (drvui->DefaultFinish, 256, fname); trim_string (drvui->DefaultFinish, 256); fgets (temp, 256, fname); // skip over executable path fgets (autolabel, 256, fname); fgets (stereo, 256, fname); trim_string (stereo, 256); fgets (temp, 256, fname); // skip over window dimensions temp[0] = '\0'; fgets (temp, 256, fname); trim_string (temp, 256); strcpy (drvui->MSMS_Path, ""); fgets (drvui->MSMS_Path, 256, fname); trim_string (drvui->MSMS_Path, 256); strcpy (drvui->Mencoder_Path, ""); fgets (drvui->Mencoder_Path, 256, fname); trim_string (drvui->Mencoder_Path, 256); strcpy (drvui->FFmpeg_Path, ""); fgets (drvui->FFmpeg_Path, 256, fname); trim_string (drvui->FFmpeg_Path, 256); fclose (fname); } if (!strncmp (drvui->LoadOnStartup, "maybe", 5)) { Error_Box ("Previous attempt to load a structure on startup failed.\n" "LoadOnStartup cleared - Use Configure menu to reinstate."); strcpy (drvui->LoadOnStartup, ""); } else if (!strlen (drvui->LoadOnStartup)) { strcpy (drvui->LoadOnStartup, "maybe"); } sscanf (drvui->DefaultFinish, "%*s %f %f %f %f", &drvui->ambient, &drvui->diffuse, &drvui->specular, &drvui->roughness); if (!strncmp (autolabel, "autolabel", 9)) drvui->autolabel = 1; else drvui->autolabel = 0; if (strlen (stereo) > 1) { sscanf (stereo, "%d %d %f", &drvui->Stereo, &drvui->cross_eyed, &drvui->stereo_base); } if (strlen (temp) > 10) { sscanf (temp, "povray %d vrml %d asy %d", &doPOV, &doVrml, &doAsy); } else { doPOV = doVrml = doAsy = 1; } WriteConfig (); } void Max_Min_cb (void) { // callback routine to readout Max - Min spinners static int in_progress; if (in_progress) { #ifndef WIN32 fprintf (stderr, "calculation already in progress\n"); #endif return; } in_progress = 1; int frame = atoi (drvui->Frame_No->value ()); if (!frame) frame = 1; Omit->nomits = 0; xmin = drvui->X_Min->value (); drvui->frames[frame].cryst_lim[0] = (float) xmin; xmax = drvui->X_Max->value (); drvui->frames[frame].cryst_lim[3] = (float) xmax; ymin = drvui->Y_Min->value (); drvui->frames[frame].cryst_lim[1] = (float) ymin; ymax = drvui->Y_Max->value (); drvui->frames[frame].cryst_lim[4] = (float) ymax; zmin = drvui->Z_Min->value (); drvui->frames[frame].cryst_lim[2] = (float) zmin; zmax = drvui->Z_Max->value (); drvui->frames[frame].cryst_lim[5] = (float) zmax; if (drvui->Use_Clipping->value () != 0) { // test check button clipflag = 1; // check button set // save spinner widget values drvui->frames[frame].clip_lim[0] = (float) max (drvui->X_Min_clip->value (), drvui->X_Min->value ()); // MUST be within the min-max range drvui->frames[frame].clip_lim[0] = (float) min (drvui->frames[frame].clip_lim[0], drvui->X_Max->value ()); drvui->frames[frame].clip_lim[1] = (float) max (drvui->Y_Min_clip->value (), drvui->Y_Min->value ()); drvui->frames[frame].clip_lim[1] = (float) min (drvui->frames[frame].clip_lim[1], drvui->Y_Max->value ()); drvui->frames[frame].clip_lim[2] = (float) max (drvui->Z_Min_clip->value (), drvui->Z_Min->value ()); drvui->frames[frame].clip_lim[2] = (float) min (drvui->frames[frame].clip_lim[2], drvui->Z_Max->value ()); drvui->frames[frame].clip_lim[3] = (float) min (drvui->X_Max_clip->value (), drvui->X_Max->value ()); drvui->frames[frame].clip_lim[3] = (float) max (drvui->frames[frame].clip_lim[3], drvui->X_Min->value ()); drvui->frames[frame].clip_lim[4] = (float) min (drvui->Y_Max_clip->value (), drvui->Y_Max->value ()); drvui->frames[frame].clip_lim[4] = (float) max (drvui->frames[frame].clip_lim[4], drvui->Y_Min->value ()); drvui->frames[frame].clip_lim[5] = (float) min (drvui->Z_Max_clip->value (), drvui->Z_Max->value ()); drvui->frames[frame].clip_lim[5] = (float) max (drvui->frames[frame].clip_lim[5], drvui->Z_Min->value ()); drvui->X_Min_clip->value (drvui->frames[frame].clip_lim[0]); // reload widgets with tested value drvui->Y_Min_clip->value (drvui->frames[frame].clip_lim[1]); drvui->Z_Min_clip->value (drvui->frames[frame].clip_lim[2]); drvui->X_Max_clip->value (drvui->frames[frame].clip_lim[3]); drvui->Y_Max_clip->value (drvui->frames[frame].clip_lim[4]); drvui->Z_Max_clip->value (drvui->frames[frame].clip_lim[5]); drvui->X_Min_clip->activate (); // make widgets active drvui->X_Max_clip->activate (); drvui->Y_Min_clip->activate (); drvui->Y_Max_clip->activate (); drvui->Z_Min_clip->activate (); drvui->Z_Max_clip->activate (); } else { clipflag = 0; // check button off - clipping disabled drvui->X_Min_clip->deactivate (); // deactivate widgets drvui->X_Max_clip->deactivate (); drvui->Y_Min_clip->deactivate (); drvui->Y_Max_clip->deactivate (); drvui->Z_Min_clip->deactivate (); drvui->Z_Max_clip->deactivate (); #if 0 drvui->X_Min_clip->value (drvui->X_Min->value ()); //load widgets with min or max value drvui->X_Max_clip->value (drvui->X_Max->value ()); drvui->Y_Min_clip->value (drvui->Y_Min->value ()); drvui->Y_Max_clip->value (drvui->Y_Max->value ()); drvui->Z_Min_clip->value (drvui->Z_Min->value ()); drvui->Z_Max_clip->value (drvui->Z_Max->value ()); #endif } drvui->Str_File_Changed = 1; Update_Str (0); Generate_Drawing (0); Fl::redraw (); in_progress = 0; } void Offset_cb (void) { // callback routine when Origin values are changed const char *string; Omit->nomits = 0; drvui->Str_File_Changed = 1; string = drvui->Origin_X->value (); origin[0] = (float) atof (string); string = drvui->Origin_Y->value (); origin[1] = (float) atof (string); string = drvui->Origin_Z->value (); origin[2] = (float) atof (string); Update_Str (0); Generate_Drawing (0); Fl::redraw (); } int pick_box (int x, int y, int w, int h) { GLint viewport[4]; int hits; float cpx, cpy, cpz; float m[16]; extern void show_slab (void); float ratio = 1.0f * (float) w / (float) h; memset (selectBuf, 0, BUFSIZE); glSelectBuffer (BUFSIZE, selectBuf); glRenderMode (GL_SELECT); glMatrixMode (GL_PROJECTION); glPushMatrix (); glLoadIdentity (); glGetIntegerv (GL_VIEWPORT, viewport); gluPickMatrix (x, viewport[3] - y, 1, 1, viewport); if (M_cameras == 0) { if (ratio <= 1.) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); } glMatrixMode (GL_MODELVIEW); glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix (&Rotq, m); glMultMatrixf (m); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; glTranslatef (-cpx, -cpy, -cpz); glInitNames (); glPushName (~0); show_slab_ovl (); glMatrixMode (GL_PROJECTION); glMatrixMode (GL_MODELVIEW); glFlush (); glPopMatrix (); glFlush (); hits = glRenderMode (GL_RENDER); if (!hits) return (0); else hits = update_box (hits, selectBuf); return (hits); } void process_hits (int hits, GLuint buffer[]) { int i; GLuint names, *ptr, minZ, *ptrNames = 0, numberOfNames; numberOfNames = 0; ptr = (GLuint *) buffer; minZ = 0xffffffff; for (i = 0; i < hits; i++) { names = *ptr; ptr++; if (*ptr < minZ && *(ptr + 2) != (GLuint) - 1) { numberOfNames = names; minZ = *ptr; ptrNames = ptr + 2; } ptr += names + 2; } if (numberOfNames == 0) return; ptr = ptrNames; Omit->omit1[Omit->nomits] = *ptr; ptr++; Omit->omit2[Omit->nomits++] = *ptr; if (Omit->nomits == 1 && edtprm) { edtprm->ClearLastOmit->activate (); edtprm->ClearOmit->activate (); } Generate_Drawing (1); /* regenerate drawing */ } void Process_Inp (int i) { // routine to process the DRAWxtl input file char string[60]; Init_DRAWxtl (); // initialize variables drvui->CurDir->value (drvui->Cur_Dir); if (strlen (drvui->Cur_File) < 2) { drvui->X_Min->value (-0.1); drvui->X_Max->value (1.1); drvui->Y_Min->value (-0.1); drvui->Y_Max->value (1.1); drvui->Z_Min->value (-0.1); drvui->Z_Max->value (1.1); xmin = -.1; xmax = 1.1; ymin = -.1; ymax = 1.1; zmin = -.1; zmax = 1.1; drvui->X_Origin = 0.5; drvui->Y_Origin = 0.5; drvui->Z_Origin = 0.5; drvui->X_Boxlim = 10.; drvui->Y_Boxlim = 10.; drvui->Z_Boxlim = 10.; drvui->Origin_X->value ("0.5"); drvui->Origin_Y->value ("0.5"); drvui->Origin_Z->value ("0.5"); return; } memset (string, 0, 60); strcpy (string, drvui->Cur_File); if (string[strlen (string) - 1] == '_') string[strlen (string) - 1] = 0; drvui->CurFile->value (string); _chdir (drvui->Cur_Dir); drvui->fpin = fopen (drvui->Cur_File, "r"); // open 'str' file if (!drvui->fpin) { Error_Box ("Cannot open structure file !"); strcpy (drvui->Cur_Temp, ""); drvui->X_Min->value (-0.1); drvui->X_Max->value (1.1); drvui->Y_Min->value (-0.1); drvui->Y_Max->value (1.1); drvui->Z_Min->value (-0.1); drvui->Z_Max->value (1.1); xmin = -.1; xmax = 1.1; ymin = -.1; ymax = 1.1; zmin = -.1; zmax = 1.1; drvui->X_Origin = 0.5; drvui->Y_Origin = 0.5; drvui->Z_Origin = 0.5; drvui->X_Boxlim = 10.; drvui->Y_Boxlim = 10.; drvui->Z_Boxlim = 10.; drvui->Origin_X->value ("0.5"); drvui->Origin_Y->value ("0.5"); drvui->Origin_Z->value ("0.5"); return; } else { drvui->frame_no = 1; while (1) { read_inp (i); // read the 'str' file make_bmat (drvui->sys, drvui->lat_con, drvui->b_mat, drvui->ginv, drvui->rec_lat_con); /* create the lattice metric */ rewind (drvui->fpin); drvui->frame_no++; if (drvui->frame_no > drvui->max_frame) break; } drvui->frame_no = drvui->max_frame; fclose (drvui->fpin); // close str file strcpy (drvui->Cur_Listing, drvui->Cur_File); trim_string (drvui->Cur_Listing, 256); int j; for (j = strlen (drvui->Cur_Listing); j > 0; --j) { if (drvui->Cur_Listing[j] == '.') { drvui->Cur_Listing[j] = 0; break; } } strcpy (drvui->Cur_Root, drvui->Cur_Listing); strcpy (drvui->Cur_Console, drvui->Cur_Listing); strcpy (drvui->Cur_Temp, drvui->Cur_Listing); strcat (drvui->Cur_Listing, ".out"); strcat (drvui->Cur_Console, ".cns"); strcat (drvui->Cur_Temp, ".tmp"); Fl_Text_Buffer *atextbuf = new Fl_Text_Buffer; atextbuf->loadfile (drvui->Cur_File); // get text of str file if ( atextbuf->savefile (drvui->Cur_Temp)) { // output it to temp file Error_Box("Unable to create temporary str file - disk full or directory not writable"); char *newfile = fl_file_chooser ("Please save this file in a writable directory", "*.str", drvui->Cur_File); if (newfile) { atextbuf->savefile(newfile); #if defined(WIN32) char drive[_MAX_DRIVE]; char dir[_MAX_DIR]; char fname[_MAX_FNAME]; char ext[_MAX_EXT]; _splitpath (newfile, drive, dir, fname, ext); //Windows code strcpy (drvui->Cur_Dir, drive); // Drive letter strcat (drvui->Cur_Dir, dir); // and directory strcpy (drvui->Cur_File, fname); // copy file name strcat (drvui->Cur_File, ext); // and add extension #else strcpy(drvui->Cur_File,newfile); strcpy (drvui->Cur_Dir,drvui->Cur_Listing); for (j = strlen (drvui->Cur_Dir); j > 0; --j) { if (drvui->Cur_Dir[j] == '/') { drvui->Cur_Dir[j] = 0; break; } } #endif strcpy (drvui->Cur_Listing, drvui->Cur_File); trim_string (drvui->Cur_Listing, 256); int j; for (j = strlen (drvui->Cur_Listing); j > 0; --j) { if (drvui->Cur_Listing[j] == '.') { drvui->Cur_Listing[j] = 0; break; } } strcpy (drvui->Cur_Root, drvui->Cur_Listing); strcpy (drvui->Cur_Console, drvui->Cur_Listing); strcpy (drvui->Cur_Temp, drvui->Cur_Listing); strcat (drvui->Cur_Listing, ".out"); strcat (drvui->Cur_Console, ".cns"); strcat (drvui->Cur_Temp, ".tmp"); atextbuf->savefile(drvui->Cur_Temp); drvui->CurFile->value (drvui->Cur_File); drvui->CurDir->value (drvui->Cur_Dir); } } delete (atextbuf); // free the buffer } int frame = atoi (drvui->Frame_No->value ()); if (frame == 0) frame = 1; /* set limits of search regions */ if (packflag == 0 && boxflag == 0) { /* neither given */ drvui->frames[frame].cryst_lim[0] = origin[0] - 0.5f; drvui->frames[frame].cryst_lim[1] = origin[1] - 0.5f; drvui->frames[frame].cryst_lim[2] = origin[2] - 0.5f; /* set to generate one cell */ drvui->frames[frame].cryst_lim[3] = origin[0] + 0.5f; drvui->frames[frame].cryst_lim[4] = origin[1] + 0.5f; drvui->frames[frame].cryst_lim[5] = origin[2] + 0.5f; packflag = 1; } xmin = drvui->frames[frame].cryst_lim[0]; // transfer DRAWxtl variables to widgets drvui->X_Min->value (xmin); xmax = drvui->frames[frame].cryst_lim[3]; drvui->X_Max->value (xmax); ymin = drvui->frames[frame].cryst_lim[1]; drvui->Y_Min->value (ymin); ymax = drvui->frames[frame].cryst_lim[4]; drvui->Y_Max->value (ymax); zmin = drvui->frames[frame].cryst_lim[2]; drvui->Z_Min->value (zmin); zmax = drvui->frames[frame].cryst_lim[5]; drvui->Z_Max->value (zmax); if (clipflag == 1) { // clip active - load clip widgets drvui->Use_Clipping->value (1); drvui->X_Min_clip->value (drvui->frames[frame].clip_lim[0]); drvui->Y_Min_clip->value (drvui->frames[frame].clip_lim[1]); drvui->Z_Min_clip->value (drvui->frames[frame].clip_lim[2]); drvui->X_Max_clip->value (drvui->frames[frame].clip_lim[3]); drvui->Y_Max_clip->value (drvui->frames[frame].clip_lim[4]); drvui->Z_Max_clip->value (drvui->frames[frame].clip_lim[5]); drvui->X_Min_clip->activate (); // activate them drvui->X_Max_clip->activate (); drvui->Y_Min_clip->activate (); drvui->Y_Max_clip->activate (); drvui->Z_Min_clip->activate (); drvui->Z_Max_clip->activate (); } else { // no clipping - load widgets with min and max values drvui->Use_Clipping->value (0); // and deactivate them drvui->X_Min_clip->deactivate (); drvui->X_Max_clip->deactivate (); drvui->Y_Min_clip->deactivate (); drvui->Y_Max_clip->deactivate (); drvui->Z_Min_clip->deactivate (); drvui->Z_Max_clip->deactivate (); drvui->X_Min_clip->value (drvui->X_Min->value ()); drvui->X_Max_clip->value (drvui->X_Max->value ()); drvui->Y_Min_clip->value (drvui->Y_Min->value ()); drvui->Y_Max_clip->value (drvui->Y_Max->value ()); drvui->Z_Min_clip->value (drvui->Z_Min->value ()); drvui->Z_Max_clip->value (drvui->Z_Max->value ()); } Xrot = xrot; sprintf (string, "%6.2f", Xrot); drvui->X_Rot->value (string); sprintf (string, "%6.2f", Yrot); Yrot = yrot; drvui->Y_Rot->value (string); Zrot = zrot; sprintf (string, "%6.2f", Zrot); drvui->Z_Rot->value (string); sprintf (string, "%6.2f", origin[0]); drvui->Origin_X->value (string); sprintf (string, "%6.2f", origin[1]); drvui->Origin_Y->value (string); sprintf (string, "%6.2f", origin[2]); drvui->Origin_Z->value (string); if (!Vrml2) drvui->Generate_VRML1->set (); // VRML1 checkbox is set else drvui->Generate_VRML1->clear (); if (!doVrml) drvui->Generate_VRML1->deactivate (); if (!doPOV) DRAWxtlViewUI::drawxtl_menu[39].deactivate (); if (!M_cameras) drvui->Orthographic_View->set (); // orthographic view checkbox set else drvui->Orthographic_View->clear (); if (Display_axes) drvui->Show_Vector_Triple->set (); // Show vector triple checkbox set else drvui->Show_Vector_Triple->clear (); Update_Str (0); } void Progress_Window (int type, const char *label, float max) { // Routine to handle a progress bar. The first argument defines the type of call // type == -1, open a window. The second argument gives the label, 3rd the maximum. // type == -2, close the window. 2nd and 3rd arguments ignored. // type == 0, 3rd argument contains progress argument. 2nd ignored. static Fl_Window *prog_window; static Fl_Progress *prog_bar; switch (type) { case -1: prog_window = new Fl_Window (400, 300, 250, 50, "Please Wait"); prog_window->begin (); prog_bar = new Fl_Progress (20, 10, 200, 30, label); prog_bar->minimum (0.0f); prog_bar->maximum (max); #if !defined (WIN32) && !defined (__APPLE__) prog_window->icon ((char *) drvui->icon); #endif prog_window->end (); prog_window->show (); break; case -2: prog_window->~Fl_Window (); delete(prog_window); break; default: prog_bar->value (max); } Fl::check (); } void Restore_Working_Copy (void) { // restore working str file from saved version Fl_Text_Buffer *text = new Fl_Text_Buffer; char savefile[256]; strcpy (savefile, drvui->Cur_Root); strcat (savefile, ".save"); text->loadfile (savefile); text->savefile (drvui->Cur_Temp); delete (text); } void Rotation_cb (void) { // callback routine to readout Rotation widgets Xrot = atof (drvui->X_Rot->value ()); Xrot = AngleInRange (Xrot); xrot = (float) Xrot; Yrot = atof (drvui->Y_Rot->value ()); Yrot = AngleInRange (Yrot); yrot = (float) Yrot; Zrot = atof (drvui->Z_Rot->value ()); Zrot = AngleInRange (Zrot); zrot = (float) Zrot; Update_Str (0); Rotq = XYZ_Rot_to_Q (Xrot, Yrot, Zrot); Fl::redraw (); } void Save_Current_cb (void) { // callback routine to save the current .str and .pov under a new name char oldpovfile[1024], newpovfile[1024]; char old_dir[1024], old_file[1024], new_file[1024]; int old_state; #if defined(WIN32) char drive[_MAX_DRIVE]; char dir[_MAX_DIR]; char fname[_MAX_FNAME]; char ext[_MAX_EXT]; const char *newfile; #else int i; char *newfile; #endif if (!strlen (drvui->CurDir->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } strcpy (old_dir, drvui->Cur_Dir); strcpy (old_file, drvui->Cur_File); strcpy (oldpovfile, drvui->Cur_Root); strcat (oldpovfile, ".pov"); #if defined(WIN32) newfile = flu_file_chooser ("Select New Name for Current .STR/.POV Files", "*", drvui->Cur_Dir); if (newfile) { _splitpath (newfile, drive, dir, fname, ext); //Windows code strcpy (drvui->Cur_Dir, drive); // Drive letter strcat (drvui->Cur_Dir, dir); // and directory strcpy (drvui->Cur_File, fname); // copy file name } else return; #else newfile = fl_file_chooser ("Select New Name for Current .STR/.POV Files", "*", drvui->Cur_Dir); if (newfile) { strcpy (drvui->Cur_File, newfile); strcpy (drvui->Cur_Dir, newfile); for (i = strlen (drvui->Cur_Dir); i > 0; --i) { // Find final / in file name if (drvui->Cur_Dir[i - 1] == '/') { drvui->Cur_Dir[i] = 0; break; } } for (i = strlen (drvui->Cur_File); i > 0; --i) { // find final . in file name if (drvui->Cur_File[i - 1] == '.') { drvui->Cur_File[i - 1] = 0; break; } } } else return; #endif strcpy (newpovfile, drvui->Cur_File); strcat (newpovfile, ".pov"); rename (oldpovfile, newpovfile); strcpy (new_file, drvui->Cur_File); strcat (new_file, ".str"); strcpy (drvui->Cur_File, new_file); old_state = drvui->Str_File_Changed; Update_Str (1); drvui->Str_File_Changed = old_state; strcpy (drvui->Cur_File, old_file); strcpy (drvui->Cur_Dir, old_dir); } void Save_Working_Copy (void) { // copy working version of str file into a "save" file Fl_Text_Buffer *text = new Fl_Text_Buffer; char savefile[256]; strcpy (savefile, drvui->Cur_Root); strcat (savefile, ".save"); text->loadfile (drvui->Cur_Temp); text->savefile (savefile); delete (text); } void SelectDataFile_cb (void) { // Callback routine to select the data file int r, i; FILE *inp; static int one = 1; if (strlen (drvui->Cur_File) && drvui->Str_File_Changed) { r = fl_choice ("The current str file has not been saved.\n" "What action should be taken?", "Cancel", "Save", "Discard"); if (!r) return; if (r == 1) Update_Str (1); } drvui->Str_File_Changed = 0; #if defined(WIN32) char drive[_MAX_DRIVE]; char dir[_MAX_DIR]; char fname[_MAX_FNAME]; char ext[_MAX_EXT]; const char *newfile = flu_file_chooser ("Select Data/Experiment File", "*.str", drvui->Cur_File); if (newfile) { _splitpath (newfile, drive, dir, fname, ext); //Windows code strcpy (drvui->Cur_Dir, drive); // Drive letter strcat (drvui->Cur_Dir, dir); // and directory strcpy (drvui->Cur_File, fname); // copy file name strcat (drvui->Cur_File, ext); // and add extension #else int k = 0; char *newfile = fl_file_chooser ("Select Data/Experiment File", "*.str", drvui->Cur_File); if (newfile) { strcpy (drvui->Cur_File, newfile); strcpy (drvui->Cur_Dir, newfile); for (i = strlen (drvui->Cur_Dir); i > 0; --i) { // Find final / in file name if (drvui->Cur_Dir[i - 1] == '/') { drvui->Cur_Dir[i] = 0; break; } } for (i = strlen (drvui->Cur_Dir); newfile[i] != 0; i++) { drvui->Cur_File[k++] = newfile[i]; // copy file name to Cur_File } drvui->Cur_File[k] = 0; #endif Clean_Up_Files (); // get rid of the temporary files Destroy_Open_Windows (); if (FourierPt) { free (FourierPt); FourierPt = NULL; } for (i = 0; i < 4; i++) { cur_atom[i] = 0; strcpy (cur_name[i], ""); } cur_show = 0; ReadFourMap = 0; strcpy (FourierFileName, ""); drvui->Cursor_pos->value (""); drvui->labels_inited = 0; // make sure the labels get reinited chdir (drvui->Cur_Dir); // switch to that directory WriteConfig (); // update configuration file drvui->CurFile->value (drvui->Cur_File); // update main screen widgets drvui->CurDir->value (drvui->Cur_Dir); if (!(inp = fopen (drvui->Cur_File, "r"))) { char string[256]; sprintf (string, "The file you selected ('%s') cannot be read\n" "Do you wish to continue?", drvui->Cur_File); if (fl_choice (string, "No", "Yes", NULL)) { inp = fopen (drvui->Cur_File, "w"); fclose (inp); Edit_STR_cb (NULL, &one); } } else { fclose (inp); } vzero (drvui->Trans); drvui->origin1_flag = 0; gl_size = 0.0f; Process_Inp (2); Rotq = XYZ_Rot_to_Q (Xrot, Yrot, Zrot); Add_Frame_Main (); Fl::flush (); Generate_Drawing (0); // generate this structure Fl::redraw (); // and draw it } } void show_slab_ovl (void) { glPushMatrix (); glDisable (GL_LIGHTING); glLineWidth (3); glColor3f (0., 1., 0.); glBegin (GL_LINES); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glEnd (); glPushMatrix (); glLoadName (1); glTranslatef (slabx1, slaby1, slabz1); glutSolidCube (0.004 * Scale); glPopMatrix (); glPushMatrix (); glLoadName (2); glTranslatef (slabx2, slaby2, slabz2); glutSolidCube (0.004 * Scale); glPopMatrix (); glPushMatrix (); glLoadName (3); glTranslatef (slabx3, slaby3, slabz3); glutSolidCube (0.004 * Scale); glPopMatrix (); glPushMatrix (); glLoadName (4); glTranslatef (slabx4, slaby4, slabz4); glutSolidCube (0.004 * Scale); glPopMatrix (); glEnable (GL_LIGHTING); glPopMatrix (); glLineWidth (1); } void start_picking (int x, int y, int w, int h) { GLint viewport[4]; int hits; float cpx, cpy, cpz; float m[16]; int n, i; float ratio = 1.0f * (float) w / (float) h; memset (selectBuf, 0, BUFSIZE); glGetIntegerv (GL_VIEWPORT, viewport); glPushMatrix (); glSelectBuffer (BUFSIZE, selectBuf); glRenderMode (GL_SELECT); glMatrixMode (GL_PROJECTION); glLoadIdentity (); gluPickMatrix (x, viewport[3] - y, viewport[2] / 100, viewport[3] / 100, viewport); if (M_cameras == 0) { if (w <= h) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); // view angle, aspect,near/far clip } glMatrixMode (GL_MODELVIEW); glLoadIdentity (); glInitNames (); glPushName (~0); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; gluLookAt (cpx, cpy, Scale * .50, // camera position cpx, cpy, -1.0, // camera lookat point 0.0f, 1.0f, 0.0f); // camera "up" vector glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix (&Rotq, m); glMultMatrixf (m); glCallList (drvui->crystalDL); glPopMatrix (); hits = glRenderMode (GL_RENDER); glFlush (); if (hits > 0) { process_hits (hits, selectBuf); } else { hits = pick_label (x, y, Fl::w (), Fl::h ()); if (hits > 0 && hits <= drvui->nlabel) { if (hits != drvui->triple[0] && hits != drvui->triple[1] && hits != drvui->triple[2] && hits != drvui->triple[3]) { for (n = hits; n < drvui->nlabel; n++) { // remove label, but not a, b, c, or origin drvui->labels[n].label_fn = drvui->labels[n + 1].label_fn; strcpy (drvui->labels[n].label_label, drvui->labels[n + 1].label_label); for (i = 0; i < 3; i++) drvui->labels[n].label_x[i] = drvui->labels[n + 1].label_x[i]; for (i = 0; i < 4; i++) if (drvui->triple[i] == n + 1) drvui->triple[i] = n; } drvui->nlabel--; } Update_Str (0); } } Fl::redraw (); } int update_box (int hits, GLuint buffer[]) { int i, j; GLuint names, *ptr, minZ, *ptrNames = 0, numberOfNames; numberOfNames = 0; j = 0; ptr = (GLuint *) buffer; minZ = 0xffffffff; for (i = 0; i < hits; i++) { names = *ptr; ptr++; if (*ptr < minZ && *(ptr + 2) != (GLuint) - 1) { numberOfNames = names; minZ = *ptr; ptrNames = ptr + 2; } ptr += names + 2; } if (numberOfNames == 0) return 0; ptr = ptrNames; j = *ptr; return (j); } void Update_Objects (int Frame_No, FILE * out) { // Update the objects that belong to this frame int i; unsigned int j; char string[256]; // add bond lines if (drvui->nbond > 1) { for (i = 1; i < drvui->nbond; i++) { char atom1[5], atom2[5]; if (drvui->bonds[i].bond_fn == Frame_No) { strncpy (string, drvui->bonds[i].col_bond, 39); string[39] = 0; for (j = 0; j < strlen (string); j++) if (string[j] < ' ') string[j] = 0; strncpy (atom1, drvui->bonds[i].bond_l1, 4); strncpy (atom2, drvui->bonds[i].bond_l2, 4); atom1[4] = 0; atom2[4] = 0; if (drvui->bonds[i].bond_style == 0) fprintf (out, "bond %s %s %6.3f %6.3f %6.3f %s\n", atom1, atom2, drvui->bonds[i].bond_size, drvui->bonds[i].bond_min, drvui->bonds[i].bond_max, string); else { if (drvui->bonds[i].bond_style != 5) fprintf (out, "dash %d %s %s %6.3f %6.3f %6.3f %s\n", drvui->bonds[i].bond_style, atom1, atom2, drvui->bonds[i].bond_size, drvui->bonds[i].bond_min, drvui->bonds[i].bond_max, string); else fprintf (out, "dash %s %s %6.3f %6.3f %6.3f %s\n", atom1, atom2, drvui->bonds[i].bond_size, drvui->bonds[i].bond_min, drvui->bonds[i].bond_max, string); } } } } // add sphere lines if (drvui->nsphere > 1) { for (i = 1; i < drvui->nsphere; i++) { if (drvui->spheres[i].sphere_fn == Frame_No) { if (drvui->spheres[i].sphere_n == -1) { fprintf (out, "sphere %s %6.3f %s\n", drvui->spheres[i].sphere_l, drvui->spheres[i].sphere_size, drvui->spheres[i].sphere_col); } else { fprintf (out, "sphere %s %d %6.3f %s\n", drvui->spheres[i].sphere_l, drvui->spheres[i].sphere_n, drvui->spheres[i].sphere_size, drvui->spheres[i].sphere_col); } } } } // add magnetic arrow commands if (drvui->nmag > 0) { for (i = 0; i < drvui->nmag; i++) { if (drvui->arrows[i].arrow_fn == Frame_No) { fprintf (out, "arrow %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %s\n", drvui->arrows[i].mag_xp[0], drvui->arrows[i].mag_xp[1], drvui->arrows[i].mag_xp[2], drvui->arrows[i].mag_xc[0], drvui->arrows[i].mag_xc[1], drvui->arrows[i].mag_xc[2], drvui->arrows[i].arrow_length, drvui->arrows[i].arrow_diam, drvui->arrows[i].col_arrow); } } // add magnetic transformation command fprintf (out, "mag_trans %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f\n", drvui->mag_matrix[0][0], drvui->mag_matrix[0][1], drvui->mag_matrix[0][2], drvui->mag_matrix[1][0], drvui->mag_matrix[1][1], drvui->mag_matrix[1][2], drvui->mag_matrix[2][0], drvui->mag_matrix[2][1], drvui->mag_matrix[2][2]); } // add various types of polyhedra commands if (drvui->npoly > 1) { for (i = 1; i < drvui->npoly; i++) { if (drvui->polyhedra[i].poly_fn == Frame_No) { char atom1[5], atom2[5]; strncpy (string, drvui->polyhedra[i].poly_col, 39); string[39] = 0; for (j = 0; j < strlen (string); j++) if (string[j] < ' ') string[j] = 0; strncpy (atom2, drvui->polyhedra[i].poly_t, 4); strncpy (atom1, drvui->polyhedra[i].poly_l, 4); atom1[4] = 0; atom2[4] = 0; for (j = 0; j < strlen (atom1); j++) if (atom1[j] <= ' ') atom1[j] = 0; for (j = 0; j < strlen (atom2); j++) if (atom2[j] <= ' ') atom2[j] = 0; if (strlen (atom2)) { // polyvert command if 'to' atom fprintf (out, "polyvert %s %s %6.3f %s\n", atom1, atom2, drvui->polyhedra[i].poly_size, string); } else if (drvui->polyhedra[i].poly_min > 0.005) { // shell command if minimum distance specified fprintf (out, "shell %s %6.3f %6.3f %s\n", atom1, drvui->polyhedra[i].poly_min, drvui->polyhedra[i].poly_size, string); } else { // polysz command fprintf (out, "polysz %s %6.3f %s\n", atom1, drvui->polyhedra[i].poly_size, string); } } } // add polyedge commands for (i = 1; i < drvui->npoly; i++) { if (drvui->polyhedra[i].poly_fn == Frame_No) { if (drvui->polyhedra[i].poly_rad_edge > 0.0f) { char atom1[5]; strncpy (atom1, drvui->polyhedra[i].poly_l, 4); atom1[4] = 0; for (j = 0; j < strlen (atom1); j++) if (atom1[j] <= ' ') atom1[j] = 0; fprintf (out, "polyedge %s %6.3f %s\n", atom1, drvui->polyhedra[i].poly_rad_edge, drvui->polyhedra[i].poly_col_edge); } } } } // add plane commands if (drvui->nplane > 1) { for (i = 1; i < drvui->nplane; i++) { if (drvui->planes[i].plane_fn == Frame_No) { char atom1[5]; strncpy (string, drvui->planes[i].plane_col, 39); string[39] = 0; for (j = 0; j < strlen (string); j++) if (string[j] < ' ') string[j] = 0; strncpy (atom1, drvui->planes[i].plane_l, 4); atom1[4] = 0; for (j = 0; j < strlen (atom1); j++) if (atom1[j] <= ' ') atom1[j] = 0; fprintf (out, "plane %s %6.3f %s\n", atom1, drvui->planes[i].plane_size, string); } } } // add lonepair command(s) if (drvui->ncone > 1) { for (i = 1; i < drvui->ncone; i++) { char atom[5]; if (drvui->cones[i].cone_fn == Frame_No) { strncpy (string, drvui->cones[i].col_cone, 39); string[39] = 0; for (j = 0; j < strlen (string); j++) if (string[j] < ' ') string[j] = 0; strncpy (atom, drvui->cones[i].cone_l1, 4); atom[4] = 0; for (j = 0; j < strlen (atom); j++) if (atom[j] <= ' ') atom[j] = 0; fprintf (out, "lonepair %s %d %6.3f %6.3f %6.3f %s\n", atom, drvui->cones[i].numlonepairs, drvui->cones[i].cone_height, drvui->cones[i].cone_min, drvui->cones[i].cone_max, string); } } } // add labeltext command(s) if (drvui->nlabel > 1) { for (i = 1; i < drvui->nlabel; i++) { if (drvui->labels[i].label_fn == Frame_No) { if (!strcmp (drvui->labels[i].label_label, "triple_vect")) { fprintf (out, "vectors %.3f %.3f %.3f\n", offset[0], offset[1], offset[2]); } else { fprintf (out, "labeltext %6.3f %6.3f %6.3f %s\n", drvui->labels[i].label_x[0], drvui->labels[i].label_x[1], drvui->labels[i].label_x[2], drvui->labels[i].label_label); } } } } // add pack commands for this frame if (packflag) { fprintf (out, "pack %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n", drvui->frames[Frame_No].cryst_lim[0], drvui->frames[Frame_No].cryst_lim[3], drvui->frames[Frame_No].cryst_lim[1], drvui->frames[Frame_No].cryst_lim[4], drvui->frames[Frame_No].cryst_lim[2], drvui->frames[Frame_No].cryst_lim[5]); } // add clip commands for this frame if (clipflag) { fprintf (out, "clip %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n", drvui->frames[Frame_No].clip_lim[0], drvui->frames[Frame_No].clip_lim[3], drvui->frames[Frame_No].clip_lim[1], drvui->frames[Frame_No].clip_lim[4], drvui->frames[Frame_No].clip_lim[2], drvui->frames[Frame_No].clip_lim[5]); } if (Map_Info.info_valid) { if (drvui->modulated != 0) fprintf (out, "mapregion %.4f %.4f %.4f %.4f %.4f %.4f %.4f %.4f %.4f\n", drvui->frames[Frame_No].map_lim[0], drvui->frames[Frame_No].map_lim[3], drvui->frames[Frame_No].map_lim[1], drvui->frames[Frame_No].map_lim[4], drvui->frames[Frame_No].map_lim[2], drvui->frames[Frame_No].map_lim[5], drvui->frames[Frame_No].map_lim[6], drvui->frames[Frame_No].map_lim[7], drvui->frames[Frame_No].map_lim[8]); else fprintf (out, "mapregion %.4f %.4f %.4f %.4f %.4f %.4f\n", drvui->frames[Frame_No].map_lim[0], drvui->frames[Frame_No].map_lim[3], drvui->frames[Frame_No].map_lim[1], drvui->frames[Frame_No].map_lim[4], drvui->frames[Frame_No].map_lim[2], drvui->frames[Frame_No].map_lim[5]); if (drvui->frames[Frame_No].slice >0) fprintf (out, "mapslice %.3f %.3f %.3f %.3f %.3f %.3f %d\n", drvui->frames[Frame_No].mapslice[0], drvui->frames[Frame_No].mapslice[1], drvui->frames[Frame_No].mapslice[2], drvui->frames[Frame_No].mapnorm[0], drvui->frames[Frame_No].mapnorm[1], drvui->frames[Frame_No].mapnorm[2], drvui->frames[Frame_No].slice); } // add atomic property value lines if (drvui->natprop > 1) { for (i = 1; i < drvui->natprop; i++) { if (drvui->atprops[i].atprop_fn == Frame_No) { if (drvui->atprops[i].atprop_n == -1) { fprintf (out, "values %s * %6.3f\n", drvui->atprops[i].atprop_l, drvui->atprops[i].radius); } else { fprintf (out, "values %s %d %6.3f\n", drvui->atprops[i].atprop_l, drvui->atprops[i].atprop_n, drvui->atprops[i].radius); } } } } } void Update_Str (int overwrite) { // routine to update the tmp file with the new values from the widgets // if 'overwrite' is true, delete the str file and move (rename) the tmp file to str FILE *inp; FILE *out; char string[256]; char temp_out[256]; static const char *surftypes[3] = { "mesh", "solid", "dots"}; int i; int Upd_magnification = 1; int Upd_depthcue = 1; int Upd_molcomp = 1; int Upd_ellipsoids = 1; int Upd_cutout = 1; int Upd_list = 1; int Upd_vrml = 1; int Upd_orthographic = 1; int Upd_axislines = 1; int Upd_box = 1; int Upd_edges = 1; int Upd_polytolerance = 1; int Upd_background = 1; int Frame_No; int Upd_finish = 1; int Upd_xyzoff = 1; int copy_end = 0; Frame_No = 1; inp = fopen (drvui->Cur_Temp, "r"); // open the existing file if (!inp) return; strcpy (temp_out, drvui->Cur_Temp); strcat (temp_out, "a"); if (!(out = fopen (temp_out, "w"))) { // open a temp file fclose (inp); Error_Box ("Unable to open temporary file."); return; } while (1) { fgets (string, 256, inp); trim_string (string, 256); if (feof (inp) != 0) break; /* see if we need to preserve the terminal END of an inlined dataset */ if (strstr (string, "inline") || strstr (string, "INLINE")) { if (strstr (string, "shelx") || strstr (string, "shakal") || strstr (string, "schakal")) copy_end = 1; if (strstr (string, "SHELX") || strstr (string, "SHAKAL") || strstr (string, "SCHAKAL")) copy_end = 1; } if (copy_end == 1) { // for shelx data, hklf is as good as end if (strstr (string, "HKLF") || strstr (string, "hklf")) copy_end = 0; } if (!strncmp (string, "end", 3) || !strncmp (string, "END", 3)) { if (copy_end == 0) strcpy (string, ""); else copy_end = 0; } if (strncmp (string, "frame", 5) == 0) { Update_Objects (Frame_No, out); // update stuff for this frame Frame_No++; } // // update lines containing information contained in widgets // magnification, depthcue, molcomp, ellipsoids, cutout, list, pack // view, vrml, orthographic, vectors, axislines, box, edges // phong, origin, polytolerance, background, clip, bond, special // polysz, plane, polyvert, shell, sphere, lonepair, slab, noshadow // arrow, mag_trans, ellipcolor, dash, phong, mapcontour, mapcontour2d, // labeltext, mapread, mapregion, xyzoff, labelscale, import cif, // lookat -> view if (strncmp (string, "magnification", 13) == 0) { if (fabs (Magnification - 1.0) > 0.001) { sprintf (string, "magnification %6.2f", Magnification); Upd_magnification = 0; } else { strcpy (string, ""); } } if (strncmp (string, "depthcue", 8) == 0) { if (DepthCue > 0.001) { sprintf (string, "depthcue %6.3f", DepthCue); Upd_depthcue = 0; } else { strcpy (string, ""); } } if (strncmp (string, "molcomp", 7) == 0) { if (drvui->mol_d > 0.0f) { sprintf (string, "molcomp %6.2f", drvui->mol_d); Upd_molcomp = 0; } else strcpy (string, ""); } if (strncmp (string, "ellipsoids", 10) == 0) { if (drvui->do_ellipsoids) sprintf (string, "ellipsoids %6.2f", drvui->Ellipsoid_Prob); else strcpy (string, ""); Upd_ellipsoids = 0; } if (strncmp (string, "cutout", 6) == 0) { if (strlen (drvui->Cutout_color) != 0) { sprintf (string, "cutout %s", drvui->Cutout_color); Upd_cutout = 0; } else strcpy (string, ""); } if (strncmp (string, "list", 4) == 0) { if (fabs (printdist - 3.5) > 0.001) { sprintf (string, "list %6.2f", printdist); Upd_list = 0; } else strcpy (string, ""); } if (strncmp (string, "pack", 4) == 0) { strcpy (string, ""); } if (strncmp (string, "slab", 4) == 0) { strcpy (string, ""); } if (strncmp (string, "view", 4) == 0) { strcpy (string, ""); } if (strncmp (string, "vrml", 4) == 0) { Upd_vrml = 0; if (Vrml2 == 0) sprintf (string, "vrml1"); else sprintf (string, "vrml97"); } if (strncmp (string, "orthographic", 12) == 0) { if (M_cameras == 0) { sprintf (string, "orthographic"); Upd_orthographic = 0; } else strcpy (string, ""); } if (strncmp (string, "vectors", 7) == 0) { strcpy (string, ""); } if (strncmp (string, "polyedge", 8) == 0) { strcpy (string, ""); } if (strncmp (string, "axislines", 9) == 0) { sprintf (string, "axislines %6.2f %s", drvui->Ellipaxis_width, drvui->Ellipaxis_color); Upd_axislines = 0; } if (strncmp (string, "box", 3) == 0) { sprintf (string, "box %6.3f %s", rad_cell, drvui->col_cell); Upd_box = 0; } if (strncmp (string, "edges", 5) == 0) { if (edges) { sprintf (string, "edges %6.2f %s", drvui->rad_edge, drvui->col_edge); Upd_edges = 0; } else strcpy (string, ""); } if (strncmp (string, "origin", 6) == 0) strcpy (string, ""); if (strncmp (string, "polytolerance", 13) == 0) { if (drvui->polylimit > 0.105) { sprintf (string, "polytolerance %6.2f", drvui->polylimit); Upd_polytolerance = 0; } else strcpy (string, ""); } if (strncmp (string, "background", 10) == 0) { sprintf (string, "background %s", drvui->col_bg); Upd_background = 0; } if (strncmp (string, "finish", 6) == 0) { sprintf (string, "finish %6.2f %6.2f %6.2f %6.2f", drvui->ambient, drvui->diffuse, drvui->specular, drvui->roughness); Upd_finish = 0; } if (strncmp (string, "clip", 4) == 0) strcpy (string, ""); if (strncmp (string, "bond", 4) == 0) strcpy (string, ""); if (strncmp (string, "dash", 4) == 0) strcpy (string, ""); if (strncmp (string, "special", 7) == 0) strcpy (string, ""); if (strncmp (string, "polysz", 6) == 0) strcpy (string, ""); if (strncmp (string, "plane", 5) == 0) strcpy (string, ""); if (strncmp (string, "polyvert", 8) == 0) strcpy (string, ""); if (strncmp (string, "shell", 5) == 0) strcpy (string, ""); if (strncmp (string, "sphere", 6) == 0) strcpy (string, ""); if (strncmp (string, "lonepair", 8) == 0) strcpy (string, ""); if (strncmp (string, "noshadow", 8) == 0) strcpy (string, ""); if (strncmp (string, "arrow", 5) == 0) strcpy (string, ""); if (strncmp (string, "mag_trans", 9) == 0) strcpy (string, ""); if (strncmp (string, "ellipcolor", 10) == 0) strcpy (string, ""); if (strncmp (string, "phong", 5) == 0) strcpy (string, ""); if (strncmp (string, "mapcontour", 10) == 0) strcpy (string, ""); if (strncmp (string, "labeltext", 9) == 0) strcpy (string, ""); if (strncmp (string, "mapread", 7) == 0) strcpy (string, ""); if (strncmp (string, "mapregion", 9) == 0) strcpy (string, ""); if (strncmp (string, "mapslice", 8) == 0) strcpy (string, ""); if (strncmp (string, "xyzoff", 6) == 0) { Upd_xyzoff = 0; drvui->origin1_flag = 0; } if (strncmp (string, "labelscale", 10) == 0) { strcpy (string, ""); } if (strncmp (string, "lookat", 6) == 0) { strcpy (string, ""); } if (strncmp (string, "nolabels", 8) == 0) { strcpy (string, ""); } if (strncmp (string, "average", 7) == 0) { strcpy (string, ""); } if (strncmp (string, "phaseshift", 10) == 0) { strcpy (string, ""); } if (strncmp (string, "occupancy", 9) == 0) { strcpy (string, ""); } if (strncmp (string, "aimsurf", 7) == 0) { strcpy (string, ""); } if (strncmp (string, "voids", 5) == 0) { strcpy (string, ""); } if (strncmp (string, "values", 6) == 0) { strcpy (string, ""); } if (strncmp (string, "import", 6) == 0 && strstr (string, "cif")) { char string2[5]; i = strlen (string) - 1; if (isdigit (string[i])) { // if number at end for (int j = i; j > i - 6; j--) { if (isspace (string[j])) { // strip off number string[j] = '\0'; break; } if (isalpha (string[j])) break; // unless it is attached to filename } } sprintf (string2, " %d", Block_CIF); strcat (string, string2); // add block number for CIF } if (strncmp (string, "rem xyzoff", 10) == 0) strcpy (string, ""); if (strncmp (string, "rem - following lines indicate", 30) == 0) strcpy (string, ""); if ((i = strlen (string)) > 0) if (string[i - 1] <= 13) string[i - 1] = 0; if ((i = strlen (string)) > 0) { if (string[i - 1] <= 13) string[i - 1] = 0; fprintf (out, "%s\n", string); } } fclose (inp); Update_Objects (Frame_No, out); // update last frame stuff // // Add parameters that are or may be generated by widgets but NOT in input file // if (drvui->noshadow) fprintf (out, "noshadow\n"); if (Labels == 0) fprintf (out, "nolabels\n"); if (fabs (Magnification - 1.0) > 0.001 && Upd_magnification) fprintf (out, "magnification %6.2f\n", Magnification); if (DepthCue > 0.001 && Upd_depthcue) fprintf (out, "depthcue %6.3f\n", DepthCue); if (drvui->mol_d > 0.0f && Upd_molcomp) fprintf (out, "molcomp %6.2f\n", drvui->mol_d); if (drvui->do_ellipsoids && Upd_ellipsoids) fprintf (out, "ellipsoids %6.2f\n", drvui->Ellipsoid_Prob); if (strlen (drvui->Cutout_color) != 0 && Upd_cutout) fprintf (out, "cutout %s\n", drvui->Cutout_color); if (fabs (printdist - 3.5) > 0.001 && Upd_list) fprintf (out, "list %6.2f\n", printdist); if (fabs (drvui->label_scale - 1.0) > 0.001) fprintf (out, "labelscale %.3f\n", drvui->label_scale); if (drvui->slab_con[0] > 0.) fprintf (out, "slab %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f " "%6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %d\n", drvui->slab_con[0], drvui->slab_con[1], drvui->slab_con[2], drvui->slab_con[3], drvui->slab_con[4], drvui->slab_con[5], drvui->slab_off[0], drvui->slab_off[1], drvui->slab_off[2], drvui->slab_rot[0], drvui->slab_rot[1], drvui->slab_rot[2], slabmode); fprintf (out, "view %6.1f %6.1f %6.1f\n", Xrot, Yrot, Zrot); if (Vrml2 == 0 && Upd_vrml == 1) fprintf (out, "vrml1\n"); if (M_cameras == 0 && Upd_orthographic) fprintf (out, "orthographic\n"); if ((drvui->Phong_Size != 1.0f) || (drvui->Phong_Value != 0.2f)) fprintf (out, "phong %6.2f %6.2f\n", drvui->Phong_Value, drvui->Phong_Size); if (Upd_axislines) fprintf (out, "axislines %6.2f %s\n", drvui->Ellipaxis_width, drvui->Ellipaxis_color); if (Upd_box) fprintf (out, "box %6.3f %s\n", rad_cell, drvui->col_cell); if (edges && Upd_edges) fprintf (out, "edges %6.2f %s\n", drvui->rad_edge, drvui->col_edge); if ((fabs (origin[0] - 0.5) > 0.0001) || (fabs (origin[1] - 0.5) > 0.0001) || (fabs (origin[2] - 0.5) > 0.0001)) fprintf (out, "origin %6.2f %6.2f %6.2f\n", origin[0], origin[1], origin[2]); if (drvui->polylimit > 0.105 && Upd_polytolerance) fprintf (out, "polytolerance %6.2f\n", drvui->polylimit); if (Upd_background) fprintf (out, "background %s\n", drvui->col_bg); if (Upd_finish) fprintf (out, "finish %6.2f %6.2f %6.2f %6.2f\n", drvui->ambient, drvui->diffuse, drvui->specular, drvui->roughness); if (drvui->do_ellipsoids) { for (i = 1; i < drvui->n_ellips; i++) { if (drvui->ellips[i].ell_type > 1000) { if (drvui->ellips[i].save_el_number != -1) fprintf (out, "ellipcolor %s %d %s\n", drvui->ellips[i].ellips_l, drvui->ellips[i].ellips_n, drvui->ellips[i].ellips_col); else { int j, haveit; haveit = 0; for (j = 1; j < i; j++) if (check_atom_name (drvui->ellips[i].ellips_l, drvui->ellips[j].ellips_l)) haveit = 1; if (haveit == 0) fprintf (out, "ellipcolor %s * %s\n", drvui->ellips[i].ellips_l, drvui->ellips[i].ellips_col); } } } } // add mapcontour and mapcontour2d commands if (drvui->numOfFourierContours) { for (i = 1; i <= drvui->numOfFourierContours; i++) { char type[6]; if (drvui->Fourier2d) { fprintf (out, "mapcontour2d %.3f %.3f %.3f %s", drvui->fourier[i].FourierContourLevel, drvui->fourier[i].FourierContourStep, drvui->fourier[i].FourierContourTop, drvui->fourier[i].FourierContourColor); if (strlen(drvui->fourier[i].FourierBackColor)) fprintf(out," %s\n",drvui->fourier[i].FourierBackColor); else fprintf(out, "\n"); } else { if (drvui->fourier[i].FourierContourSolid) strcpy (type, "solid"); else strcpy (type, "mesh"); fprintf (out, "mapcontour %.3f %s %s\n", drvui->fourier[i].FourierContourLevel, type, drvui->fourier[i].FourierContourColor); } } } // add mapread command if needed switch (FourierMapType) { case 1: strcpy (string, "mapread grd "); break; case 2: strcpy (string, "mapread stf "); break; case 3: strcpy (string, "mapread w2k "); break; case 4: strcpy (string, "mapread vsp "); break; case 5: strcpy (string, "mapread flp "); break; case 6: strcpy (string, "mapread fcf "); break; case 7: strcpy (string, "mapread dn6 "); break; case 8: strcpy (string, "mapread m80 "); break; case 9: strcpy (string, "mapread exc "); break; case 10: strcpy (string, "mapread m81 "); break; case 11: strcpy (string, "mapread xsf "); break; default: strcpy (string, ""); break; } if (strlen (string) > 0) { char res[20]; strcat (string, FourierFileName); if (FourierMapType == 6 || FourierMapType == 8) { // add calc type if (Map_Info.map_type == 1) strcat (string, " Fc"); else if (Map_Info.map_type == 2) strcat (string, " Fo-Fc"); else if (Map_Info.map_type == 3) strcat (string, " 2Fo-Fc"); else if (Map_Info.map_type == 4) strcat (string, " Fo2"); else strcat (string, " Fo"); } sprintf(res, " %i", Map_Info.res); strcat(string, res); fprintf (out, "%s\n", string); } // add options and parameters related to modulation if (drvui->modulated != 0) { if (drvui->modulated < 0) fprintf (out, "average\n"); if (drvui->phaseshift[0] + drvui->phaseshift[1] + drvui->phaseshift[2] > 0.0) fprintf (out, "phaseshift %.4f %.4f %.4f\n", drvui->phaseshift[0], drvui->phaseshift[1], drvui->phaseshift[2]); for (i = 0; i < natom; i++) if (drvui->atoms[i].min_occ > 0.) fprintf (out, "occupancy %s %d %.2f %.2f\n", drvui->atoms[i].atom_l, drvui->atoms[i].sv_atom_n, drvui->atoms[i].occupancy, drvui->atoms[i].min_occ); } // add surface-related options and parameters if (drvui->nsurf >1 ) { for (i = 1; i < drvui->nsurf; i++) fprintf(out,"aimsurf %s %d %s %s %s\n", drvui->surfatom[i], drvui->surfnum[i], drvui->surffile[i], surftypes[drvui->surftype[i]], drvui->surfcolor[i]); } if (drvui->voidflag != 0) { fprintf (out,"voids %d %.4f %d %d %d %s\n", drvui->voidflag, drvui->probesize, drvui->voidgrid[0], drvui->voidgrid[1], drvui->voidgrid[2], drvui->voidcolor); } // add special command (if needed) if (Omit->nomits > 0) { for (i = 0; i < Omit->nomits; i++) { fprintf (out, "special %d %d\n", Omit->omit1[i], Omit->omit2[i]); } } if (Upd_xyzoff && drvui->origin1_flag) fprintf (out, "rem xyzoff %.3f %.3f %.3f\n", -drvui->origin_offset[0], -drvui->origin_offset[1], -drvui->origin_offset[2]); if (fabs (drvui->Old_Xrot - Xrot) > 0.1) drvui->Str_File_Changed = 1; if (fabs (drvui->Old_Yrot - Yrot) > 0.1) drvui->Str_File_Changed = 1; if (fabs (drvui->Old_Zrot - Zrot) > 0.1) drvui->Str_File_Changed = 1; fprintf (out, "end\n"); if (fclose (out) != 0) { Error_Box ("Unable to update the working file!"); return; } if (!overwrite) { unlink (drvui->Cur_Temp); // delete the input file if (rename (temp_out, drvui->Cur_Temp)) { // rename temporary to working Error_Box ("Unable to update working file!"); return; } } else { unlink (drvui->Cur_File); // delete the str file if (rename (temp_out, drvui->Cur_File)) { // rename tmp to str Error_Box ("Unable to create revised str file!"); return; } drvui->Str_File_Changed = 0; } } void WriteConfig (void) { // write updated configuration file FILE *fname; char filename[256]; #ifdef WIN32 char profile[100]; OSVERSIONINFOEX osvi; memset (&osvi, 0, sizeof (OSVERSIONINFOEX)); osvi.dwOSVersionInfoSize = sizeof (OSVERSIONINFOEX); GetVersionEx ((OSVERSIONINFO *) & osvi); if (osvi.dwMajorVersion == 4) strcpy (profile, "c:"); else strcpy (profile, getenv ("USERPROFILE")); strcpy (filename, profile); strcat (filename, "\\"); strcat (filename, Configure_file); #else fl_filename_expand (filename, Configure_file); #endif fname = fopen (filename, "w"); if (!fname) { return; } fprintf (fname, "%s\n%s\n", drvui->DRAWxtl_Path, drvui->POV_Path); fprintf (fname, "%s\n%s\n", drvui->VRML_Path, drvui->EditName); fprintf (fname, "%s\n%s\n", drvui->FileViewName, drvui->POV_Options); fprintf (fname, "%s\n%s\n", drvui->Cur_File, drvui->Cur_Dir); fprintf (fname, "%s\n", drvui->POV_Include); fprintf (fname, "%s\n", drvui->LoadOnStartup); fprintf (fname, "%s\n", drvui->DefaultFinish); fprintf (fname, "%s\n", drvui->ProgramPath); if (drvui->autolabel == 0) fprintf (fname, "noautolabel\n"); else fprintf (fname, "autolabel\n"); fprintf (fname, "%d %d %.3f\n", drvui->Stereo, drvui->cross_eyed, drvui->stereo_base); fprintf (fname, "%d %d %d %d\n", drvui->mainWindow->x (), drvui->mainWindow->y (), drvui->mainWindow->w (), drvui->mainWindow->h ()); fprintf (fname, "povray %d vrml %d asy %d\n", doPOV, doVrml, doAsy); fprintf (fname, "%s\n", drvui->MSMS_Path); fprintf (fname, "%s\n", drvui->Mencoder_Path); fprintf (fname, "%s\n", drvui->FFmpeg_Path); fclose (fname); } QUAT XYZ_Rot_to_Q (double Xrot, double Yrot, double Zrot) { // routine to convert the X,Y,Z rotations into a quaternion float *axis; QUAT q1, q2, q3, qtemp, Rotq; axis = (float *) zalloc (3 * sizeof (float)); axis[0] = 1.0f; axis_to_quaternion (axis, (float) (Xrot / RAD), &q1); axis[0] = axis[2] = 0.0; axis[1] = 1.0f; axis_to_quaternion (axis, (float) (Yrot / RAD), &q2); axis[2] = 1.0f; axis[1] = axis[0] = 0.0; axis_to_quaternion (axis, (float) (Zrot / RAD), &q3); qmult (&q3, &q2, &qtemp); qmult (&qtemp, &q1, &Rotq); free (axis); return Rotq; } #if 0 void moveto_atom (int x, int y, int w, int h) { // picks the sphere at the current cursor position, moves the crosshair to it // and updates distance and angle from previous atom(s) int i, j; GLint viewport[4]; GLuint names, *ptr, minZ; GLuint *ptrNames = 0, numberOfNames = 0; int hits; int sphere, num; float cpx, cpy, cpz; float m[16]; float dot; char atnum[5]; int ellips; char cur_name_t[10]; float ratio = 1.0f * (float) w / (float) h; memset (selectBuf, 0, BUFSIZE); glGetIntegerv (GL_VIEWPORT, viewport); glPushMatrix (); glSelectBuffer (BUFSIZE, selectBuf); glRenderMode (GL_SELECT); glMatrixMode (GL_PROJECTION); glLoadIdentity (); gluPickMatrix (x, viewport[3] - y, viewport[2] / 100, viewport[3] / 100, viewport); if (M_cameras == 0) { if (w <= h) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); // view angle, aspect,near/far clip } glMatrixMode (GL_MODELVIEW); glInitNames (); glPushName (~0); glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix (&Rotq, m); glMultMatrixf (m); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; glCallList (drvui->crystalDL); glPopMatrix (); hits = glRenderMode (GL_RENDER); glFlush (); if (hits == 0) return; ptr = (GLuint *) selectBuf; minZ = 0xffffffff; for (i = 0; i < hits; i++) { names = *ptr; ptr++; if (*ptr < minZ && *(ptr + 2) != (GLuint) - 1) { numberOfNames = names; minZ = *ptr; ptrNames = ptr + 2; } ptr += names + 2; } if (numberOfNames == 0) return; ptr = ptrNames; sphere = *ptr; ptr++; num = *ptr; ellips = 0; if (sphere > 90000 && sphere / 100000 < drvui->n_ellips) { ellips = 1; sphere /= 100000; } else if (sphere >= drvui->nsphere) return; // not a sphere nvert = 0; // clear the vertex list for (j = 0; j < natom; ++j) { // loop through atoms if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if ((drvui->atoms[j].atom_n & 255) == sphere || ((drvui->atoms[j].atom_n >> 24) & 255) == sphere) find_all_in_box (j); } if (nvert == 0) return; cur_cen[0] = o_vert[3 * num]; cur_cen[1] = o_vert[3 * num + 1]; cur_cen[2] = o_vert[3 * num + 2]; if (cur_atom[3] > 0) { cur_atom[0] = cur_atom[1]; cur_atom[1] = cur_atom[2]; cur_atom[2] = cur_atom[3]; strcpy (cur_name[0], cur_name[1]); strcpy (cur_name[1], cur_name[2]); strcpy (cur_name[2], cur_name[3]); } i = 0; if (ellips == 0) { for (j = 0; j < 4; j++) { if (drvui->spheres[sphere].sphere_l[j] != ' ') cur_name_t[i++] = drvui->spheres[sphere].sphere_l[j]; } } else { for (j = 0; j < 4; j++) { if (drvui->ellips[sphere].ellips_l[j] != ' ') cur_name_t[i++] = drvui->ellips[sphere].ellips_l[j]; } } cur_name_t[i] = '\0'; sprintf (atnum, "%d", drvui->atoms[drvui->orig_atom_no[num]].sv_atom_n); strcat (cur_name_t, atnum); if (cur_atom[0] <= 0) { cur_atom[0] = i; strcpy (cur_name[0], cur_name_t); } else if (cur_atom[1] <= 0) { cur_atom[1] = i; dist12 = dist (cur_atom[0], cur_atom[1]); strcpy (cur_name[1], cur_name_t); } else if (cur_atom[2] <= 0) { cur_atom[2] = i; strcpy (cur_name[2], cur_name_t); dist12 = dist (cur_atom[0], cur_atom[1]); dist23 = dist (cur_atom[1], cur_atom[2]); if (dist12 == 0.0f || dist23 == 0.0f || cur_atom[2] == cur_atom[0]) { ang123 = 0.0f; } else { dot = dot0_3d (s_vert[3 * cur_atom[1]], s_vert[3 * cur_atom[1] + 1], s_vert[3 * cur_atom[1] + 2], s_vert[3 * cur_atom[0]], s_vert[3 * cur_atom[0] + 1], s_vert[3 * cur_atom[0] + 2], s_vert[3 * cur_atom[2]], s_vert[3 * cur_atom[2] + 1], s_vert[3 * cur_atom[2] + 2]); float temp = dot / (dist12 * dist23); if (temp > 1.0f) temp = 1.0f; if (temp < -1.0f) temp = -1.0f; ang123 = (float) (acos (temp) * RAD); } } else { float v1[3], v2[3], v0[3], p1[3], p2[3]; int j; cur_atom[3] = i; strcpy (cur_name[3], cur_name_t); dist23 = dist (cur_atom[1], cur_atom[2]); dist34 = dist (cur_atom[2], i); for (j = 0; j < 3; j++) { v0[j] = s_vert[3 * cur_atom[0] + j] - s_vert[3 * cur_atom[1] + j]; v1[j] = s_vert[3 * cur_atom[1] + j] - s_vert[3 * cur_atom[2] + j]; v2[j] = s_vert[3 * cur_atom[2] + j] - s_vert[3 * cur_atom[3] + j]; } if (dist23 == 0.0f || dist34 == 0.0f) ang234 = 0.0f; else { dot = vdot (v1, v2); float temp = -dot / (dist23 * dist34); if (temp > 1.0f) temp = 1.0f; if (temp < -1.0f) temp = -1.0f; ang234 = (float) (acos (temp) * RAD); } vcross (v0, v1, p1); vcross (v2, v1, p2); if (vlength (p1) < 0.1f || vlength (p2) < 0.1f) { torsion_ang = 0.0f; return; } torsion_ang = -vdot (p1, p2) / (vlength (p1) * vlength (p2)); if (torsion_ang < -1.0f) torsion_ang = -1.0f; if (torsion_ang > 1.0f) torsion_ang = 1.0f; torsion_ang = (float) (acos (torsion_ang) * RAD); if (vdot (p1, v2) > 0.0f) // set the sign torsion_ang *= -1.0f; } Fl::redraw (); } #endif int pick_label (int x, int y, int w, int h) { // picks the label at the current cursor position int i; GLint viewport[4]; GLuint names, *ptr, minZ; GLuint *ptrNames = 0, numberOfNames = 0; int hits; int label; float m[16]; int offset; float ratio = 1.0f * (float) w / (float) h; memset (selectBuf, 0, BUFSIZE); glGetIntegerv (GL_VIEWPORT, viewport); glPushMatrix (); glSelectBuffer (BUFSIZE, selectBuf); glRenderMode (GL_SELECT); glMatrixMode (GL_PROJECTION); glLoadIdentity (); offset = (int) (100.0f / gl_size); gluPickMatrix (x + offset, viewport[3] - y + offset, 25, 25, viewport); if (M_cameras == 0) { if (w <= h) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17, ratio, 0.01, 1000.); // view angle, aspect,near/far clip } glMatrixMode (GL_MODELVIEW); glInitNames (); glPushName (~0); glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix (&Rotq, m); glMultMatrixf (m); for (drvui->frame_no = 1; drvui->frame_no <= drvui->max_frame; drvui->frame_no++) generate_gl_texts (); drvui->frame_no = drvui->max_frame; glPopMatrix (); hits = glRenderMode (GL_RENDER); glFlush (); if (hits == 0) return (0); ptr = (GLuint *) selectBuf; minZ = 0xffffffff; for (i = 0; i < hits; i++) { names = *ptr; ptr++; if (*ptr < minZ && *(ptr + 2) != (GLuint) - 1) { numberOfNames = names; minZ = *ptr; ptrNames = ptr + 2; } ptr += names + 2; } if (numberOfNames == 0) return (0); ptr = ptrNames; label = *ptr; //fprintf(stderr,"picked label no %d\n",label); if (label >= drvui->nlabel) return (0); // not a label ? //cur_cen[0]= drvui->label_x[label][0]; //cur_cen[1]= drvui->label_x[label][1]; //cur_cen[2]= drvui->label_x[label][2]; //Fl::redraw(); return (label); } DRAWxtl/source/DRAWxtl55/CrystalView.h0000644000076400001440000002115111505762234017131 0ustar fingerusers// $Id: CrystalView.h 1093 2010-12-20 21:48:21Z martin $ // // main header for DRAWxtl V5.5 - the GUI version // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // defines the main mindow class and the various data classes #ifndef CRYSTALVIEW_H #define CRYSTALVIEW_H 1 #include #include #include "Tb_Window.h" #include #include #if defined(__APPLE__) # include #else # include #endif #include #include #include #include #include "Flu_Spinner.h" #include "Flu_Combo_List.h" #include #include #include #include #ifndef max #define max(a,b) ((a) >= (b) ? (a) : (b)) #define min(a,b) ((a) <= (b) ? (a) : (b)) #endif class CrystalView:public Tb_Window { public: CrystalView (int x, int y, int w, int h, const char *t); void draw (void); void draw_overlay (void); ~CrystalView (); }; class BondParam { // class to hold bond screen parameters public: Fl_Window * Bond_Edit_Window; Fl_Text_Editor *Bond_Edit; Fl_Text_Buffer *BondBuffer; Fl_Text_Buffer *Bond_Output_Buffer; Flu_Combo_List *Bond_Combo; Fl_Input *New_Bond_From; Fl_Input *New_Bond_To; Fl_Input *New_Bond_Dia; Fl_Input *New_Bond_Min; Fl_Input *New_Bond_Max; Fl_Input *New_Bond_Dashes; Fl_Output *BondInstr; Fl_Output *BondInstr1; Fl_Output *BondInstr2; Flu_Combo_List *New_Bond_Color; Fl_Radio_Button *New_Bond_Style; Fl_Button *New_Bond_Add; Fl_Button *New_Bond_Remove; Flu_Combo_List *Frame_No; }; class LonePairParam { // class to hold lone-pair screen parameters public: Fl_Window * LonePair_Edit_Window; Fl_Text_Editor *LonePair_Edit; Fl_Text_Buffer *LonePairBuffer; Flu_Combo_List *LonePair_Combo; Fl_Input *Number; Fl_Input *Height; Fl_Input *Radius1; Fl_Input *Radius2; Fl_Output *LonePairInst; Fl_Output *LonePairInst1; Fl_Output *LonePairInst2; Flu_Combo_List *LonePair_Color; Fl_Button *LonePair_Add; Fl_Button *LonePair_Remove; Flu_Combo_List *Frame_No; }; class MapsParam { // class to hold map parameters public: Fl_Window * Maps_Edit_Window; Fl_Text_Buffer *MapsBuffer; Fl_Button *Map_Browse; Fl_Button *Map_Info; Fl_Output *MapsInstr; Fl_Output *MapsInstr1; Fl_Output *MapsInstr2; Fl_Input *Level; Fl_Input *Step; Fl_Input *Top; Flu_Combo_List *Type; Flu_Combo_List *Color; Fl_Output *Filename; Fl_Button *MapCalc; Flu_Combo_List *MapCalcType; Flu_Combo_List *MapType; Fl_Input *XMin; Fl_Input *YMin; Fl_Input *ZMin; Fl_Input *XMax; Fl_Input *YMax; Fl_Input *ZMax; Fl_Input *Resolution; Flu_Spinner *X4; Flu_Spinner *X5; Flu_Spinner *X6; Fl_Button *New_Map_Add; Fl_Button *New_Map_Remove; Fl_Button *Add_Button; Fl_Button *Remove_Button; Flu_Combo_List *Frame_No; }; class SliceParam { // class to hold map slice parameters public: Fl_Window * Slice_Edit_Window; Fl_Input *New_x; Fl_Input *New_y; Fl_Input *New_z; Fl_Input *New_nx; Fl_Input *New_ny; Fl_Input *New_nz; Fl_Input *New_type; Fl_Check_Button *Legend; Flu_Combo_List *Frame_No; }; class AutomationParam { // class to hold automation parameters public: Fl_Window * Automation_Edit_Window; Fl_Input *t_start; Fl_Input *t_end; Fl_Input *t_step; Fl_Input *width; Fl_Input *height; Fl_Input *fps; Fl_Input *POV_Filename; Fl_Radio_Button *NoMovie; Fl_Radio_Button *Mencoder; Fl_Radio_Button *Ffmpeg; Fl_Radio_Button *FfmpegG; Fl_Check_Button *keeptemps; Fl_Button *Go; Fl_Button *Abort; Fl_Button *Close; }; class SurfParam { // class to hold map parameters public: Fl_Window * Surfaces_Edit_Window; Fl_Text_Buffer *AimSurfBuffer; Fl_Output *AimSurfInstr; Fl_Output *AimSurfInstr1; Fl_Output *AimSurfInstr2; Flu_Combo_List *AimSurfType; Flu_Combo_List *AimSurfColor; Flu_Combo_List *AimSurf_Combo; Fl_Input *AimFile; Flu_Combo_List *SurfType; Flu_Combo_List *SurfColor; Fl_Input *Probe; Fl_Input *GridX; Fl_Input *GridY; Fl_Input *GridZ; Fl_Text_Buffer *SurfBuffer; Fl_Output *SurfInstr; Fl_Output *SurfInstr1; Fl_Output *SurfInstr2; Flu_Combo_List *Surf_Combo; Fl_Input *Radius; Fl_Button *New_AimSurf_Add; Fl_Button *New_AimSurf_Remove; Fl_Button *Add_Button; Fl_Button *Remove_Button; Fl_Button *Add_Button2; Fl_Button *Remove_Button2; Flu_Combo_List *Frame_No; }; class ModParam { // class to hold modulation parameters public: Fl_Window * Mods_Edit_Window; Flu_Spinner *Mod_t0; Flu_Spinner *Mod_t1; Flu_Spinner *Mod_t2; Fl_Check_Button *Mod_average; Fl_Text_Editor *Occ_Edit; Fl_Text_Buffer *Occ_Buffer; Fl_Output *Occ_Instr; Fl_Output *Occ_Instr1; Flu_Combo_List *Occ_Combo; Fl_Input *New_Occ_Avg; Fl_Input *New_Occ_Min; Fl_Button *New_Occ_Add; Fl_Button *New_Occ_Remove; int saved_avg; float saved_t[3]; }; class PolyParam { // class to hold polyhedra screen parameters public: Fl_Window * Polyhedra_Edit_Window; Fl_Text_Editor *Polyhedra_Edit; Fl_Text_Buffer *PolyhedraBuffer; Fl_Text_Buffer *Polyhedra_Output_Buffer; Flu_Combo_List *Polyhedra_Combo; Fl_Input *New_Polyhedra_From; Fl_Input *New_Polyhedra_To; Fl_Input *New_Polyhedra_Min; Fl_Input *New_Polyhedra_Max; Fl_Input *New_Polyhedra_Transp; Flu_Combo_List *New_Polyhedra_Color; Fl_Input *Edge_Radius; Flu_Combo_List *Edge_Color; Fl_Input *Def_Edge_Radius; Flu_Combo_List *Def_Edge_Color; Fl_Button *New_Polyhedra_Add; Fl_Button *New_Polyhedra_Remove; Fl_Radio_Button *Polysz; Fl_Radio_Button *Polyvert; Fl_Radio_Button *Polyshell; Fl_Output *PolyInstr; Fl_Output *PolyInstr1; Fl_Output *PolyInstr2; Fl_Radio_Button *Plane; Flu_Combo_List *Frame_No; }; class SphereParam { // class to hold sphere screen parameters public: Fl_Window * Sphere_Edit_Window; Fl_Text_Editor *Sphere_Edit; Fl_Text_Buffer *SphereBuffer; Fl_Output *SphereInstr; Fl_Output *SphereInstr1; Fl_Output *SphereInstr2; Fl_Text_Buffer *Sphere_Output_Buffer; Flu_Combo_List *Sphere_Combo; Fl_Input *New_Sphere_Size; Flu_Combo_List *New_Sphere_Color; Fl_Button *New_Sphere_Add; Fl_Button *New_Sphere_Remove; Fl_Button *New_Sphere_Convert; Flu_Combo_List *Frame_No; }; class ConfigParm { // class to hold POV configuration parameters public: Fl_Window * ConfigWindow; Fl_Input *POVOptions; Fl_Input *POVPath; Fl_Input *POVIncludePath; Fl_Input *POVDefaultFinish; Fl_Check_Button *Stereo; Fl_Check_Button *StereoMesh; Fl_Check_Button *CrossEyed; Fl_Input *Stereo_Base; Fl_Input *MencoderPath; Fl_Input *FFmpegPath; }; class ConfigMiscParm { // class to hold miscellaneous configuration parameters public: Fl_Window * MiscConfigWindow; Fl_Check_Button *LoadLast; Fl_Check_Button *AutoLabel; Fl_Check_Button *doVrml; Fl_Check_Button *doPOV; Fl_Check_Button *doAsy; }; class ConfigMSMSParm { // class to hold MSMS configuration public: Fl_Window * MSMSConfigWindow; Fl_Input *MSMSPath; }; class OmitParam { // class to hold omit parameters public: int nomits; // number of omits int omit1[1000]; int omit2[1000]; }; class SlabParam { // class to hold slab edit parameters public: Fl_Window * SlabWindow; Fl_Input *Slab_A; Fl_Input *Slab_B; Fl_Input *Slab_C; Fl_Input *Slab_Alpha; Fl_Input *Slab_Beta; Fl_Input *Slab_Gamma; Fl_Input *Slab_Off_X; Fl_Input *Slab_Off_Y; Fl_Input *Slab_Off_Z; Fl_Input *Slab_Rot_X; Fl_Input *Slab_Rot_Y; Fl_Input *Slab_Rot_Z; Fl_Choice *Slab_Mode; }; class ArrowParam { // class to hold arrow parameters public: Fl_Window * ArrowWindow; Fl_Input *Px; Fl_Input *Py; Fl_Input *Pz; Fl_Input *Cx; Fl_Input *Cy; Fl_Input *Cz; Fl_Input *Aa; Fl_Input *Ba; Fl_Input *Ca; Fl_Input *Ab; Fl_Input *Bb; Fl_Input *Cb; Fl_Input *Ac; Fl_Input *Bc; Fl_Input *Cc; Fl_Input *Length; Fl_Input *Diameter; Fl_Output *ArrowInstr; Fl_Output *ArrowInstr1; Fl_Output *ArrowInstr2; Flu_Combo_List *Color; Fl_Text_Buffer *ArrowBuffer; Fl_Button *AddButton; Fl_Button *RemoveButton; Flu_Combo_List *Frame_No; }; #endif DRAWxtl/source/DRAWxtl55/cursor.cxx0000644000076400001440000002613111435051673016550 0ustar fingerusers// $Id: cursor.cxx 1003 2010-08-23 21:45:23Z martin $ // // cursor.cxx - routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes cursor support routines // // routines contained within this file: // // display_cursor_text - output the cursor position into the status line // draw_cursor - put the cursor on the screen // find_atom - find atom nearest the cursor position // find_proj_atom - find atom that projects closest to the cursor // move_cursor - move the cursor position #include "drawxtl.h" #include #include #include #include #include "draw_ext.h" #include #include "DRAWxtlViewUI.h" #include "CrystalView.h" #include "DRAWxtl_proto.h" void display_cursor_text (void) { char Text[500]; char text[100]; char text2[100]; char Text2[100]; char Text3[100]; if (!cur_show) return; strcpy (Text2, ""); strcpy (Text3, ""); if (!ReadFourMap) sprintf (Text, " Cursor: %.4f,%.4f,%.4f (step=%.2fA)", cur_cen[0], cur_cen[1], cur_cen[2], drvui->cur_step); else sprintf (Text, " Cursor: %.4f,%.4f,%.4f (step=%.2fA). Rho=%.3f", cur_cen[0], cur_cen[1], cur_cen[2], drvui->cur_step, InterpolateMap (cur_cen[0], cur_cen[1], cur_cen[2])); if (cur_atom[0] > 0) { sprintf (Text2, " Atoms 1.%s", cur_name[0]); } if (cur_atom[1] > 0) { sprintf (text2, " 2.%s", cur_name[1]); strcat (Text2, text2); sprintf (Text3, "\n d12=%6.3fA", dist12); if (cur_atom[2] > 0) { sprintf (text2, " 3.%s", cur_name[2]); strcat (Text2, text2); sprintf (text, ", d23=%6.3fA, a123=%5.2f", dist23, ang123); strcat (Text3, text); if (cur_atom[3] > 0) { sprintf (text2, " 4.%s", cur_name[3]); strcat (Text2, text2); sprintf (text, ", d34=%6.3fA, a234=%5.2f, tor1234=%5.2f", dist34, ang234, torsion_ang); strcat (Text3, text); } } } strcat (Text, Text2); strcat (Text, Text3); drvui->Cursor_pos->value (Text); if (drvui->Cursor_posW) update_cursor_window (); } void draw_cursor (void) { int i, j; float vert[3]; if (!cur_show) return; nvert = 0; /* initialize vertex list */ for (i = 0; i <= 2; ++i) { for (j = 0; j < 3; j++) vert[j] = cur_cen[j]; vert[i] = cur_cen[i] - 0.5f / drvui->lat_con[i]; add_vert_nc (vert); vert[i] = cur_cen[i] + 0.5f / drvui->lat_con[i]; add_vert_nc (vert); } glPushMatrix (); glDisable (GL_LIGHTING); glColor3f (1.0, 0.0, 0.0); glBegin (GL_LINES); glVertex3f (s_vert[0], s_vert[1], s_vert[2]); glVertex3f (s_vert[3], s_vert[4], s_vert[5]); glVertex3f (s_vert[6], s_vert[7], s_vert[8]); glVertex3f (s_vert[9], s_vert[10], s_vert[11]); glVertex3f (s_vert[12], s_vert[13], s_vert[14]); glVertex3f (s_vert[15], s_vert[16], s_vert[17]); glEnd (); glEnable (GL_LIGHTING); glPopMatrix (); } int find_atom (void) { int i, j; double distance = 1000.0, d; int closest = 0; nvert = 0; for (i = 0; i < natom; i++) find_all_in_box (i); for (j = 0; j < nvert; j++) { d = (o_vert[3 * j] - cur_cen[0]) * (o_vert[3 * j] - cur_cen[0]) + (o_vert[3 * j + 1] - cur_cen[1]) * (o_vert[3 * j + 1] - cur_cen[1]) + (o_vert[3 * j + 2] - cur_cen[2]) * (o_vert[3 * j + 2] - cur_cen[2]); if (d < distance) { distance = d; closest = j; } } cur_cen[0] = o_vert[3 * closest]; cur_cen[1] = o_vert[3 * closest + 1]; cur_cen[2] = o_vert[3 * closest + 2]; return closest; } int find_proj_atom (int x, int y) { int j, k; double distance = 1.0e15, d; int closest = 0; int clipped = 0; GLdouble winX, winY, winZ; int saved_nvert = nvert; for (j = 0; j < natom; ++j) { // get all atoms in display box find_all_in_box (j); } for (j = saved_nvert; j < nvert; j++) { // loop through all atoms clipped = 0; if (clipflag == 1) { for (k = 0; k < 3; k++) if (o_vert[3 * j + k] < drvui->frames[drvui->frame_no].clip_lim[k] - 0.01f || o_vert[3 * j + k] > drvui->frames[drvui->frame_no].clip_lim[k + 3] + 0.01f) clipped = 1; } if (clipped == 1) continue; gluProject (s_vert[3 * j], s_vert[3 * j + 1], s_vert[3 * j + 2], modelMatrix, projMatrix, viewport, &winX, &winY, &winZ); d = ((float) x - winX) * ((float) x - winX) + ((float) y + winY - viewport[3]) * ((float) y + winY - viewport[3]); if (d < distance) { // find closest atom (in projection distance = d; closest = j; } } nvert = saved_nvert; cur_cen[0] = o_vert[3 * closest]; // set cursor to atom coordinates cur_cen[1] = o_vert[3 * closest + 1]; cur_cen[2] = o_vert[3 * closest + 2]; return closest; } void move_cursor (int axis, float inc_amt) { if (!cur_show) return; // cur_name[0][0] = '\0'; cur_cen[axis] += inc_amt * drvui->cur_step / drvui->lat_con[axis]; } void update_cursor_window (void) { char string[100], string2[30]; float centr2[3] = {0.0f, 0.0f, 0.0f}, centr3[3] = {0.0f, 0.0f, 0.0f}, centr4[3] = {0.0f,0.0f,0.0f}; int lastatom, i; float dist1 = 0.0f, dist2 = 0.0f, dist3 = 0.0f; float ang1 = 0.0f, ang2 = 0.0f; drvui->Cursor_posW->clear(); if (!cur_show) { sprintf (string, "Press 'c' to activate the cursor mode in the graphics area"); drvui->Cursor_posW->add (string); return; } sprintf (string, "Cursor position:\t\t%.4f\t%.4f\t%.4f", cur_cen[0], cur_cen[1], cur_cen[2]); drvui->Cursor_posW->add (string); sprintf (string, "Current step size\t%.2fA", drvui->cur_step); drvui->Cursor_posW->add (string); if (ReadFourMap) { sprintf (string, "Local rho value\t\t\t%.3f", InterpolateMap (cur_cen[0], cur_cen[1], cur_cen[2])); drvui->Cursor_posW->add (string); } drvui->Cursor_posW->add ("\n"); lastatom = -1; for (i = 0; i < 4; i++) if (cur_atom[i] > 0) lastatom++; switch (lastatom) { case 3: dist1=dist34; dist2=dist23; dist3=dist12; ang1=ang234; ang2=ang123; break; case 2: dist1=dist23; dist2=dist12; ang1=ang123; break; case 1: dist1=dist12; break; default: break; } if (lastatom > -1) { sprintf (string, "Current atom:\t%4s\t%.4f\t%.4f\t%.4f", cur_name[lastatom], o_vert[3 * cur_atom[lastatom]], o_vert[3 * cur_atom[lastatom] + 1], o_vert[3 * cur_atom[lastatom] + 2]); drvui->Cursor_posW->add (string); } strcpy (string,"\n"); drvui->Cursor_posW->add (string); drvui->Cursor_posW->add ("@-"); drvui->Cursor_posW->add (string); if (lastatom > 0) { sprintf (string, "Distance\t%4s-%4s\t\t\t%.3f",cur_name[lastatom],cur_name[lastatom-1],dist1); drvui->Cursor_posW->add (string); } if (lastatom > 1) { sprintf (string, "Angle\t%4s-%4s\t-%4s\t\t%.3f",cur_name[lastatom],cur_name[lastatom-1],cur_name[lastatom-2],ang1); drvui->Cursor_posW->add (string); } if (cur_atom[3] > 0) { sprintf (string, "Dihedral angle\t%4s-%4s\t-%4s\t-%4s\t%.3f", cur_name[3], cur_name[2], cur_name[1], cur_name[0], torsion_ang); drvui->Cursor_posW->add (string); sprintf (string, "Distance\t%4s-%4s\t\t\t%.3f", cur_name[1], cur_name[2], dist23); drvui->Cursor_posW->add (string); sprintf (string, "Distance\t%4s-%4s\t\t\t%.3f", cur_name[1], cur_name[0], dist12); drvui->Cursor_posW->add (string); sprintf (string, "Angle\t%4s-%4s\t-%4s\t\t%.3f", cur_name[2], cur_name[1], cur_name[0], ang2); drvui->Cursor_posW->add (string); } else if (cur_atom[2] > 0) { sprintf (string, "Distance\t%4s-%4s\t\t\t%.3f", cur_name[1], cur_name[2], dist23); drvui->Cursor_posW->add (string); } strcpy (string, "\n"); drvui->Cursor_posW->add (string); drvui->Cursor_posW->add ("@-"); drvui->Cursor_posW->add (string); if (lastatom > 0) { sprintf (string, "Distance Matrix\t%4s\t%4s", cur_name[lastatom], cur_name[lastatom - 1]); if (lastatom > 1) { sprintf (string2, "\t%4s", cur_name[lastatom - 2]); strcat (string, string2); } if (lastatom > 2) { sprintf (string2, "\t%4s", cur_name[lastatom - 3]); strcat (string, string2); } drvui->Cursor_posW->add (string); sprintf (string, "%4s\t-\t%5.3f", cur_name[lastatom], dist1); if (lastatom > 1) { sprintf (string2, "\t%5.3f", dist (cur_atom[lastatom], cur_atom[lastatom - 2])); strcat (string, string2); } if (lastatom > 2) { sprintf(string2, "\t%5.3f", dist(cur_atom[lastatom],cur_atom[lastatom - 3])); strcat (string, string2); } drvui->Cursor_posW->add (string); centr2[0] = (o_vert[3 * cur_atom[lastatom]] + o_vert[3 * cur_atom[lastatom - 1]]) / 2.0f; centr2[1] = (o_vert[3 * cur_atom[lastatom] + 1] + o_vert[3 * cur_atom[lastatom - 1] + 1] ) / 2.0f; centr2[2] = (o_vert[3 * cur_atom[lastatom] + 2] + o_vert[3 * cur_atom[lastatom - 1] + 2] ) / 2.0f; } if (lastatom > 1) { sprintf (string, "%4s\t%.3f\t-\t%.3f", cur_name[lastatom - 1], dist1, dist2); if (lastatom > 2) { sprintf (string2, "\t%5.3f", dist (cur_atom[lastatom - 1], cur_atom[lastatom - 3 ])); strcat (string, string2); } drvui->Cursor_posW->add (string); sprintf (string, "%4s\t%.3f\t%.3f\t-", cur_name[lastatom - 2], dist (cur_atom[lastatom], cur_atom[lastatom - 2]), dist (cur_atom[lastatom - 1], cur_atom[lastatom - 2 ])); if (lastatom > 2) { sprintf (string2, "\t%.3f", dist3); strcat (string, string2); } drvui->Cursor_posW->add (string); centr3[0] = (o_vert[3 * cur_atom[lastatom]] + o_vert[3 * cur_atom[lastatom - 1]] + o_vert[3 * cur_atom[lastatom - 2]]) / 3.0f; centr3[1] = (o_vert[3 * cur_atom[lastatom] + 1] + o_vert[3 * cur_atom[lastatom - 1] + 1] + o_vert[3 * cur_atom[lastatom - 2] + 1]) / 3.0f; centr3[2] = (o_vert[3 * cur_atom[lastatom] + 2] + o_vert[3 * cur_atom[lastatom - 1] + 2] + o_vert[3 * cur_atom[lastatom - 2] + 2]) / 3.0f; } if (lastatom > 2) { sprintf (string, "%4s\t%.3f\t%.3f\t%.3f\t-", cur_name[0], dist(cur_atom[lastatom], cur_atom[lastatom - 3]), dist(cur_atom[lastatom - 1], cur_atom[lastatom - 3]), dist3 ); drvui->Cursor_posW->add (string); centr4[0] = (o_vert[3 * cur_atom[0]] + o_vert[3 * cur_atom[1]] + o_vert[3 * cur_atom[2]] + o_vert[3 * cur_atom[3]]) / 4.0f; centr4[1] = (o_vert[3 * cur_atom[0] + 1] + o_vert[3 * cur_atom[1] + 1] + o_vert[3 * cur_atom[2] + 1] + o_vert[3 * cur_atom[3] + 1]) / 4.0f; centr4[2] = (o_vert[3 * cur_atom[0] + 2] + o_vert[3 * cur_atom[1] + 2] + o_vert[3 * cur_atom[2] + 2] + o_vert[3 * cur_atom[3] + 2]) / 4.0f; } strcpy (string, "\n"); drvui->Cursor_posW->add (string); drvui->Cursor_posW->add ("@-"); drvui->Cursor_posW->add (string); if (cur_atom[1] > 0) { sprintf (string, "Center of top 2 atoms\t\t%.4f\t%.4f\t%.4f", centr2[0], centr2[1], centr2[2]); drvui->Cursor_posW->add (string); } if (cur_atom[2] > 0) { sprintf (string, "Center of top 3 atoms\t\t%.4f\t%.4f\t%.4f", centr3[0], centr3[1], centr3[2]); drvui->Cursor_posW->add (string); } if (cur_atom[3] > 0) { sprintf (string, "Center of all 4 atoms\t\t%.4f\t%.4f\t%.4f", centr4[0], centr4[1], centr4[2]); drvui->Cursor_posW->add (string); } } DRAWxtl/source/DRAWxtl55/draw_ext.h0000644000076400001440000001451411516334070016472 0ustar fingerusers// $Id: draw_ext.h 1107 2011-01-19 23:53:52Z martin $ // /* draw_ext.h - external data definitions for DRAWxtl */ #include "DRAWxtlViewUI.h" #include "EditView.h" #include "Ellipsoids.h" extern DRAWxtlViewUI *drvui; extern int cur_show; extern CrystalView *crystal; extern ArrowParam *arrows; extern SlabParam *Slabs; extern Fl_Window *textwindow; extern Fl_Window *listwindow1; extern Fl_Window *listwindow2; extern Fl_Window *listwindow3; extern Fl_Window *listwindow4; extern Fl_Window *listwindow5; extern Fl_Window *helpwindow; extern Fl_Window *helpwindow1; extern Fl_Window *helpwindow2; extern Fl_Window *helpwindow3; extern Fl_Window *helpwindow4; extern Fl_Window *helpwindow5; extern Fl_Window *helpwindow6; extern Fl_Text_Buffer *helpbuf; extern Fl_Text_Buffer *helpbuf1; extern AutomationParam *Automate; extern BondParam *Bonds; extern PolyParam *Polyhedra; extern SphereParam *Spheres; extern ConfigParm *Configure; extern ConfigMiscParm *MiscConfigure; extern ConfigMSMSParm *MSMSConfigure; extern OmitParam *Omit; extern EditScreen *edtprm; extern Ellipsoids *ellipsoids; extern LonePairParam *LonePairs; extern MapsParam *Maps; extern SliceParam *Slice; extern SurfParam *Surf; extern ModParam *Modparms; extern GLuint selectBuf[BUFSIZE]; extern void *Edit_Str_Type; extern char Edit_title[128]; extern int Edit_changed; extern int Edit_loading; extern Fl_Text_Buffer *textbuf; extern Fl_Text_Buffer *textbuf1; extern Fl_Text_Buffer *textbuf2; extern Fl_Text_Buffer *textbuf3; extern Fl_Text_Buffer *textbuf4; //extern float gl_pos_x; //extern float gl_pos_y; //extern float gl_pos_z; extern float gl_size; extern void *Edit_Str_Type; extern QUAT Rotq; extern double Xrot, Yrot, Zrot; // Rotation angles extern double xmin, ymin, zmin; // Minimums extern double xmax, ymax, zmax; // Maximums extern Fl_Window *errorbox; extern int Edit_changed; extern int Edit_loading; /* global variables for atom lists */ extern int natom; /* number of different types of atoms */ extern int ncell; /* number of atoms in asymmetric unit */ extern float *xypos; /* master list fractional coordinates (modulated) */ extern float *xypos_nm; /* master list fractional coordinates (not modulated) */ extern float *o_vert; /* crystal coordinates of saved vertices (modulated) */ extern float *o_vert_nm; /* crystal coordinates of saved vertices (not modulated) */ extern float *s_vert; /* saved coordinates of vertices (modulated) */ extern int *vert_sym_no; /* saved symmetry operator number */ extern int *vert_sym_nos; /* saved symmetry operator number including sign */ extern int *poly_list; /* storage for polygon corner pointers */ extern int nvert; /* number of vertices in list */ extern int NvertM; /* number of vertices in master atom list */ /* global variables for polyhedra, planes and bonds */ extern int draw_list; /* number of items in polygon draw list */ extern int *vertex_list; /* storage for vertices about a cation */ extern int numb_list; /* number in polygon list */ extern int domolcomp; /* non-zero if molecule completion requested */ /* global variables that control size and orientation of output object */ extern GLdouble modelMatrix[16]; extern GLdouble projMatrix[16]; extern GLint viewport[4]; extern float DepthCue; /* scale for Z-dependent thickness of edges */ extern float boxlim[3]; /* half limits of plotting box */ extern float origin[3]; /* position of plotting origin */ extern double G_Rot[3][3]; /* Grand rotation matrix - transforms from Cartesian to picture */ extern float POV_Max[3]; /* Maximum limits of POV after rotation */ extern float POV_Min[3]; /* Minimum limits of POV after rotation */ extern int boxflag; /* Non-zero if 'bounds' command given */ extern int packflag; /* Non-zero if 'pack' command given */ extern int clipflag; /* Non-zero if 'clip' command given */ extern int docell; /* non-zero if unit-cell edges to be drawn */ extern int Display_axes; /* non-zero if axial triple to be drawn */ extern int Color_Warning; /* Warning flag for non-standard color */ extern float Magnification; /* Magnification factor for image */ extern float Scale; /* Scale of diagram */ extern float offset[3]; /* offset for vector triple */ extern float Text_Size; /* Size to make axis label text */ extern int Options; /* Place to save command-line options flags */ extern float rad_cell; /* radius of unit cell framebars */ extern int edges; /* draw thin black lines around the edges of polyhedra */ extern float xrot, yrot, zrot; /* view rotation angles */ extern int Unit_Cell; /* non-zero if unit cell to be drawn */ extern int no_comment; /* non-zero to inhibit comment lines in VRML */ extern int M_cameras; /* non-zero to inhibit multiple cameras */ extern int Vrml2; /* non-zero to generate VRML97 (VRML2) output */ extern int X3D; /* non-zero to write VRML2 in X3D-compatible syntax*/ extern int doVrml; /* non-zero to allow VRML output */ extern int doPOV; /* non-zero to allow povray output */ extern int doAsy; /* non-zero to allow asymptote output */ extern int clipflag; extern float printdist; /* Distance limit for tabulated output */ extern int Labels; /* True if labels should be output */ extern int slabmode; /* cutout: slab vertices */ extern float slabx1, slaby1, slabz1, slabx2, slaby2, slabz2; extern float slabx3, slaby3, slabz3, slabx4, slaby4, slabz4; extern float slabv[24]; /* openGL cursor stuff */ extern float cur_cen[3]; /* location of cursor (fractional coordinates) */ extern int cur_atom[4]; extern char cur_name[4][10]; extern float dist12; extern float dist23; extern float dist34; extern float ang123; extern float ang234; extern float torsion_ang; /* Fourier map stuff */ #include "drawmap.h" extern int ReadFourMap; /* true if a Fourier map has been read */ extern float *FourierPt; /* pointer to Fourier map contents */ extern float map_a, map_b, map_c, map_alpha, map_beta, map_gamma; /* cell dimensions for map */ extern int mapstep_a, mapstep_b, mapstep_c; /* map steps across unit cell */ extern float xMin, xMax, yMin, yMax, zMin, zMax; /* bounding box for map */ extern float x4Val, x5Val, x6Val; /* coordinates of map intersections with superspace */ extern float x4step, x5step, x6step; extern char FourierFileName[256]; extern int FourierMapType; extern int ShowMapLegend; extern struct MAP_INFO Map_Info; DRAWxtl/source/DRAWxtl55/Draw_Fl_Input.h0000644000076400001440000000050011241072504017334 0ustar fingerusers// $Id: Draw_Fl_Input.h 900 2009-08-13 20:00:45Z larry $ // #ifndef Draw_Fl_Input_h #define Draw_Fl_Input_h #include class Draw_Fl_Input:public Fl_Input { public: Draw_Fl_Input (int x, int y, int w, int h, const char *l = 0): Fl_Input (x, y, w, h, l) { } int handle (int e); }; #endif DRAWxtl/source/DRAWxtl55/Draw_Flu_Spinner.h0000644000076400001440000000056011241072504020046 0ustar fingerusers// $Id: Draw_Flu_Spinner.h 900 2009-08-13 20:00:45Z larry $ // #ifndef Draw_Flu_Spinner_h #define Draw_Flu_Spinner_h #include "Flu_Spinner.h" #include "Draw_Fl_Input.h" class Draw_Flu_Spinner:public Flu_Spinner { public: Draw_Flu_Spinner (int x, int y, int w, int h, const char *l = 0): Flu_Spinner (x, y, w, h, l) { } int handle (int e); }; #endif DRAWxtl/source/DRAWxtl55/draw_gbl.h0000644000076400001440000001326011516334067016441 0ustar fingerusers// $Id: draw_gbl.h 1107 2011-01-19 23:53:52Z martin $ // /* draw_gbl.h - global definitions for DRAWxtl */ #include "DRAWxtlViewUI.h" #include "EditView.h" #include "Ellipsoids.h" DRAWxtlViewUI *drvui; int cur_show = 0; CrystalView *crystal; ArrowParam *arrows; SlabParam *Slabs; Fl_Window *textwindow; Fl_Window *listwindow1; Fl_Window *listwindow2; Fl_Window *listwindow3; Fl_Window *listwindow4; Fl_Window *listwindow5; Fl_Window *helpwindow; Fl_Window *helpwindow1; Fl_Window *helpwindow2; Fl_Window *helpwindow3; Fl_Window *helpwindow4; Fl_Window *helpwindow5; Fl_Window *helpwindow6; Fl_Text_Buffer *helpbuf = NULL; Fl_Text_Buffer *helpbuf1 = NULL; AutomationParam *Automate = NULL; BondParam *Bonds = NULL; PolyParam *Polyhedra = NULL; SphereParam *Spheres = NULL; ConfigParm *Configure; ConfigMiscParm *MiscConfigure; ConfigMSMSParm *MSMSConfigure; OmitParam *Omit = NULL; EditScreen *edtprm = NULL; Ellipsoids *ellipsoids = NULL; LonePairParam *LonePairs = NULL; MapsParam *Maps = NULL; SliceParam *Slice = NULL; SurfParam *Surf = NULL; ModParam *Modparms = NULL; GLuint selectBuf[BUFSIZE]; Fl_Text_Buffer *textbuf = NULL; Fl_Text_Buffer *textbuf1 = NULL; Fl_Text_Buffer *textbuf2 = NULL; Fl_Text_Buffer *textbuf3 = NULL; Fl_Text_Buffer *textbuf4 = NULL; //float gl_pos_x = 0.0; //float gl_pos_y = 0.0; //float gl_pos_z = 0.0; float gl_size = 0.; void *Edit_Str_Type; QUAT Rotq; double Xrot, Yrot, Zrot; // Rotation angles double xmin, ymin, zmin; // Minimums double xmax, ymax, zmax; // Maximums Fl_Window *errorbox; int Edit_changed; int Edit_loading; /* global variables for atom lists */ int natom; /* number of different types of atoms */ int ncell; /* number of atoms in asymmetric unit */ float *xypos = NULL; /* master list of fractional coordinates (modulated) */ float *xypos_nm = NULL; /* master list of fractional coordinates (not modulated) */ float *o_vert = NULL; /* crystal coordinates of saved vertices (modulated) */ float *o_vert_nm = NULL; /* crystal coordinates of saved vertices (not modulated) */ float *s_vert = NULL; /* saved coordinates of vertices (modulated) */ int *vert_sym_no = NULL; /* saved symmetry operator number */ int *vert_sym_nos = NULL; /* saved symmetry operator number including sign */ int *poly_list = NULL; /* storage for polygon corner pointers */ int nvert; /* number of vertices in list */ int NvertM; /* number of vertices in master atom list */ /* global variables for polyhedra, planes and bonds */ int draw_list; // number of items in polygon draw list int *vertex_list = NULL; /* storage for vertices about a cation */ int numb_list; /* number in polygon list */ int domolcomp; /* non-zero if molecule completion requested */ /* global variables that control size and orientation of output object */ GLdouble modelMatrix[16]; GLdouble projMatrix[16]; GLint viewport[4]; float DepthCue; /* scale for Z-dependent thickness of edges */ float boxlim[3]; /* half limits of plotting box */ float origin[3]; /* position of plotting origin */ double G_Rot[3][3]; /* Grand rotation matrix - transforms from Cartesian to picture */ float POV_Max[3]; /* Maximum limits of POV after rotation */ float POV_Min[3]; /* Minimum limits of POV after rotation */ int boxflag; /* Non-zero if 'bounds' command given */ int packflag; /* Non-zero if 'pack' command given */ int clipflag; /* Non-zero if 'clip' command given */ int docell; // non-zero if unit-cell edges to be drawn int Display_axes; /* non-zero if axial triple to be drawn */ int Color_Warning; /* Warning flag for non-standard color */ float Magnification; // Magnification factor for image float Scale; /* Scale of diagram */ float offset[3]; /* offset for vector triple */ float Text_Size; /* Size to make axis label text */ int Options; /* Place to save command-line options flags */ float rad_cell; /* radius of unit cell framebars */ int edges; /* draw thin lines around the edges of polyhedra */ float xrot, yrot, zrot; /* view rotation angles */ int Unit_Cell; /* non-zero if unit cell to be drawn */ int no_comment; /* non-zero to inhibit comment lines in VRML */ int M_cameras; /* non-zero to inhibit multiple cameras */ int Vrml2; /* non-zero to generate VRML97 (VRML2) output */ int X3D; /* non-zero to write VRML2 in X3D-compatible syntax*/ int doVrml; /* non-zero to allow VRML output */ int doPOV; /* non-zero to allow povray output */ int doAsy; /* non-zero to allow asymptote output */ float printdist; /* Distance limit for tabulated output */ int Labels; /* True if labels should be output */ int slabmode; /* cutout: slab vertices */ float slabx1, slaby1, slabz1, slabx2, slaby2, slabz2; float slabx3, slaby3, slabz3, slabx4, slaby4, slabz4; float slabv[24]; float cur_cen[3]; /* location of cursor (fractional coordinates) */ int cur_atom[4]; /* sequence numbers of last four atoms under cursor */ char cur_name[4][10]; /* name of atom under cursor */ float dist12 = 0.0; float dist23 = 0.0; float dist34 = 0.0; float ang123 = 0.0; float ang234 = 0.0; float torsion_ang = 0.0; /* Fourier map stuff */ #include "drawmap.h" int ReadFourMap = 0; /* true if a Fourier map has been read */ float *FourierPt = NULL; /* pointer to Fourier map contents */ float map_a, map_b, map_c, map_alpha, map_beta, map_gamma; /* cell dimensions for map */ int mapstep_a, mapstep_b, mapstep_c; /* map steps across unit cell */ float xMin, xMax, yMin, yMax, zMin, zMax; /* bounding box for map */ float x4Val, x5Val, x6Val; /* coordinates of map intersection with superspace */ float x4step, x5step, x6step; char FourierFileName[256]; int FourierMapType; int ShowMapLegend; struct MAP_INFO Map_Info; DRAWxtl/source/DRAWxtl55/drawmap.cxx0000644000076400001440000012704311460411073016662 0ustar fingerusers// $Id: drawmap.cxx 1064 2010-10-22 19:38:20Z martin $ // // drawmap.cpp - routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes Fourier support routines // // routines contained within this file: // // generate_map - Generate Marching Cubes triangles from a map // InterpolateMap - interpolate map value // LookupMap - return the value of the mmap at one of the calculated points // Maximize_rho - position the cursor at the local maximum (Q & D routine) #include "drawxtl.h" #include #include #include #include #include #include "draw_ext.h" #include "drawmap.h" #include "DRAWxtlViewUI.h" #include "MC.h" #include "DRAWxtl_proto.h" /* *************************************************************************************** */ /* Generate Marching Cubes triangles from a map with contour minValue*/ /* *************************************************************************************** */ void generate_map (float minValue, int Solid, char *Color, char *BackColor) { int numOfTriangles; float step[3]; float Red, Green, Blue; int nxMin, nxMax, nyMin, nyMax, nzMin, nzMax; /* max and min steps along a, b & c */ int snx, sny, snz; /* number of steps along a, b & c */ unsigned int sny_snz; /* sny x snz */ int i, j, k, ijk, ijkmax, ii, jj; unsigned int ni, nj, nk, si, sj, sk, sni, snj, sind; mp4Vector *PointsList; float fvert[3], cvert[3]; TRIANGLE *pTriangles; char string[40]; char Color2[40]; float d1, d2, d3; int iproj = 0; int iMax; int jMax; int kMax; if (doVrml) { if (!drvui->fpoutv) { Error_Box ("Invalid vrml file path in drawmap."); return; } } if (!FourierPt) return; drvui->mainWindow->cursor (FL_CURSOR_WAIT); strcpy (string, Color); strcpy (Color2, Color); Transform_VRML_Color (string); Transform_POV_Color (Color2); (void) sscanf (string, "%f %f %f", &Red, &Green, &Blue); step[0] = 1.0f / (float) mapstep_a; step[1] = 1.0f / (float) mapstep_b; step[2] = 1.0f / (float) mapstep_c; nxMin = (int) (max (drvui->frames[drvui->frame_no].map_lim[0], drvui->frames[drvui->frame_no].cryst_lim[0]) * mapstep_a); nxMax = (int) (min (drvui->frames[drvui->frame_no].map_lim[3], drvui->frames[drvui->frame_no].cryst_lim[3]) * mapstep_a); nyMin = (int) (max (drvui->frames[drvui->frame_no].map_lim[1], drvui->frames[drvui->frame_no].cryst_lim[1]) * mapstep_b); nyMax = (int) (min (drvui->frames[drvui->frame_no].map_lim[4], drvui->frames[drvui->frame_no].cryst_lim[4]) * mapstep_b); nzMin = (int) (max (drvui->frames[drvui->frame_no].map_lim[2], drvui->frames[drvui->frame_no].cryst_lim[2]) * mapstep_c); nzMax = (int) (min (drvui->frames[drvui->frame_no].map_lim[5], drvui->frames[drvui->frame_no].cryst_lim[5]) * mapstep_c); snx = abs (nxMax - nxMin + 1); sny = abs (nyMax - nyMin + 1); snz = abs (nzMax - nzMin + 1); iMax = nxMax + 1; jMax = nyMax + 1; kMax = nzMax + 1; if (snx == 1) { iproj = 1; snx++; iMax++; } if (sny == 1) { iproj = 2; sny++; jMax++; } if (snz == 1) { iproj = 3; snz++; kMax++; } sny_snz = sny * snz; ijkmax= (int) (drvui->frames[drvui->frame_no].cryst_lim[3] * (mapstep_a-1)) * mapstep_b * mapstep_c + (int) (drvui->frames[drvui->frame_no].cryst_lim[4] * (mapstep_b-1)) * mapstep_c + (int) (drvui->frames[drvui->frame_no].cryst_lim[5] * (mapstep_c-1)); /* create a new set of Fourier points */ PointsList = (mp4Vector *) zalloc (sizeof (mp4Vector) * (snx + 1) * (sny + 1) * (snz + 1)); if (PointsList == NULL) { Error_Box ("Error allocating space for PointsList vectors."); return; } for (i = nxMin, si = 0; i <= iMax; i++, si++) { ni = i; ni = (5 * mapstep_a + ni) % mapstep_a; /* this will 'wrap' around any value (negative or positive) */ sni = si * sny_snz; fvert[0] = i * step[0]; if (iproj == 1) { ni = nxMin; fvert[0] = ni * step[0] + 0.001f; } for (j = nyMin, sj = 0; j <= jMax; j++, sj++) { nj = j; nj = (5 * mapstep_b + nj) % mapstep_b; snj = sj * snz; fvert[1] = j * step[1]; if (iproj == 2) { nj = nyMin; fvert[1] = nj * step[1] + 0.001f; } for (k = nzMin, sk = 0; k <= kMax; k++, sk++) { nk = k; nk = (5 * mapstep_c + nk) % mapstep_c; sind = sni + snj + sk; fvert[2] = k * step[2]; if (iproj == 3) { nk = nzMin; fvert[2] = nk * step[2] + 0.001f; } /* convert Fractional to Orthonormal Coords */ for (ii = 0; ii <= 2; ++ii) { /* convert vertex coordinates to Cartesian */ cvert[ii] = 0.0f; for (jj = 0; jj <= 2; ++jj) cvert[ii] += (float) drvui->b_mat[ii][jj] * (fvert[jj] - origin[jj]); } PointsList[sind].x = cvert[0]; PointsList[sind].y = cvert[1]; PointsList[sind].z = cvert[2]; ijk = ni * mapstep_b * mapstep_c + nj * mapstep_c + nk; if (ijk > ijkmax) ijk-=ijkmax; PointsList[sind].val = FourierPt[ijk]; } } } /* create contours from grid of points with matching cubes */ pTriangles = MC (snx - 1, sny - 1, snz - 1, step[0], step[1], step[2], minValue, PointsList, numOfTriangles); free (PointsList); if (numOfTriangles <= 0) return; glPushMatrix (); if (!drvui->frames[drvui->frame_no].slice) { if (!Solid) { glPolygonMode (GL_FRONT_AND_BACK, GL_LINE); glDisable (GL_LIGHTING); } else glMaterialf (GL_FRONT, GL_SHININESS, 0.0); /* disable shinyness */ glColor3f (Red, Green, Blue); glBegin (GL_TRIANGLES); for (i = 0; i < numOfTriangles; i++) { d1 = (pTriangles[i].p[0].x - pTriangles[i].p[1].x) * (pTriangles[i].p[0].x - pTriangles[i].p[1].x) + (pTriangles[i].p[0].y - pTriangles[i].p[1].y) * (pTriangles[i].p[0].y - pTriangles[i].p[1].y) + (pTriangles[i].p[0].z - pTriangles[i].p[1].z) * (pTriangles[i].p[0].z - pTriangles[i].p[1].z); d2 = (pTriangles[i].p[2].x - pTriangles[i].p[1].x) * (pTriangles[i].p[2].x - pTriangles[i].p[1].x) + (pTriangles[i].p[2].y - pTriangles[i].p[1].y) * (pTriangles[i].p[2].y - pTriangles[i].p[1].y) + (pTriangles[i].p[2].z - pTriangles[i].p[1].z) * (pTriangles[i].p[2].z - pTriangles[i].p[1].z); d3 = (pTriangles[i].p[2].x - pTriangles[i].p[0].x) * (pTriangles[i].p[2].x - pTriangles[i].p[0].x) + (pTriangles[i].p[2].y - pTriangles[i].p[0].y) * (pTriangles[i].p[2].y - pTriangles[i].p[0].y) + (pTriangles[i].p[2].z - pTriangles[i].p[0].z) * (pTriangles[i].p[2].z - pTriangles[i].p[0].z); // skip excursions completely across the cell when a contour reaches the edge if ((d1 > 5.*snx*snx* step[0] ) || (d2 > 5.*sny*sny* step[1]) || (d3 > 5.*snz*snz* step[2])) continue; if (minValue > 0) { if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", string); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); if (Solid) { fprintf (drvui->fpoutv, " appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s}\n", string); fprintf (drvui->fpoutv, " }\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); } else fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); } } if (doPOV) { if (!Solid) { if (d1 > 0.00001f) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y, pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y, pTriangles[i].p[1].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } if (d2 > 0.00001f) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[1].x, pTriangles[i].p[1].y, pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y, pTriangles[i].p[2].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } if (d3 > 0.00001f) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[2].x, pTriangles[i].p[2].y, pTriangles[i].p[2].z, pTriangles[i].p[0].x, pTriangles[i].p[0].y, pTriangles[i].p[0].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } } if (Solid) fprintf (drvui->fpoutp, "smooth_triangle {\n"); } for (j = 0; j < 3; j++) { if (Solid) glNormal3f (pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z); glVertex3f (pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); if (Solid && doPOV) { fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>,", pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>", pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z); } if (doVrml) fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f", pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); if (j < 2) { if (Solid && doPOV) fprintf (drvui->fpoutp, ","); if (doVrml) fprintf (drvui->fpoutv, ",\n"); } else { if (Solid && doPOV) { fprintf (drvui->fpoutp, "\n texture{pigment{color %s }}", Color2); if (BackColor) fprintf (drvui->fpoutp, "\n interior_texture{pigment{color %s }}\n }\n", BackColor); else fprintf(drvui->fpoutp, "\n }\n"); } if (doVrml) fprintf (drvui->fpoutv, "]\n"); } } // for (j... if (doAsy) { if (!Solid) fprintf (drvui->fpouta, "draw(pic, (%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--cycle,rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y,pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y,pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y,pTriangles[i].p[2].z, Red,Green,Blue,0.001*Scale); else fprintf (drvui->fpouta, "draw(pic, surface( (%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--cycle),rgb(%.2f,%.2f,%.2f));\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y,pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y,pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y,pTriangles[i].p[2].z, Red,Green,Blue); } if (doVrml) { if (Vrml2) { if (Solid) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,-1]\n solid FALSE\n convex" " TRUE\n creaseAngle 1.57075\n }\n }\n"); } else { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", string); } } else { if (Solid) { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,-1] }\n}\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedLineSet { coordIndex [0,1,2,-1] }\n}\n"); } } } } else { // if (minValue > 0) if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", string); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); if (Solid) { fprintf (drvui->fpoutv, " appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s}\n", string); fprintf (drvui->fpoutv, " }\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); } else fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); } } if (doPOV) { if (!Solid) { if (d1 > 0.00001f) { // skip zero length cylinder fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y, pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y, pTriangles[i].p[1].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } if (d2 > 0.00001f) { // skip zero length cylinder fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[1].x, pTriangles[i].p[1].y, pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y, pTriangles[i].p[2].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } if (d3 > 0.00001f) { // skip zero length cylinder fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", pTriangles[i].p[2].x, pTriangles[i].p[2].y, pTriangles[i].p[2].z, pTriangles[i].p[0].x, pTriangles[i].p[0].y, pTriangles[i].p[0].z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } } if (Solid) fprintf (drvui->fpoutp, "smooth_triangle {\n"); } for (j = 2; j >= 0; j--) { if (Solid) glNormal3f (pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z); glVertex3f (pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); if (Solid && doPOV) { fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>,", pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>", pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z); } if (doVrml) fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f", pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z); if (j > 0) { if (Solid && doPOV) fprintf (drvui->fpoutp, ","); if (doVrml) fprintf (drvui->fpoutv, ",\n"); } else { if (Solid && doPOV) { fprintf (drvui->fpoutp, "\n texture{pigment{color %s }}", Color2); if (BackColor) fprintf (drvui->fpoutp, "\n interior_texture{pigment{color %s }}\n }\n", BackColor); else fprintf(drvui->fpoutp, "\n }\n"); } if (doVrml) fprintf (drvui->fpoutv, "]\n"); } } if (doAsy) { if (!Solid) fprintf (drvui->fpouta, "draw(pic, (%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--cycle,rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y,pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y,pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y,pTriangles[i].p[2].z, Red,Green,Blue,0.001*Scale); else fprintf (drvui->fpouta, "draw(pic, surface( (%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f)--cycle),rgb(%.2f,%.2f,%.2f));\n", pTriangles[i].p[0].x, pTriangles[i].p[0].y,pTriangles[i].p[0].z, pTriangles[i].p[1].x, pTriangles[i].p[1].y,pTriangles[i].p[1].z, pTriangles[i].p[2].x, pTriangles[i].p[2].y,pTriangles[i].p[2].z, Red,Green,Blue); } if (doVrml) { if (Vrml2) { if (Solid) { fprintf (drvui->fpoutv, "}\n coordIndex [ 1,2,3,-1]\n solid FALSE\n convex TRUE\n" " creaseAngle 1.57075\n }\n }\n"); } else { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", string); } } else { if (Solid) { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [1,2,3,-1] }\n}\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedLineSet { coordIndex [1,2,3,-1] }\n}\n"); } } } } // if (minValue > 0) } glEnd (); if (!Solid) { glPolygonMode (GL_FRONT_AND_BACK, GL_FILL); glEnable (GL_LIGHTING); } } else { // 2D slices mpVector p0,p1; glPolygonMode (GL_FRONT_AND_BACK, GL_LINE); glDisable (GL_LIGHTING); glMaterialf (GL_FRONT, GL_SHININESS, 0.0); /* disable shinyness */ glColor3f (Red, Green, Blue); glBegin (GL_LINES); for (i = 0; i < numOfTriangles; i++) { d1 = (pTriangles[i].p[0].x - pTriangles[i].p[1].x) * (pTriangles[i].p[0].x - pTriangles[i].p[1].x) + (pTriangles[i].p[0].y - pTriangles[i].p[1].y) * (pTriangles[i].p[0].y - pTriangles[i].p[1].y) + (pTriangles[i].p[0].z - pTriangles[i].p[1].z) * (pTriangles[i].p[0].z - pTriangles[i].p[1].z); d2 = (pTriangles[i].p[2].x - pTriangles[i].p[1].x) * (pTriangles[i].p[2].x - pTriangles[i].p[1].x) + (pTriangles[i].p[2].y - pTriangles[i].p[1].y) * (pTriangles[i].p[2].y - pTriangles[i].p[1].y) + (pTriangles[i].p[2].z - pTriangles[i].p[1].z) * (pTriangles[i].p[2].z - pTriangles[i].p[1].z); d3 = (pTriangles[i].p[2].x - pTriangles[i].p[0].x) * (pTriangles[i].p[2].x - pTriangles[i].p[0].x) + (pTriangles[i].p[2].y - pTriangles[i].p[0].y) * (pTriangles[i].p[2].y - pTriangles[i].p[0].y) + (pTriangles[i].p[2].z - pTriangles[i].p[0].z) * (pTriangles[i].p[2].z - pTriangles[i].p[0].z); // skip excursions completely across the cell when a contour reaches the edge if ((d1 > 5.*snx*snx* step[0] ) || (d2 > 5.*sny*sny* step[1]) || (d3 > 5.*snz*snz* step[2])) continue; if (ContourFacet(pTriangles[i],&p0,&p1) == 2) { glVertex3f(p0.x,p0.y,p0.z); glVertex3f(p1.x,p1.y,p1.z); if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", string); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", p0.x,p0.y,p0.z); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", p1.x,p1.y,p1.z); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", string); } else { fprintf (drvui->fpoutv, "}\n IndexedLineSet { coordIndex [0,1,-1] }\n}\n"); } } if (doPOV) { if (fabs(p0.x-p1.x) > 0.00001f || fabs(p0.y-p1.y) > 0.00001f || fabs(p0.z-p1.z) >0.00001f) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", p0.x, p0.y,p0.z, p1.x,p1.y,p1.z, 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", Color2); } } if (doAsy) { if (fabs(p0.x-p1.x) > 0.00001f || fabs(p0.y-p1.y) > 0.00001f || fabs(p0.z-p1.z) >0.00001f) { fprintf (drvui->fpouta, " draw(pic, (<%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),\n", p0.x, p0.y,p0.z, p1.x,p1.y,p1.z); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",Red,Green,Blue); } } } } glEnd(); glPolygonMode (GL_FRONT_AND_BACK, GL_FILL); glEnable (GL_LIGHTING); } glPopMatrix (); free (pTriangles); /* free the contour array */ drvui->mainWindow->cursor (FL_CURSOR_DEFAULT); } /* interpolate rho on a 3-D grid */ float InterpolateMap (float x, float y, float z) { /* for simplicity, use weighting appropriate for a cubic grid (should be better than no interpolation) */ int ix, iy, iz; int ix1, iy1, iz1; float Xmin, Ymin, Zmin, Xmax, Ymax, Zmax, AvgRho; /* Compute the grid points on either size of x, then map those points onto the 3D array indices */ ix = ((int) (x * mapstep_a)); Xmin = ((float) ix) / mapstep_a; Xmax = ((float) (ix + 1)) / mapstep_a; ix = ((int) (x * mapstep_a)) % mapstep_a; ix1 = (ix + 1) % mapstep_a; /* ditto for y & z */ iy = ((int) (y * mapstep_b)); Ymin = ((float) iy) / mapstep_b; Ymax = ((float) (iy + 1)) / mapstep_b; iy = ((int) (y * mapstep_b)) % mapstep_b; iy1 = (iy + 1) % mapstep_b; iz = ((int) (z * mapstep_c)); Zmin = ((float) iz) / mapstep_c; Zmax = ((float) (iz + 1)) / mapstep_c; iz = ((int) (z * mapstep_c)) % mapstep_c; iz1 = (iz + 1) % mapstep_c; AvgRho = FourierPt[LookupMap (ix, iy, iz)] * (Xmax - x) * (Ymax - y) * (Zmax - z); AvgRho += FourierPt[LookupMap (ix1, iy, iz)] * (x - Xmin) * (Ymax - y) * (Zmax - z); AvgRho += FourierPt[LookupMap (ix1, iy1, iz)] * (x - Xmin) * (y - Ymin) * (Zmax - z); AvgRho += FourierPt[LookupMap (ix1, iy, iz1)] * (x - Xmin) * (Ymax - y) * (z - Zmin); AvgRho += FourierPt[LookupMap (ix, iy1, iz)] * (Xmax - x) * (y - Ymin) * (Zmax - z); AvgRho += FourierPt[LookupMap (ix, iy1, iz1)] * (Xmax - x) * (y - Ymin) * (z - Zmin); AvgRho += FourierPt[LookupMap (ix, iy, iz1)] * (Xmax - x) * (Ymax - y) * (z - Zmin); AvgRho += FourierPt[LookupMap (ix1, iy1, iz1)] * (x - Xmin) * (y - Ymin) * (z - Zmin); AvgRho /= (Xmax - Xmin) * (Ymax - Ymin) * (Zmax - Zmin); return AvgRho; } /* lookup a point in the Fourier map */ int LookupMap (int ix, int iy, int iz) { return abs (ix * mapstep_b * mapstep_c + iy * mapstep_c + ((mapstep_c + iz % mapstep_c) % mapstep_c)); } int Maximize_rho (int Sense) { // find min/max in rho - Sense is -1 if min, +1 if max float rhomax = -1.0e15f; int i, j, k, l; float w0[3][3][3]; int maxpt; float param[7]; int map[3]; if (!ReadFourMap) return (-1); // extract 3x3x3 array of points around the current position for (i = 0; i < 7; i++) param[i] = 0.0f; map[0] = (int) ((float) mapstep_a * cur_cen[0] + 0.5); map[1] = (int) ((float) mapstep_b * cur_cen[1] + 0.5); map[2] = (int) ((float) mapstep_c * cur_cen[2] + 0.5); while (1) { rhomax = -1.0e15f; maxpt = -1; for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { for (k = 0; k < 3; k++) { l = (map[0] + i - 1) * mapstep_b * mapstep_c + (map[1] + j - 1) * mapstep_c + map[2] + k - 1; w0[i][j][k] = (float) Sense *FourierPt[l]; if (w0[i][j][k] > rhomax) { rhomax = w0[i][j][k]; maxpt = (i * 100) + (j * 10) + k; } } } } if (maxpt == 111) break; // maximum in middle k = maxpt % 10; // shift maximum to middle j = maxpt / 10 % 10; i = maxpt / 100; map[2] += k - 1; map[1] += j - 1; map[0] += i - 1; i = 0; if (map[0] < 1) { map[0] = 1; i = 1; } if (map[1] < 1) { map[1] = 1; i = 1; } if (map[2] < 1) { map[2] = 1; i = 1; } if (map[0] > mapstep_a - 1) { map[0] = mapstep_a - 1; i = 1; } if (map[1] > mapstep_b - 1) { map[1] = mapstep_b - 1; i = 1; } if (map[2] > mapstep_c - 1) { map[2] = mapstep_c - 1; i = 1; } if (i) break; cur_cen[2] = map[2] / (float) mapstep_c; cur_cen[1] = map[1] / (float) mapstep_b; cur_cen[0] = map[0] / (float) mapstep_a; } param[3] = -w0[1][1][1] + (w0[0][1][1] + w0[2][1][1]) * 0.5f; param[4] = -w0[1][1][1] + (w0[1][0][1] + w0[1][2][1]) * 0.5f; param[5] = -w0[1][1][1] + (w0[1][1][0] + w0[1][1][2]) * 0.5f; if (param[3] != 0.0f) param[0] = (w0[0][1][1] - w0[2][1][1]) * 0.25f / param[3]; if (param[4] != 0.0f) param[1] = (w0[1][0][1] - w0[1][2][1]) * 0.25f / param[4]; if (param[5] != 0.0f) param[2] = (w0[1][1][0] - w0[1][1][2]) * 0.25f / param[5]; param[6] = w0[1][1][1] - param[3] * param[0] * param[0] - param[4] * param[1] * param[1] - param[5] * param[2] * param[2]; cur_cen[0] += param[0] / mapstep_a; cur_cen[1] += param[1] / mapstep_b; cur_cen[2] += param[2] / mapstep_c; i = 0; for (k = 0; k < nvert; k++) { if (fabs (o_vert[3 * k] - cur_cen[0]) + fabs (o_vert[3 * k + 1] - cur_cen[1]) + fabs (o_vert[3 * k + 2] - cur_cen[2]) < 0.001) i = k; } if (i) return i; // position already in vertex list drvui->orig_atom_no[nvert] = -1; // new position - add it for (k = 0; k < 3; k++) { o_vert[3 * nvert + k] = cur_cen[k]; s_vert[3 * nvert + k] = 0.0f; for (l = 0; l < 3; l++) { /* calculate cartesian coordinates */ s_vert[3 * nvert + k] += (float) drvui->b_mat[k][l] * (cur_cen[l] - origin[l]); } } vert_sym_no[nvert++] = 0; if (!check_vert_alloc (nvert, 1)) return (-1); return (nvert - 1); } // 3D variant of Paul Bourke's conrec taken from // http://local.wasp.uwa.edu.au/~pbourke/papers/conrec/ // //------------------------------------------------------------------------- // Create a contour slice through a 3 vertex facet "p" // Given the normal of the cutting plane "n" and a point on the plane "p0" // Return // 0 if the contour plane doesn't cut the facet // 2 if it does cut the facet, the contour line segment is p1->p2 // -1 for an unexpected occurence // If a vertex touches the contour plane nothing need to be drawn!? // Note: the following has been written as a "stand along" piece of // code that will work but is far from efficient.... // int ContourFacet (TRIANGLE tri, mpVector *p1, mpVector *p2) { #define SIGN(x) (x>0? 1: 0) double A,B,C,D; double side[3]; // Determine the equation of the plane as // Ax + By + Cz + D = 0 A = drvui->frames[drvui->frame_no].planeeq[0]; B = drvui->frames[drvui->frame_no].planeeq[1]; C = drvui->frames[drvui->frame_no].planeeq[2]; D = drvui->frames[drvui->frame_no].planeeq[3]; // Evaluate the equation of the plane for each vertex // If side < 0 then it is on the side to be retained // else it is to be clipped side[0] = A*tri.p[0].x + B*tri.p[0].y + C*tri.p[0].z + D; side[1] = A*tri.p[1].x + B*tri.p[1].y + C*tri.p[1].z + D; side[2] = A*tri.p[2].x + B*tri.p[2].y + C*tri.p[2].z + D; // Are all the vertices on the same side if (side[0] >= 0 && side[1] >= 0 && side[2] >= 0) return(0); if (side[0] <= 0 && side[1] <= 0 && side[2] <= 0) return(0); // Is p0 the only point on a side by itself if ((SIGN(side[0]) != SIGN(side[1])) && (SIGN(side[0]) != SIGN(side[2]))) { p1->x = (float)(tri.p[0].x - side[0] * (tri.p[2].x - tri.p[0].x) / (side[2] - side[0])); p1->y = (float)(tri.p[0].y - side[0] * (tri.p[2].y - tri.p[0].y) / (side[2] - side[0])); p1->z = (float)(tri.p[0].z - side[0] * (tri.p[2].z - tri.p[0].z) / (side[2] - side[0])); p2->x = (float)(tri.p[0].x - side[0] * (tri.p[1].x - tri.p[0].x) / (side[1] - side[0])); p2->y = (float)(tri.p[0].y - side[0] * (tri.p[1].y - tri.p[0].y) / (side[1] - side[0])); p2->z = (float)(tri.p[0].z - side[0] * (tri.p[1].z - tri.p[0].z) / (side[1] - side[0])); return(2); } // Is p1 the only point on a side by itself if ((SIGN(side[1]) != SIGN(side[0])) && (SIGN(side[1]) != SIGN(side[2]))) { p1->x = (float)(tri.p[1].x - side[1] * (tri.p[2].x - tri.p[1].x) / (side[2] - side[1])); p1->y = (float)(tri.p[1].y - side[1] * (tri.p[2].y - tri.p[1].y) / (side[2] - side[1])); p1->z = (float)(tri.p[1].z - side[1] * (tri.p[2].z - tri.p[1].z) / (side[2] - side[1])); p2->x = (float)(tri.p[1].x - side[1] * (tri.p[0].x - tri.p[1].x) / (side[0] - side[1])); p2->y = (float)(tri.p[1].y - side[1] * (tri.p[0].y - tri.p[1].y) / (side[0] - side[1])); p2->z = (float)(tri.p[1].z - side[1] * (tri.p[0].z - tri.p[1].z) / (side[0] - side[1])); return(2); } // Is p2 the only point on a side by itself if ((SIGN(side[2]) != SIGN(side[0])) && (SIGN(side[2]) != SIGN(side[1]))) { p1->x = (float)(tri.p[2].x - side[2] * (tri.p[0].x - tri.p[2].x) / (side[0] - side[2])); p1->y = (float)(tri.p[2].y - side[2] * (tri.p[0].y - tri.p[2].y) / (side[0] - side[2])); p1->z = (float)(tri.p[2].z - side[2] * (tri.p[0].z - tri.p[2].z) / (side[0] - side[2])); p2->x = (float)(tri.p[2].x - side[2] * (tri.p[1].x - tri.p[2].x) / (side[1] - side[2])); p2->y = (float)(tri.p[2].y - side[2] * (tri.p[1].y - tri.p[2].y) / (side[1] - side[2])); p2->z = (float)(tri.p[2].z - side[2] * (tri.p[1].z - tri.p[2].z) / (side[1] - side[2])); return(2); } // Shouldn't get here return(-1); } /* */ /* BW and "Hot-Cold" Colormaps from Paul Bourke's */ /* http://local.wasp.uwa.edu.au/~pbourke/texture_colour/colourramp/ */ /* */ void colorramp(float rho,float *r, float *g, float *b) { float dv=Map_Info.rhomx-Map_Info.rhomn; if (drvui->frames[drvui->frame_no].slice == 3) { *r=*g=*b=(rho-Map_Info.rhomn)/(Map_Info.rhomx-Map_Info.rhomn); return; } *r = *g = *b = 1.0f; if (rho < (Map_Info.rhomn +0.25f *dv) ) { *r = 0.; *g = 4.0f * (rho - Map_Info.rhomn)/dv; } else if (rho < (Map_Info.rhomn +0.5f * dv)) { *r = 0.; *b = 1.0f + 4.0f * (Map_Info.rhomn +0.25f * dv - rho) / dv; } else if (rho < (Map_Info.rhomn + 0.75f * dv)) { *r = 4.0f * (rho -Map_Info.rhomn - 0.5f * dv) / dv; *b = 0.0f; } else { *g = 1.0f + 4.0f * (Map_Info.rhomn + 0.75f * dv - rho) /dv; *b = 0.0f; } } void Add_mapslice (int type) { // add a 2d map section through the last three atoms float p[3],q[3],pq[3]; if (!ReadFourMap) return; if (cur_atom[3]>0) { p[0]=o_vert[3*cur_atom[1]] - cur_cen[0]; p[1]=o_vert[3*cur_atom[1]+1] - cur_cen[1]; p[2]=o_vert[3*cur_atom[1]+2] - cur_cen[2]; q[0]=o_vert[3*cur_atom[2]] - cur_cen[0]; q[1]=o_vert[3*cur_atom[2]+1] - cur_cen[1]; q[2]=o_vert[3*cur_atom[2]+2] - cur_cen[2]; } else { p[0]=o_vert[3*cur_atom[0]] - cur_cen[0]; p[1]=o_vert[3*cur_atom[0]+1] - cur_cen[1]; p[2]=o_vert[3*cur_atom[0]+2] - cur_cen[2]; q[0]=o_vert[3*cur_atom[1]] - cur_cen[0]; q[1]=o_vert[3*cur_atom[1]+1] - cur_cen[1]; q[2]=o_vert[3*cur_atom[1]+2] - cur_cen[2]; } vcross(p,q,pq); vnormalize(pq); drvui->frames[drvui->frame_no].mapslice[0]=cur_cen[0]; drvui->frames[drvui->frame_no].mapslice[1]=cur_cen[1]; drvui->frames[drvui->frame_no].mapslice[2]=cur_cen[2]; drvui->frames[drvui->frame_no].mapnorm[0]=pq[0]; drvui->frames[drvui->frame_no].mapnorm[1]=pq[1]; drvui->frames[drvui->frame_no].mapnorm[2]=pq[2]; drvui->frames[drvui->frame_no].slice=type; drvui->Str_File_Changed = 1; Update_Str (0); Generate_Drawing (0); } void Mul_Rv(float R[3][3], float inp[3], float oup[3]) { /* Multiply R * inp => oup */ int i, j; for (i = 0; i < 3; i++) { oup[i] = 0.0f; for (j = 0; j < 3; j++) oup[i] += R[i][j] * inp[j]; } } void Mul_Rinvv(float R[3][3], float inp[3], float oup[3]) { /* Multiply RT * inp => oup */ int i, j; for (i = 0; i < 3; i++) { oup[i] = 0.0f; for (j = 0; j < 3; j++) oup[i] += R[j][i] * inp[j]; } } void generate_slice (void) { /* Calculate the density in the plane described by the planeeq information. * It lies a distance planeeq[3] from the origin, and has a normal N * given by planeeq[0-2]. * Three different coordinate systems will be used: (1) The crystallographic * system x, (2) the corresponding Cartesian system X, and (3) a rotated * system X' where the slice is perpendicular to the Z' axis. * Routine Convert_Cryst_Cart() converts from crystal to Cartesian. * Routine Convert_Cart_Cryst() converts from Cartesian to crystal. * Matrix R converts from X to X' and its transpose converts from X' to X. */ int i,j,k,l; int dx,dy,dxy; float pp[4][3]; float q[4][3]; float rho[4],rhor[4],rhog[4],rhob[4]; float *prhor = NULL, *prhog = NULL, *prhob = NULL; int vertn = 0; double phi, chi, cosp, sinp, cosc, sinc; float min_x = 999999.0f; float min_y = 999999.0f; float max_x = -999999.0f; float max_y = -999999.0f; float xlim[2], ylim[2], zlim[2]; float R[3][3], X[3], XP[3], x[3]; float bmat_inv[3][3]; int offset[4][2] = {{-1, -1}, {1, -1}, {1, 1}, {-1, 1}}; float D; drvui->mainWindow->cursor (FL_CURSOR_WAIT); for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) bmat_inv[i][j] = (float)drvui->b_mat[i][j]; matinv(bmat_inv); /* The plane normal should be of unit length, but make sure */ vnormalize(drvui->frames[drvui->frame_no].planeeq); D = drvui->frames[drvui->frame_no].planeeq[3]; /* Build R */ phi = atan2(drvui->frames[drvui->frame_no].planeeq[1], drvui->frames[drvui->frame_no].planeeq[0]); cosp = (float)cos(phi); sinp = (float)sin(phi); chi = atan2((cosp * drvui->frames[drvui->frame_no].planeeq[0] + sinp * drvui->frames[drvui->frame_no].planeeq[1]), -drvui->frames[drvui->frame_no].planeeq[2]); sinc = (float)sin(chi); cosc = (float)cos(chi); R[0][0] = (float)(cosc * cosp); R[0][1] = (float)(cosc * sinp); R[0][2] = (float)sinc; R[1][0] = -(float)sinp; R[1][1] = (float)cosp; R[1][2] = 0.0f; R[2][0] = -(float)(sinc * cosp); R[2][1] = -(float)(sinc * sinp); R[2][2] = (float)cosc; /* find extreme limits in X' for the display box in x */ xlim[0] = drvui->frames[drvui->frame_no].cryst_lim[0]; xlim[1] = drvui->frames[drvui->frame_no].cryst_lim[3]; ylim[0] = drvui->frames[drvui->frame_no].cryst_lim[1]; ylim[1] = drvui->frames[drvui->frame_no].cryst_lim[4]; zlim[0] = drvui->frames[drvui->frame_no].cryst_lim[2]; zlim[1] = drvui->frames[drvui->frame_no].cryst_lim[5]; for (i = 0; i < 2; i++) { x[0] = xlim[i]; for (j = 0; j < 2; j++) { x[1] = ylim[j]; for (k = 0; k < 2; k++) { x[2] = zlim[k]; Convert_Cryst_Cart(drvui->b_mat, x, X, origin); Mul_Rv(R, X, XP); if (XP[0] < min_x) min_x = XP[0]; if (XP[0] > max_x) max_x = XP[0]; if (XP[1] < min_y) min_y = XP[1]; if (XP[1] > max_y) max_y = XP[1]; } } } dx = 50 * (int)(max_x - min_x); dy = 50 * (int)(max_y - min_y); if (dx > dy) dy = dx; else dx = dy; fprintf(drvui->flout, "No. of points in 2D section in each direction %d\n", dx); min_x = 3.0f * min_x; max_x = 3.0f * max_x; min_y = 3.0f * min_y; max_y = 3.0f * max_y; // dxy = dx * dy * 4; // theoretical maximum if no clipping occurs dxy=0; for (i = 0; i <= dx; i++) { XP[0] = min_x + (float)(i) * (max_x - min_x) / (float)(dx); for (j = 0; j <= dy; j++) { XP[1] = min_y + (float)(j) * (max_y - min_y) / (float)(dy); XP[2] = D; /* Now have slice point in XP */ for (k = 0; k < 4; k++) { float XPP[3]; XPP[2] = XP[2]; XPP[1] = XP[1] + offset[k][1] * (max_y - min_y) / (float)(dx); XPP[0] = XP[0] + offset[k][0] * (max_x - min_x) / (float)(dy); Mul_Rinvv(R, XPP, X); /* Convert XPP to X */ Convert_Cart_Cryst(bmat_inv, X, x, origin); /* and X to x */ if (x[0] < drvui->frames[drvui->frame_no].cryst_lim[0] || x[0] < drvui->frames[drvui->frame_no].map_lim[0] || x[0] > drvui->frames[drvui->frame_no].cryst_lim[3] || x[0] > drvui->frames[drvui->frame_no].map_lim[3]) goto eout; if (x[1] < drvui->frames[drvui->frame_no].cryst_lim[1] || x[1] < drvui->frames[drvui->frame_no].map_lim[1] || x[1] > drvui->frames[drvui->frame_no].cryst_lim[4] || x[1] > drvui->frames[drvui->frame_no].map_lim[4]) goto eout; if (x[2] < drvui->frames[drvui->frame_no].cryst_lim[2] || x[2] < drvui->frames[drvui->frame_no].map_lim[2] || x[2] > drvui->frames[drvui->frame_no].cryst_lim[5] || x[2] > drvui->frames[drvui->frame_no].map_lim[5]) goto eout; } dxy += 4; eout:; } } fprintf(drvui->flout, "Allocation size for 2D variables (bytes) is %d\n", (int)(3*dxy*sizeof(float))); if (dxy == 0) { Error_Box("Error: No part of the mapslice would be visible!\nChoose different parameters."); return; } if (doPOV || doVrml) { prhor = (float *)malloc(dxy*sizeof(float)); if (!prhor) { Error_Box("Error: Unable to allocate memory for map slice!"); return; } prhog = (float *)malloc(dxy*sizeof(float)); if (!prhog) { Error_Box("Error: Unable to allocate memory for map slice!"); free(prhor); return; } prhob = (float *)malloc(dxy*sizeof(float)); if (!prhob) { Error_Box("Error: Unable to allocate memory for map slice!"); free(prhor); free(prhog); return; } if (doPOV) fprintf(drvui->fpoutp,"mesh2{\n vertex_vectors { %d,\n",dxy); if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } } } glBegin(GL_TRIANGLES); glNormal3f(drvui->frames[drvui->frame_no].mapnorm[0], drvui->frames[drvui->frame_no].mapnorm[1], drvui->frames[drvui->frame_no].mapnorm[2]); for (i = 0; i <= dx; i++) { XP[0] = min_x + (float)(i) * (max_x - min_x) / (float)(dx); for (j = 0; j <= dy; j++) { XP[1] = min_y + (float)(j) * (max_y - min_y) / (float)(dy); XP[2] = D; /* Now have slice point in XP */ for (k = 0; k < 4; k++) { float XPP[3]; XPP[2] = XP[2]; XPP[1] = XP[1] + offset[k][1] * (max_y - min_y) / (float)(dx); XPP[0] = XP[0] + offset[k][0] * (max_x - min_x) / (float)(dy); Mul_Rinvv(R, XPP, X); /* Convert XPP to X */ Convert_Cart_Cryst(bmat_inv, X, x, origin); /* and X to x */ if (x[0] < drvui->frames[drvui->frame_no].cryst_lim[0] || x[0] < drvui->frames[drvui->frame_no].map_lim[0] || x[0] > drvui->frames[drvui->frame_no].cryst_lim[3] || x[0] > drvui->frames[drvui->frame_no].map_lim[3]) goto endy; if (x[1] < drvui->frames[drvui->frame_no].cryst_lim[1] || x[1] < drvui->frames[drvui->frame_no].map_lim[1] || x[1] > drvui->frames[drvui->frame_no].cryst_lim[4] || x[1] > drvui->frames[drvui->frame_no].map_lim[4]) goto endy; if (x[2] < drvui->frames[drvui->frame_no].cryst_lim[2] || x[2] < drvui->frames[drvui->frame_no].map_lim[2] || x[2] > drvui->frames[drvui->frame_no].cryst_lim[5] || x[2] > drvui->frames[drvui->frame_no].map_lim[5]) goto endy; for (l = 0; l < 3; l++) { q[k][l] = x[l]; pp[k][l] = X[l]; } } rho[0] = InterpolateMap(q[0][0], q[0][1], q[0][2]); colorramp(rho[0], &rhor[0], &rhog[0], &rhob[0]); rho[1] = InterpolateMap(q[1][0], q[1][1], q[1][2]); colorramp(rho[1], &rhor[1], &rhog[1], &rhob[1]); rho[2] = InterpolateMap(q[2][0], q[2][1], q[2][2]); colorramp(rho[2], &rhor[2], &rhog[2], &rhob[2]); rho[3] = InterpolateMap(q[3][0], q[3][1], q[3][2]); colorramp(rho[3], &rhor[3], &rhog[3], &rhob[3]); if (doPOV || doVrml) { prhor[vertn] = rhor[0]; prhog[vertn] = rhog[0]; prhob[vertn++] = rhob[0]; prhor[vertn] = rhor[1]; prhog[vertn] = rhog[1]; prhob[vertn++] = rhob[1]; prhor[vertn] = rhor[2]; prhog[vertn] = rhog[2]; prhob[vertn++] = rhob[2]; prhor[vertn] = rhor[3]; prhog[vertn] = rhog[3]; prhob[vertn++] = rhob[3]; } glColor3f(rhor[0], rhog[0], rhob[0]); glVertex3f(pp[0][0], pp[0][1], pp[0][2]); glColor3f(rhor[1], rhog[1], rhob[1]); glVertex3f(pp[1][0],pp[1][1],pp[1][2]); glColor3f(rhor[2], rhog[2], rhob[2]); glVertex3f(pp[2][0], pp[2][1], pp[2][2]); glColor3f(rhor[0], rhog[0], rhob[0]); glVertex3f(pp[0][0], pp[0][1], pp[0][2]); glColor3f(rhor[2], rhog[2], rhob[2]); glVertex3f(pp[2][0], pp[2][1], pp[2][2]); glColor3f(rhor[3], rhog[3], rhob[3]); glVertex3f(pp[3][0], pp[3][1], pp[3][2]); if (doPOV) { fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> <%8.5f," "%8.5f, %8.5f> <%8.5f, %8.5f, %8.5f> <%8.5f,%8.5f,%8.5f>\n", pp[0][0],pp[0][1],pp[0][2],pp[1][0],pp[1][1],pp[1][2], pp[2][0],pp[2][1],pp[2][2],pp[3][0],pp[3][1],pp[3][2]); } if (doAsy) { fprintf (drvui->fpouta, "draw (pic, surface ( (%8.5f, %8.5f, %8.5f)--(%8.5f," "%8.5f, %8.5f)--(%8.5f, %8.5f, %8.5f)--(%8.5f,%8.5f,%8.5f)--cycle),\n", pp[0][0],pp[0][1],pp[0][2],pp[1][0],pp[1][1],pp[1][2], pp[2][0],pp[2][1],pp[2][2],pp[3][0],pp[3][1],pp[3][2]); fprintf(drvui->fpouta, "new pen[] {rgb(%.2f,%.2f,%.2f),rgb(%.2f,%.2f,%.2f),", rhor[0],rhog[0],rhob[0],rhor[1],rhog[1],rhob[1]); fprintf(drvui->fpouta, "rgb(%.2f,%.2f,%.2f),rgb(%.2f,%.2f,%.2f)});\n", rhor[2],rhog[2],rhob[2],rhor[3],rhog[3],rhob[3]); } if (doVrml) { fprintf (drvui->fpoutv, "%8.5f %8.5f %8.5f, %8.5f %8.5f" "%8.5f, %8.5f %8.5f %8.5f, %8.5f %8.5f %8.5f", pp[0][0],pp[0][1],pp[0][2],pp[1][0],pp[1][1],pp[1][2], pp[2][0],pp[2][1],pp[2][2],pp[3][0],pp[3][1],pp[3][2]); if (vertn < dxy-1) { fprintf(drvui->fpoutv,",\n"); } else { fprintf(drvui->fpoutv,"]}\n"); } } endy:; } } glEnd(); if (doPOV) { fprintf(drvui->fpoutp," }\n texture_list { %d,\n ",dxy); for (k=0;kfpoutp," texture {pigment { color red %.2f green %.2f blue %.2f }},\n", prhor[k],prhog[k],prhob[k]); fprintf(drvui->fpoutp," texture {pigment { color red %.2f green %.2f blue %.2f }}\n }\n", prhor[dxy-1],prhog[dxy-1],prhob[dxy-1]); fprintf(drvui->fpoutp," face_indices { %d,\n ",dxy/2); int kk=0; int k=0; while (kkfpoutp,"<%d,%d,%d>,%d,%d,%d,",kk,kk+1,kk+2,kk,kk+1,kk+2); fprintf(drvui->fpoutp,"<%d,%d,%d>,%d,%d,%d,",kk,kk+2,kk+3,kk,kk+1,kk+2); kk+=4; k++; if (k==2) { fprintf(drvui->fpoutp,"\n "); k=0; } } fprintf(drvui->fpoutp,"<%d,%d,%d>,%d,%d,%d,<%d,%d,%d>,%d,%d,%d\n }\n}\n", dxy-4,dxy-3,dxy-2,dxy-4,dxy-3,dxy-2,dxy-4,dxy-2,dxy-1,dxy-4,dxy-2,dxy-1); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " MaterialBinding { value PER_VERTEX }\n Material { diffuseColor[ \n"); for (k=0;kfpoutv," %.2f %.2f %.2f,\n", prhor[k],prhog[k],prhob[k]); fprintf(drvui->fpoutv," %.2f %.2f %.2f] }\n", prhor[dxy-1],prhog[dxy-1],prhob[dxy-1]); fprintf(drvui->fpoutv," IndexedFaceSet{"); } fprintf(drvui->fpoutv," coordIndex["); int kk=0; while (kkfpoutv,"%d,%d,%d,-1,%d,%d,%d,-1,",kk,kk+1,kk+2,kk,kk+2,kk+3); kk+=4; } fprintf(drvui->fpoutv,"\n "); } fprintf(drvui->fpoutv,"%d,%d,%d,-1,%d,%d,%d,-1]\n", dxy-4,dxy-3,dxy-2,dxy-4,dxy-2,dxy-1); if (Vrml2) { fprintf (drvui->fpoutv, " color Color { color[\n"); for (k=0;kfpoutv," %.2f %.2f %.2f,\n", prhor[k],prhog[k],prhob[k]); fprintf(drvui->fpoutv," %.2f %.2f %.2f]}\n", prhor[dxy-1],prhog[dxy-1],prhob[dxy-1]); fprintf(drvui->fpoutv," colorPerVertex TRUE\n"); fprintf(drvui->fpoutv," convex TRUE\n"); fprintf(drvui->fpoutv," solid FALSE\n"); } fprintf(drvui->fpoutv," }\n }\n"); } free (prhor); free (prhog); free (prhob); drvui->mainWindow->cursor (FL_CURSOR_DEFAULT); } void MapLegend (void) { char label[80]=""; char *p; GLfloat fw=0.0; float glr, glg, glb, rho; float dv; int i; dv = Map_Info.rhomx - Map_Info.rhomn; glMatrixMode (GL_PROJECTION); glPushMatrix (); glLoadIdentity (); glOrtho (0, 1, 0, 1, -1, 1); glMatrixMode (GL_MODELVIEW); glPushMatrix (); glLoadIdentity (); glDisable (GL_LIGHTING); glBegin (GL_LINES); for (i = 0; i < 256; i++) { rho = Map_Info.rhomn + 0.0039f * (float)i * dv; colorramp (rho, &glr, &glg, &glb); glColor3f (glr, glg, glb); glVertex3f (0.05f, 0.55f + .00156f * (float)i, 0.0f); glVertex3f (0.1f, 0.55f + .00156f * (float)i, 0.0f); } glEnd (); glColor3f (0., 0., 0.); glBegin (GL_LINES); glVertex3f (0.03f, 0.55f + 0.48f * (0.0f - Map_Info.rhomn) / dv, 0.0f); glVertex3f (0.12f, 0.55f + 0.48f * (0.0f - Map_Info.rhomn) / dv, 0.0f); glEnd(); for (i = 0; i < 6; i++) { fw = (0.2f * (float)i *dv) + Map_Info.rhomn; sprintf (label, "% 5.3f", fw); glPushMatrix (); glTranslatef (0.1f, 0.55f + 0.08f * (float)i, 0.0f); glLineWidth (2.0); glScalef (drvui->label_scale * 0.0002f, drvui->label_scale * 0.0002f, drvui->label_scale * 0.0002f); for (p = label; *p; p++) glutStrokeCharacter (GLUT_STROKE_ROMAN, *p); glScalef (1.0f, 1.0f, 1.0f); glLineWidth (1.0f); glPopMatrix (); } glEnable (GL_LIGHTING); glMatrixMode (GL_PROJECTION); glPopMatrix (); glMatrixMode (GL_MODELVIEW); glPopMatrix (); } DRAWxtl/source/DRAWxtl55/drawmap.h0000644000076400001440000000204611456654540016317 0ustar fingerusers// $Id: drawmap.h 1034 2010-10-17 13:16:30Z martin $ // #ifndef DRAWMAP_h #define DRAWMAP_h #include "mpVector.h" #include "MC.h" /* Header file to support Fourier map */ /* Structure for storing vectors */ /* typedef struct { float x, y, z; } mpVector; typedef struct { float x, y, z; // orthonormal coordinates float val; // rho value } mp4Vector; // struct for storing triangle information - 3 vertices and 3 normal vectors for each vertex typedef struct { mpVector p[3]; mpVector norm[3]; } TRIANGLE; */ TRIANGLE *MC_c (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles); void MCfree_c (TRIANGLE * trianglePt); /* use this to free memory created in C++ MCfree_c (pTriangles); */ void generate_map (float minValue, int Solid, char *Color, char *BackColor); void generate_slice (void); void colorramp (float, float*, float* , float*); void MapLegend (void); int ContourFacet (TRIANGLE tri, mpVector *p1, mpVector *p2); #endif DRAWxtl/source/DRAWxtl55/DRAWxtl1.cxx0000644000076400001440000035116711531351723016607 0ustar fingerusers// $Id: DRAWxtl1.cxx 1114 2011-02-23 20:29:18Z martin $ // // module drawxtl1.cxx - part of DRAWxtl V5.5 - the GUI version // Coded using the FLTK 1.1.6 widget set // // This program is copyrighted by Larry W. Finger, Martin Kroeker and Brian Toby // and is distributed under the GNU General Public License - see the // accompanying COPYING file for more details. // // This module contains the following routines: // // add_to_list - add atom position to unit-cell list // add_vert - add vertices (atom positions) to display lists // add_vert_nc - add vertices without checking // analyze_bonds - print the bond distance tables // axeqb - solve matrix equation AX = B for B (A is 3x3 only) // build_box_contents - find all atoms in the display parallelopiped // Calc_Rot - calculate rotation matrices // convert_ellipsoid - handles conversions from Bij or Uij to betaij // Conv_Sym_Mat - converts rotational part of symmetry matrix to a Cartesian rotation // dist - calculates distance between two vertices // dot0_3d - calculated dot product of two 3D vectors // eigen - calculates eigen values and vectors for ellipsoids // find_all_in_box - finds all atoms of a given type in the display box // generate_arrows - generates magnetic vector arrows // generate_bonds - Generate bond descriptions for the display lists // generate_cones - generate lone-pair cone descriptions for display lists // get_atom_id - reworks atom labels // get_input - calls actual routine that reads input, generates lattice metric and does preliminary ellipsoid processing // Locate_Triple - routine to place unit-cell vector triple // make_bmat - calculates lattice metric routines for conversion to cartesian coordinates // modulate_parameters - do the adjustments to positions and occupancies for aperiodic xtals // modulate_uij - do the adjustments to Uij's for aperiodic crystals // polygon_normal_3d - calculates normal vector of a polygon // polygon_solid_angle_3d - calculates projected solid angle of a 3d plane polygon // not_in_slab - check if a point is inside a given parallelepiped // Output_Spheres - adds sphere descriptions to output display lists // plot_vrml_poly - generates polyhedral descriptions to VRML output // print_sym - print symmetry operators #include "drawxtl.h" #include "DRAWxtlViewUI.h" #include #include #include #include #include #if defined(__APPLE__) # include #else # include #endif #ifdef WIN32 #define cbrt(val) pow((val), 1.0 / 3.0) #endif // forward references for routines #include "DRAWxtl_proto.h" // global variables #include "draw_ext.h" /* ************************************************************** */ /* ************************************************************** */ void add_to_list (float xp[3], int no, int nos) /* add atom position to unit-cell list if unique */ /* no - symmetry operator number */ /* nos - signed symmetry operator number to track inversion */ { int i, ind; for (i = 0; i <= 2; ++i) { /* get coordinates between 0 and 1 */ if (xp[i] >= 1.0) xp[i] = xp[i] - 1.0f; if (xp[i] < 0.0) xp[i] = xp[i] + 1.0f; } ind = 0; for (i = 0; i < ncell; ++i) { if ((fabs (drvui->cell_xyz[i][0] - xp[0]) <= 0.00002) && (fabs (drvui->cell_xyz[i][1] - xp[1]) <= 0.00002) && (fabs (drvui->cell_xyz[i][2] - xp[2]) <= 0.00002)) ind = 1; /*set if same */ } if (ind == 0) { /* true for new position */ for (i = 0; i <= 2; ++i) /*copy to list */ drvui->cell_xyz[ncell][i] = xp[i]; drvui->sym_op_signed[ncell] = nos; drvui->sym_op_no[ncell++] = no; } } /* ************************************************************** */ /* ************************************************************** */ void add_vert (float vert[3], int no, int check, int modulate, int sign) /* procedure to add the vertex in 'vert' to the current list if the vertex is contained within the limits of the box, within the limits of a polyhedral center, or needed to complete a molecule. If modulate is true (!= 0), the coordinates in vert will be adjusted for modulation before testing */ { float c_vert[3]; /* vertex in cartesian coords */ float r_vert[3]; /* vertex in rotated coordinates */ float vert_saved[3]; /* save the unmodulated vetex */ int i, j; /* loop variables */ float temp; /* temporary storage */ int outside; /* temporary for molecular completion */ int number; /* decoded atom number */ int poly_center; /* true if this atom is center of a polyhedron */ int consider_extra; float d = 0.0f; double occupancy; int sym_no; if (!check_vert_alloc (NvertM, 0)) return; //abort immediately if out of array space number = no / 1000; sym_no = no - 1000 * number; for (i = 0; i < 3; i++) vert_saved[i] = vert[i]; if (modulate & (drvui->modulated > 0)) { modulate_parameters (vert, &occupancy, sym_no, number); if (occupancy < 0.01) return; } for (i = 0; i < 3; ++i) { /* convert vertex coordinates to Cartesian */ c_vert[i] = 0.0f; for (j = 0; j < 3; ++j) c_vert[i] += (float) drvui->b_mat[i][j] * (vert[j] - origin[j]); } if (number >= 0 && number < drvui->atom_alloc) poly_center = (((drvui->atoms[number].atom_n >> 8) & 255) > 0); else poly_center = 0; consider_extra = (domolcomp != 0 || (drvui->npoly > 1 && !poly_center)); outside = 0; if (check == 0) { for (i = 0; i <= 2; i++) { /* check packing range */ if ((vert[i] < drvui->frames[drvui->frame_no].cryst_lim[i]) || (vert[i] > drvui->frames[drvui->frame_no].cryst_lim[i + 3])) outside = 1; } if (outside == 0 && slabmode == 1) outside = not_in_slab (c_vert[0], c_vert[1], c_vert[2]); if (((outside == 0) && (fabs (c_vert[0]) > boxlim[0])) || (fabs (c_vert[1]) > boxlim[1]) || (fabs (c_vert[2]) > boxlim[2])) outside = 1; /* check box limits */ if (outside != 0 && !consider_extra) return; } d = 0.0f; if (outside == 1) { /* molecule or polyhedral completion is in progress */ float dmin, dmax; int polyno; /* number of the polyhedron */ for (i = 1; i < NvertM; i++) { if (drvui->atoms[drvui->atom_no[i] / 1000].atom_fn != drvui->frame_no) continue; dmax = drvui->mol_d * drvui->mol_d; dmin = 0.; d = 0.0f; for (j = 0; j < 3; j++) { temp = (s_vert[3 * i + j] - c_vert[j]); d += temp * temp; } j = drvui->atom_no[i] / 1000; poly_center = (((drvui->atoms[j].atom_n >> 8) & 255) > 0); if (poly_center) { polyno = (drvui->atoms[j].atom_n >> 8) & 255; dmax = drvui->polyhedra[polyno].poly_size * drvui->polyhedra[polyno].poly_size; dmin = drvui->polyhedra[polyno].poly_min * drvui->polyhedra[polyno].poly_min; } if ((domolcomp != 0 || poly_center) && (d <= dmax && d > 0.02)) { outside = 2; if (poly_center && d < dmin) outside = 1; if ((fabs (c_vert[0]) > 10. * boxlim[0]) || (fabs (c_vert[1]) > 10. * boxlim[1]) || (fabs (c_vert[2]) > 10. * boxlim[2])) { fprintf (drvui->fcns, "mol'completing beyond 10*lattice constant - aborting run\n"); outside = 1; /* far out of check box limits - combinatorial explosion */ break; } } } } if (outside == 1) return; i = (int) (no / 1000); for (j = 1; j < NvertM; ++j) { if (fabs (s_vert[3 * j] - c_vert[0]) < 0.01 && fabs (s_vert[3 * j + 1] - c_vert[1]) < 0.01 && fabs (s_vert[3 * j + 2] - c_vert[2]) < 0.01 && check_atom_name (drvui->atoms[i].atom_l, drvui->atoms[drvui->atom_no[j] / 1000].atom_l) && (number == i)) return; /* eliminate duplicates */ } for (i = 0; i <= 2; ++i) { /* add atom to Master Lists */ xypos[3 * NvertM + i] = vert[i]; xypos_nm[3 * NvertM + i] = vert_saved[i]; s_vert[3 * NvertM + i] = c_vert[i]; // if (offset[i] > c_vert[i]) // offset[i] = c_vert[i]; } i = no - 1000 * (no / 1000); //if (occupancy != 1.) fprintf (stderr,"occ=%f\n",occupancy); drvui->vert_occ[NvertM] = (float) occupancy; drvui->atom_so[NvertM] = sign; drvui->atom_no[NvertM++] = no; if (!check_vert_alloc (NvertM, 0)) { if (domolcomp != 0) { Error_Box ("Too many vertices for dimensions:\n" " Did you use a 'molcomp' command incorrectly?\n" " If not, please increase parameter MAX_VERTS."); } else { Error_Box ("Too many vertices for dimensions - please increase parameter MAX_VERTS."); } return; } for (i = 0; i <= 2; ++i) { /* calculate position of point after POV rotation */ r_vert[i] = 0.0f; for (j = 0; j <= 2; ++j) r_vert[i] += (float) G_Rot[j][i] * c_vert[j]; } if (drvui->automation) return; /* if automation in progress, keep old scaling */ for (i = 0; i <= 2; ++i) { /* Update Min and Max of output */ if (POV_Max[i] < r_vert[i]) POV_Max[i] = r_vert[i]; if (POV_Min[i] > r_vert[i]) POV_Min[i] = r_vert[i]; } } /* ************************************************************** */ /* ************************************************************** */ void add_vert_nc (float vert[3]) /* procedure to add the vertices in 'vert' to the current working list (NOT Master List ) without checking - NO modulation */ { int i, j; /* loop variables */ if (!s_vert) { if ((s_vert = (float *) zalloc ((unsigned) (3 * (long) (drvui->verts_alloc * sizeof (float))))) == NULL) { Error_Box ("Unable to get initial s_vert allocation"); return; } } for (i = 0; i <= 2; ++i) { /* convert vertex coordinates to Cartesian */ s_vert[3 * nvert + i] = 0.0f; for (j = 0; j <= 2; ++j) s_vert[3 * nvert + i] += (float) drvui->b_mat[i][j] * (vert[j] - origin[j]); } nvert++; } /* ************************************************************** */ /* ************************************************************** */ void analyze_bonds (void) /* routine to print bond distances up to a maximum of 'printdist' input units */ { int i, j, k, l, nvert1, *itype; float *d, dmin; double occ; if (!(itype = (int *) zalloc ((unsigned) (drvui->verts_alloc * sizeof (int))))) { Error_Box ("Unable to assign space for bond analysis."); return; } fprintf (drvui->flout, "\n\n Bond Distance Analysis\n"); /* Find all atoms of this type in master list */ l = nvert = nvert1 = 1; for (j = 0; j < natom; ++j) { if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; l = nvert; find_all_in_box (j); for (k = l; k < nvert; ++k) itype[k] = j; // itype[k] has atom number j } for (i = 0; i < natom; ++i) { /* loop through atom types */ if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; /* add the base entry to the beginning of the atom list - picked from vertex list because position originating from x,y,z symmetry operator may be absent due to crenel exclusion */ k = -1; for (l = 1; l < nvert; l++) { /* find an entry for atom i */ if (itype[l] == i) { for (j = 0; j < 3; ++j) { o_vert[j] = o_vert[3 * l + j]; o_vert_nm[j] = o_vert_nm[3 * l + j]; s_vert[j] = s_vert[3 * l + j]; } k = l; break; } } if (k < 0) { /* There is no entry for atom i in the list due to limits, etc. Add the base one. */ for (j = 0; j < 3; j++) { s_vert[j] = 0; o_vert[j] = drvui->atoms[i].atom_xyz[j]; o_vert_nm[j] = o_vert[j]; for (l = 0; l < 3; l++) s_vert[j] += (float) drvui->b_mat[l][j] * (drvui->atoms[i].atom_xyz[l] - origin[l]); } } if ((d = (float *) zalloc ((unsigned) (nvert * sizeof (float)))) == NULL) { free (itype); Error_Box ("Unable to get bond distance allocation"); return; } for (j = 1; j < nvert; ++j) /* calculate distances */ d[j] = dist (0, j); fprintf (drvui->flout, "\nDistances from %c%c%c%c%3d at %8.5f%8.5f%8.5f to\n\n", drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, o_vert[0], o_vert[1], o_vert[2]); for (k = nvert1; k < nvert; ++k) { dmin = 999999.9f; for (j = nvert1; j < nvert; ++j) { /* loop through distances */ if (d[j] < dmin) { l = j; dmin = d[j]; } } if (dmin == 0.0 && itype[l] == i) { d[l] = 999999.9f; } else { if (dmin <= printdist) { fprintf (drvui->flout, " %c%c%c%c%3d at %9.5f%9.5f%9.5f %8.3f", drvui->atoms[itype[l]].atom_l[0], drvui->atoms[itype[l]].atom_l[1], drvui->atoms[itype[l]].atom_l[2], drvui->atoms[itype[l]].atom_l[3], drvui->atoms[itype[l]].sv_atom_n, o_vert[3 * l], o_vert[3 * l + 1], o_vert[3 * l + 2], dmin); d[l] = 999999.9f; if (drvui->atoms[i].atom_ismod != 0 || drvui->atoms[itype[l]].atom_ismod != 0) { /* one or both ends are modulated */ float temp_pa[3]; float vert1[3], vert2[3], vert3[3]; float dsum = 0.0f, dmax = 0.0f, thisd; int m, mx[3], m1, m2, number = 0; dmin = 999999.0f; for (m = 0; m < 3; m++) { temp_pa[m] = drvui->phaseshift[m]; mx[m] = 50; if (drvui->modulated <= m) mx[m] = 1; } for (m = 0; m < mx[0]; m++) { /* sum over values of initial phaseshift for first modulation */ drvui->phaseshift[0] = m * 0.02f; for (m1 = 0; m1 < mx[1]; m1++) { drvui->phaseshift[1] = m1 * 0.02f; /* second modulation */ for (m2 = 0; m2 < mx[2]; m2++) { drvui->phaseshift[2] = m2 * 0.02f; /* third modulation */ for (j = 0; j < 3; j++) { vert1[j] = o_vert_nm[j]; vert2[j] = o_vert_nm[3 * l + j]; } modulate_parameters (vert1, &occ, 0, i); modulate_parameters (vert2, &occ, vert_sym_no[l], itype[l]); for (j = 0; j < 3; ++j) { /* convert vertex coordinates to Cartesian */ vert3[j] = 0.0f; for (k = 0; k <= 2; ++k) vert3[j] += (float) drvui->b_mat[j][k] * (vert2[k] - vert1[k]); } thisd = (float) sqrt (vert3[0] * vert3[0] + vert3[1] * vert3[1] + vert3[2] * vert3[2]); dsum += thisd; dmin = min (thisd, dmin); dmax = max (thisd, dmax); number++; } } } dsum /= (float) number; /* get mean distance */ for (m = 0; m < 3; m++) drvui->phaseshift[m] = temp_pa[m]; fprintf (drvui->flout, "%8.3f %8.3f %8.3f", dsum, dmin, dmax); } fprintf (drvui->flout, "\n"); } else break; } } free (d); } free (itype); fprintf (drvui->flout, "\n\n"); } /* ************************************************************** */ /* ************************************************************** */ void axeqb (double a1[3][3], double x[3], double b[3]) /* solve matrix equation ax = b for x, where a is 3x3 and x and b are vectors */ { int i, j; double a[3][3], det; det = determinant (a1); if (fabs (det) < 1.0e-6) det = 1.0e-6; a[0][0] = (a1[1][1] * a1[2][2] - a1[1][2] * a1[2][1]) / det; a[1][0] = -(a1[1][0] * a1[2][2] - a1[1][2] * a1[2][0]) / det; a[2][0] = (a1[1][0] * a1[2][1] - a1[1][1] * a1[2][0]) / det; a[0][1] = -(a1[0][1] * a1[2][2] - a1[0][2] * a1[2][1]) / det; a[1][1] = (a1[0][0] * a1[2][2] - a1[0][2] * a1[2][0]) / det; a[2][1] = -(a1[0][0] * a1[2][1] - a1[0][1] * a1[2][0]) / det; a[0][2] = (a1[0][1] * a1[1][2] - a1[0][2] * a1[1][1]) / det; a[1][2] = -(a1[0][0] * a1[1][2] - a1[0][2] * a1[1][0]) / det; a[2][2] = (a1[0][0] * a1[1][1] - a1[0][1] * a1[1][0]) / det; for (i = 0; i < 3; i++) { x[i] = 0.0; for (j = 0; j < 3; j++) x[i] += a[i][j] * b[j]; } } /* ************************************************************** */ /* ************************************************************** */ void build_box_contents (void) /* routine to locate all atoms in the display parallelopiped plus any atoms needed to complete molecules or polyhedra */ { float vert[3]; /* storage for center */ int ix[3]; /* array for lattice offset */ int j, k, saved_nvert; int atoms, loop; loop = 0; while (1) { // infinite loop here saved_nvert = NvertM; // save number currently in list for (atoms = 0; atoms < natom; atoms++) { // loop through atoms if (drvui->atoms[atoms].atom_fn != drvui->frame_no) continue; for (j = 0; j < 3; j++) { // put the base atom in the range 0-1 drvui->atoms[atoms].saved_xyz[j] = drvui->atoms[atoms].atom_xyz[j]; if (drvui->atoms[atoms].atom_xyz[j] < 0.0f) drvui->atoms[atoms].atom_xyz[j] += 1.0f; if (drvui->atoms[atoms].atom_xyz[j] > 1.0f) drvui->atoms[atoms].atom_xyz[j] -= 1.0f; } expand_atom (atoms); // generate all atoms of this flavor in unit cell for (j = 0; j < ncell; ++j) { // atoms in cell for (k = 0; k <= 2; ++k) vert[k] = drvui->cell_xyz[j][k]; add_vert (vert, 1000 * atoms + drvui->sym_op_no[j], 0, 1, drvui->sym_op_signed[j]); // add point to cell if inside box } } if (saved_nvert == NvertM) break; } while (1) { /* infinite loop here */ saved_nvert = NvertM; /* save number currently in list */ for (atoms = 0; atoms < natom; atoms++) { /* loop through atoms */ if (drvui->atoms[atoms].atom_fn != drvui->frame_no) continue; expand_atom (atoms); /* generate all atoms of this flavor in unit cell */ for (j = 0; j < ncell; ++j) { /*atoms in cell */ for (k = 0; k <= 2; ++k) vert[k] = drvui->cell_xyz[j][k]; add_vert (vert, 1000 * atoms + drvui->sym_op_no[j], 0, 1, drvui->sym_op_signed[j]); /* add point to cell if inside box */ } for (ix[0] = (int) drvui->frames[drvui->frame_no].cryst_lim[0] - 1; ix[0] <= (int) drvui->frames[drvui->frame_no].cryst_lim[3] + 1; ++ix[0]) { /* step through cells parallel a */ for (ix[1] = (int) drvui->frames[drvui->frame_no].cryst_lim[1] - 1; ix[1] <= (int) drvui->frames[drvui->frame_no].cryst_lim[4] + 1; ++ix[1]) { /* parallel b */ for (ix[2] = (int) drvui->frames[drvui->frame_no].cryst_lim[2] - 1; ix[2] <= (int) drvui->frames[drvui->frame_no].cryst_lim[5] + 1; ++ix[2]) { /* parallel c */ if (abs (ix[0]) + abs (ix[1]) + abs (ix[2]) != 0) { for (j = 0; j < ncell; ++j) { /*atoms in cell */ for (k = 0; k <= 2; ++k) vert[k] = ix[k] + drvui->cell_xyz[j][k]; add_vert (vert, 1000 * atoms + drvui->sym_op_no[j], 0, 1, drvui->sym_op_signed[j]); /* add point to cell if inside box */ } } } } } } if ((domolcomp == 0 && drvui->npoly == 1) || saved_nvert == NvertM) { for (atoms = 0; atoms < natom; atoms++) { /* loop through atoms */ if (drvui->atoms[atoms].atom_fn != drvui->frame_no) continue; for (j = 0; j < 3; j++) { // restore base atom position drvui->atoms[atoms].atom_xyz[j] = drvui->atoms[atoms].saved_xyz[j]; } } return; } if (loop == 0) fprintf (drvui->fcns, "\n"); loop++; fprintf (drvui->fcns, "Recursive Atom Addition, Loop No. %3d, %4d Atoms in List.\n", loop, NvertM - 1); } } /* end of build_box_contents */ /* ************************************************************** */ /* ************************************************************** */ void Calc_Rot (float v1[3], float v2[3]) /* routine to calculate rotation axes needed to put v1 parallel to Z and the projection of v2 parallel to Y */ { float u1[3], u2[3], u3[3], temp; double U[3][3]; int i, j; for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) U[i][j] = 0.0f; /* clear U */ temp = 0.0f; for (i = 0; i < 3; i++) { /* convert v1 to Cartesian */ u1[i] = 0.0f; for (j = 0; j < 3; j++) u1[i] += (float) drvui->b_mat[i][j] * v1[j]; temp += u1[i] * u1[i]; } if (temp <= 0.0) { u1[2] = 1.0f; /* if null input, make u1 = 0,0,1 */ U[2][2] = 1.0f; } else { temp = (float) sqrt (temp); for (i = 0; i < 3; i++) { /* make a unit vector */ u1[i] /= temp; U[i][2] = u1[i]; /* put column in U */ } } for (i = 0; i < 3; i++) { /* convert v2 to Cartesian */ u2[i] = 0.0f; for (j = 0; j < 3; j++) u2[i] += (float) drvui->b_mat[i][j] * v2[j]; } u3[0] = u2[1] * u1[2] - u1[1] * u2[2]; /* calculate u2 X u1 */ u3[1] = u2[2] * u1[0] - u2[0] * u1[2]; u3[2] = u2[0] * u1[1] - u1[0] * u2[1]; temp = 0.0f; for (i = 0; i < 3; i++) temp += u3[i] * u3[i]; if (temp <= 0.0) { u3[0] = 1.0f; /* if null input, make u3 = 1,0,0 */ U[0][0] = 1.0f; } else { temp = (float) sqrt (temp); for (i = 0; i < 3; i++) { /* make a unit vector */ u3[i] /= temp; U[i][0] = u3[i]; /* add column to U */ } } u2[0] = u1[1] * u3[2] - u3[1] * u1[2]; /* calculate u2 = u1 X u3 */ u2[1] = u1[2] * u3[0] - u1[0] * u3[2]; u2[2] = u1[0] * u3[1] - u3[0] * u1[1]; for (i = 0; i < 3; i++) U[i][1] = u2[i]; /* make determinant of U > 0 */ if (determinant (U) < 0.0) { for (i = 0; i < 3; i++) U[i][0] = -U[i][0]; } /* The rotation required to get the desired orientation, which is described by G_Rot, has been set up so G_Rot * U = I. Thus G_Rot = U(inv), U is unitary and U(inv) = U(transpose). */ for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) G_Rot[i][j] = (float) U[j][i]; /* calculate rotations */ temp = (float) (G_Rot[1][2] * G_Rot[1][2] + G_Rot[2][2] * G_Rot[2][2]); if (temp > 0.001) { float temp2; Yrot = (float) (atan (G_Rot[0][2] / sqrt (temp)) * RAD); temp2 = (float) (G_Rot[1][2] / cos (Yrot / RAD)); if (temp2 > 1.0) temp2 = 1.0f; if (temp2 < -1.0) temp2 = -1.0f; Xrot = -(float) asin (temp2) * (float) RAD; temp2 = -(float) (G_Rot[0][1] / cos (Yrot / RAD)); if (temp2 > 1.0) temp2 = 1.0f; if (temp2 < -1.0) temp2 = -1.0f; Zrot = (float) asin (temp2) * (float) RAD; } else { Yrot = -(float) asin (G_Rot[0][2]) * (float) RAD; Xrot = 0.0f; /* XXXXXXXXXXX - May not be right */ Zrot = 0.0f; /* XXXXXXXXXXX - May not be right */ } } /* ************************************************************** */ /* ************************************************************** */ void convert_ellipsoid (void) /* routine to convert ellipsoid coefficients Bij or Uij to betaij form */ { int i, j, save; for (i = 1; i < drvui->n_ellips; ++i) { if (drvui->ellips[i].ellips_ismod != 0) continue; save = drvui->ellips[i].ell_type / 1000; if (drvui->ellips[i].ell_type % 1000 != 0) { // multiply Uij and Bij by a*(i)*a*(j)/4 for (j = 0; j < 3; ++j) drvui->ellips[i].ellips[j] *= drvui->rec_lat_con[j] * drvui->rec_lat_con[j] * 0.25f; drvui->ellips[i].ellips[3] *= drvui->rec_lat_con[0] * drvui->rec_lat_con[1] * 0.25f; drvui->ellips[i].ellips[4] *= drvui->rec_lat_con[0] * drvui->rec_lat_con[2] * 0.25f; drvui->ellips[i].ellips[5] *= drvui->rec_lat_con[1] * drvui->rec_lat_con[2] * 0.25f; if (drvui->ellips[i].ell_type % 1000 == 1) // multiply Uij by 8pi^2 for (j = 0; j < 6; ++j) drvui->ellips[i].ellips[j] *= 78.9568f; } drvui->ellips[i].ell_type = 1000 * save; } } /* end of convert_ellipsoid */ /* ************************************************************** */ /* ************************************************************** */ void Conv_Sym_Mat (void) /* routine to convert the rotational part of a symmetry matrix to a Cartesian rotation */ { int i, j, k, l; double mat[3][3]; float B[3][3], Binv[3][3]; float tmp[3][3]; if (drvui->sys == 5) { /* hexagonal systems are special */ for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) { B[i][j] = (float) drvui->b_mat[i][j]; Binv[i][j] = B[i][j]; } matinv (Binv); } for (l = 0; l < drvui->ng; l++) { for (j = 0; j < 3; j++) { for (k = 0; k < 3; k++) { mat[j][k] = drvui->rss[l][j][k]; } } if (determinant (mat) < 0.0) { /* if improper rotation, negate all elements */ for (j = 0; j < 3; j++) { for (k = 0; k < 3; k++) { mat[j][k] *= -1.0f; } } } for (j = 0; j < 3; j++) for (k = 0; k < 3; k++) drvui->rssC[l][j][k] = (float) mat[j][k]; /* save a copy of the original */ if (drvui->sys == 5) { /* hexagonal systems are special */ float R[3][3]; for (j = 0; j < 3; j++) for (k = 0; k < 3; k++) R[j][k] = (float) mat[j][k]; matmul (B, R, tmp); matmul (tmp, Binv, R); /* The Cartesian matrix is B R Binv */ for (j = 0; j < 3; j++) for (k = 0; k < 3; k++) mat[j][k] = R[j][k]; } for (j = 0; j < 3; j++) { /* restore matrix */ for (k = 0; k < 3; k++) { drvui->rss[l][j][k] = (float) mat[j][k]; } } } } /* ************************************************************** */ /* ************************************************************** */ float dist (int j, int k) /* calculates distance between vertices at s_vert[j] and s_vert[k] */ { float d, t; int i; d = 0.0f; for (i = 0; i <= 2; ++i) { t = s_vert[3 * j + i] - s_vert[3 * k + i]; d += t * t; } return ((float) sqrt (d)); } /* ************************************************************** */ /* ************************************************************** */ float dot0_3d (float x0, float y0, float z0, float x1, float y1, float z1, float x2, float y2, float z2) { // 3D dot product of (P1-P0) and (P2-P0), John Burkardt return (x1 - x0) * (x2 - x0) + (y1 - y0) * (y2 - y0) + (z1 - z0) * (z2 - z0); } /* ************************************************************** */ /* ************************************************************** */ int eigen (float *biso, float beta[6], float valu[3], float vect[3][3]) /* routine to calculate eigenvalues 'valu' and vectors 'v' for * array of anisotropic thermal parameters 'beta', 'biso' is the equivalent * isotropic B * * some parts of this routine were copied from ORTEP */ { static double errnd = 1.0E-9; double b0, b1, b2; double a1, a2, phi; double a[3][3], b[3][3], w[3][3], u[3]; float v1[3], v2[3], v3[3]; double tem, sigma, smax; double Vect[3][3]; int i, j, l, ii, iii, i1, imax = 0; int neq; static double tpi2 = 2.0 * M_PI * M_PI; /* 2 pi^2 */ /* put beta into square symmetric matrix b (called M in ORTEP) */ for (i = 0; i < 3; i++) b[i][i] = beta[i]; b[0][1] = b[1][0] = beta[3]; b[0][2] = b[2][0] = beta[4]; b[1][2] = b[2][1] = beta[5]; /* multiply b * ginv to get w */ for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { w[i][j] = 0.0; for (l = 0; l < 3; l++) { w[i][j] += b[l][i] * drvui->ginv[j][l]; } } } sigma = 0.0; for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { a[i][j] = w[i][j]; sigma += a[i][j] * a[i][j]; } } if (sigma <= 0.0) return (0); /* error on null 'w' */ sigma = sqrt (sigma); /* get coefficients of third-order characteristic equation * Equation is -L^3 + b2 L^2 + b1 L + b0 = 0 */ b2 = a[0][0] + a[1][1] + a[2][2]; b1 = -a[0][0] * a[1][1] - a[0][0] * a[2][2] - a[1][1] * a[2][2] + a[0][2] * a[2][0] + a[0][1] * a[1][0] + a[1][2] * a[2][1]; b0 = a[0][0] * a[1][1] * a[2][2] + a[1][0] * a[2][1] * a[0][2] + a[2][0] * a[1][2] * a[0][1] - a[2][0] * a[0][2] * a[1][1] - a[0][0] * a[2][1] * a[1][2] - a[1][0] * a[0][1] * a[2][2]; *biso = (float) (4.0 * b2 / 3.0); /* transform to get to form x^3 + a1 x + a2 == 0 */ a1 = (-3.0 * b1 - b2 * b2) / 3.0; a2 = (-2.0 * b2 * b2 * b2 - 9.0 * b2 * b1 - 27.0 * b0) / 27.0; tem = (a2 * a2) / 4.0 + (a1 * a1 * a1) / 27.0; if (tem > errnd) { /* two complex roots */ fprintf (drvui->flout, "Complex Roots! tem = %f\n", tem); return (0); /* error if complex roots */ } else if (tem < -errnd) { /* 3 real and unequal roots */ phi = acos (-(a2 / 2.0) / sqrt (-(a1 * a1 * a1) / 27.0)); u[0] = 2.0 * sqrt (-a1 / 3.0) * cos (phi / 3.0) + b2 / 3.0; u[1] = 2.0 * sqrt (-a1 / 3.0) * cos (phi / 3.0 + 120.0 / RAD) + b2 / 3.0; u[2] = 2.0 * sqrt (-a1 / 3.0) * cos (phi / 3.0 + 240.0 / RAD) + b2 / 3.0; } else { double sign_a2 = 1.0; /* Workaround brain-dead cbrt routine in Windows */ if (a2 < 0.0) { sign_a2 = -1.0; a2 = fabs(a2); } /* 3 real roots with at least 2 being equal */ u[0] = -2.0 * sign_a2 * cbrt (a2 / 2.0) + b2 / 3.0; u[1] = sign_a2 * cbrt (a2 / 2.0) + b2 / 3.0; u[2] = u[1]; } for (j = 0; j < 2; j++) { /* sort roots in increasing order */ if (u[j] > u[j + 1]) { tem = u[j + 1]; u[j + 1] = u[j]; u[j] = tem; } } for (i = 0; i < 3; i++) if (valu[i] < 0.0) valu[i] = 0.001f; else valu[i] = (float) sqrt (u[i] / tpi2); /* count multiple roots */ neq = 1; for (j = 0; j < 2; j++) if (fabs (u[j] - u[j + 1]) < errnd) neq++; if (neq > 2) { /* 3 equal roots */ for (ii = 0; ii < 3; ii++) { for (i = 0; i < 3; i++) vect[i][ii] = 0.0; vect[ii][ii] = 1.0; } return (1); } else if (neq == 2) { for (ii = 0; ii < 3; ii++) { v1[ii] = v2[ii] = v3[ii] = 0.0; } if (drvui->sys == 5) { // hexagonal /* With 2 equal eigenvalues, we have degenerate vectors */ if (fabs (u[0] - u[1]) < errnd) { v3[2] = 1.0f; // 3rd vector is unique v1[0] = 1.0f; } else { v3[0] = 1.0f; // 1st one is v1[2] = 1.0f; } } else if (drvui->sys == 6) { // cubic with atom at xxx if (fabs (u[0] - u[1]) < errnd) { v3[0] = v3[1] = v3[2] = (float) sqrt (3.0) / 3.0f; v1[0] = -(float) sqrt (2.0) / 2.0f; v1[1] = -v1[0]; } else { v1[0] = v1[1] = v1[2] = (float) sqrt (3.0) / 3.0f; v3[0] = -(float) sqrt (2.0) / 2.0f; v3[1] = -v3[0]; } } else { // tetragonal if (fabs (u[0] - u[1]) < errnd) { v3[2] = 1.0f; // 3rd vector is unique v2[1] = 1.0f; v1[0] = 1.0f; } else { v3[0] = 1.0f; // 1st one is v1[1] = 1.0f; v2[2] = 1.0f; } } vcross (v3, v1, v2); // v1, v2 and v3 are mutually perp. unit vectors vnormalize (v2); for (j = 0; j < 3; j++) { vect[0][j] = v1[j]; vect[1][j] = v2[j]; vect[2][j] = v3[j]; } return (1); } for (ii = 0; ii < 3; ii++) { for (iii = 0; iii < 3; iii++) { for (i = 0; i < 3; i++) a[i][iii] = w[i][iii]; a[iii][iii] = w[iii][iii] - u[ii]; } smax = 0.0; for (i = 0; i < 3; i++) { i1 = (i < 2) ? i + 1 : 0; b[0][i] = a[1][i] * a[2][i1] - a[2][i] * a[1][i1]; b[1][i] = a[2][i] * a[0][i1] - a[0][i] * a[2][i1]; b[2][i] = a[0][i] * a[1][i1] - a[1][i] * a[0][i1]; tem = b[0][i] * b[0][i] + b[1][i] * b[1][i] + b[2][i] * b[2][i]; if (tem > smax) { smax = tem; imax = i; } } if (smax <= errnd) return (0); smax = (float) sqrt (smax); for (i = 0; i < 3; i++) v2[i] = (float) (b[i][imax] / smax); for (i = 0; i < 3; i++) { /* Convert v2 to cartesian system */ v1[i] = 0.0; for (j = 0; j < 3; j++) v1[i] += (float) drvui->b_mat[i][j] * v2[j]; } vnormalize (v1); for (i = 0; i < 3; i++) Vect[ii][i] = v1[i]; /* unit vector */ } if (determinant (Vect) < 0.97) { for (i = 0; i < 3; i++) { v2[i] = (float) Vect[1][i]; v3[i] = (float) Vect[2][i]; } vcross (v2, v3, v1); /* Set is not orthogonal -the smallest root is probably wrong */ for (i = 0; i < 3; i++) Vect[0][i] = v1[i]; } for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) vect[i][j] = (float) Vect[i][j]; return (1); } /* ************************************************************** */ /* ************************************************************** */ void find_all_in_box (int i) /* routine to locate all atoms of type 'i' in the display box */ /* i - atom number */ { int n, j, k, l; /* loop indices */ int sym_no; /* symmetry number */ #ifndef WIN32 int* itmp; float* ftmp; #endif for (n = 1; n < NvertM; n++) { /* loop through the Master list */ j = (int) drvui->atom_no[n] / 1000; /* extract atom number */ if (j == i) { drvui->orig_atom_no[nvert] = i; sym_no = drvui->atom_no[n] - 1000 * j; /* symmetry operator number */ for (k = 0; k < 3; k++) { o_vert[3 * nvert + k] = xypos[3 * n + k]; o_vert_nm[3 * nvert + k] = xypos_nm[3 * n + k]; } for (k = 0; k < 3; k++) { s_vert[3 * nvert + k] = 0.0f; for (l = 0; l < 3; l++) { /* calculate cartesian coordinates */ s_vert[3 * nvert + k] += (float) drvui->b_mat[k][l] * (o_vert[3 * nvert + l] - origin[l]); } } vert_sym_nos[nvert] = drvui->atom_so[n]; vert_sym_no[nvert++] = sym_no; if (nvert > drvui->verts_alloc) { Error_Box ("Too many vertices for dimensions - please report to developers."); return; } if (nvert > 2 * NvertM) { #ifdef WIN32 Error_Box ("Overrun of vert_sym_no. Please send 'str' file\n" "to Larry.Finger@@lwfinger.net."); exit (0); #else itmp = (int *) realloc (vert_sym_no, (nvert + 2) * sizeof (int)); if (itmp) vert_sym_no = itmp; else Error_Box ("Unable to expand storage for vert_sym_no. (Out of memory)\n"); itmp = (int *) realloc (vert_sym_nos, (nvert + 2) * sizeof (int)); if (itmp) vert_sym_nos = itmp; else Error_Box ("Unable to expand storage for vert_sym_nos. (Out of memory)\n"); itmp = (int *) realloc (drvui->orig_atom_no, (nvert + 2) * sizeof (int)); if (itmp) drvui->orig_atom_no = itmp; else Error_Box ("Unable to expand storage for orig_atom_no. (Out of memory)\n"); ftmp = (float *) realloc (o_vert, (6 * (nvert + 2) * sizeof (float))); if (ftmp) o_vert = ftmp; else Error_Box ("Unable to expand storage for o_vert. (Out of memory)\n"); ftmp = (float *) realloc (o_vert_nm, (6 * (nvert + 2) * sizeof (float))); if (ftmp) o_vert_nm = ftmp; else Error_Box ("Unable to expand storage for o_vert_nm. (Out of memory)\n"); #endif } } } } /* end of find_all_in_box */ /* ************************************************************** */ /* ************************************************************** */ void generate_arrows (void) // routine to generate arrow objects for magnetic moments { int Arrow_Count; // Counter for number output int i, k, l; // loop counters float glr, glb, glg; GLUquadricObj *glu_quadObj; float base; float x[3], xp[3], yp[3]; int xi, xj, xk; float phi, chi; int savedNvertM = NvertM; // save the end of the vertex list char col_arrow_v[40]; char col_arrow_p[40]; Arrow_Count = 0; glu_quadObj = gluNewQuadric (); for (i = 0; i < drvui->nmag; ++i) { // loop through magnetic arrows if (drvui->arrows[i].arrow_fn != drvui->frame_no) continue; for (k = 0; k < 3; k++) { x[k] = drvui->arrows[i].mag_xp[k] - drvui->xyzoff[k]; } for (xi = -3; xi <= 3; xi++) { xp[0] = (float) xi; for (xj = -3; xj <= 3; xj++) { xp[1] = (float) xj; for (xk = -3; xk <= 3; xk++) { xp[2] = (float) xk; // xp is a magnetic cell translation for (k = 0; k < 3; k++) { yp[k] = x[k]; // yp will be position in nuclear cell for (l = 0; l < 3; l++) { yp[k] += drvui->mag_matrix[k][l] * xp[l]; } } add_vert (yp, 1000 * (i + drvui->atom_alloc), 0, 0, 0); // add vector to vertex list - NOT modulated?? } } } } // end of loop through magnetic arrows for (k = savedNvertM; k < NvertM; k++) { float tmp, tmp1; i = drvui->atom_no[k] / 1000 - drvui->atom_alloc; // get number of magnetic item strcpy (col_arrow_v, drvui->arrows[i].col_arrow); strcpy (col_arrow_p, col_arrow_v); Transform_VRML_Color (col_arrow_v); Transform_POV_Color (col_arrow_p); for (l = 0; l < 3; l++) { x[l] = drvui->arrows[i].mag_xc[l]; } double t = sqrt (x[0] * x[0] + x[1] * x[1] + x[2] * x[2]); if (t < 0.002) continue; // skip this arrow if 0 length for (l = 0; l < 3; l++) { x[l] /= (float) t; } t = sqrt (x[0] * x[0] + x[1] * x[1]); chi = (float) atan2 (t, (double) x[2]); if (t > 0.001) phi = (float) atan2 (x[0] / t, x[1] / t); else phi = 0.0f; glLoadName (200000 + i); glPushName (k); glPushMatrix (); (void) sscanf (col_arrow_v, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); glTranslatef (s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); glRotatef (-phi * (float) RAD, 0.0, 0.0, 1.0f); glRotatef (-chi * (float) RAD, 1.0f, 0., 0.); glTranslatef (0.0, 0.0, -drvui->arrows[i].arrow_length / 2.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->arrows[i].arrow_diam, drvui->arrows[i].arrow_diam, 0.9 * drvui->arrows[i].arrow_length, 10, 1); glPopMatrix (); glPushMatrix (); glTranslatef (s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); glRotatef (-phi * (float) RAD, 0.0, 0.0, 1.0f); glRotatef (-chi * (float) RAD, 1.0f, 0., 0.); glTranslatef (0.0f, 0.0f, drvui->arrows[i].arrow_length * 0.27f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->arrows[i].arrow_diam * 2.0, 0.01, 0.4 * drvui->arrows[i].arrow_length, 10, 1); glPopMatrix (); glPopName (); // arrow in POV if (doPOV) { tmp = 0.5f * drvui->arrows[i].arrow_length; base = 2.0f * drvui->arrows[i].arrow_diam; fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " union{\n"); fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " cylinder{ < 0,0,%8.5f > , < 0,0,%8.5f >,%8.5f\n", -0.5f * drvui->arrows[i].arrow_length, 0.27f * drvui->arrows[i].arrow_length, drvui->arrows[i].arrow_diam); fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", col_arrow_p); fprintf (drvui->fpoutp, " finish{phong %5.2f phong_size %5.2f}}\n }\n", drvui->Phong_Value, drvui->Phong_Size); tmp1 = 0.27f * drvui->arrows[i].arrow_length; tmp = 0.77f * drvui->arrows[i].arrow_length; fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " cone{<0, 0, %8.5f>, %8.5f, <0, 0, %8.5f>, 0 \n", tmp1, base, tmp); fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", col_arrow_p); fprintf (drvui->fpoutp, " finish{phong %5.2f phong_size %5.2f}}\n }\n", drvui->Phong_Value, drvui->Phong_Size); fprintf (drvui->fpoutp, " rotate <%8.5f,0,0>\n", -chi * RAD); fprintf (drvui->fpoutp, " rotate <0,0,%8.5f>\n", -phi * RAD); fprintf (drvui->fpoutp, " translate <%8.5f, %8.5f, %8.5f>\n }}\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, (%5.2f,%5.2f,%5.2f)--(%5.2f,%5.2f,%5.2f),\n", s_vert[3 * k]-0.8f*drvui->arrows[i].mag_xc[0], s_vert[3 * k + 1]-0.8f*drvui->arrows[i].mag_xc[1], s_vert[3 * k + 2]-0.8f*drvui->arrows[i].mag_xc[2], s_vert[3 * k]+1.2f*drvui->arrows[i].mag_xc[0], s_vert[3 * k + 1]+1.2f*drvui->arrows[i].mag_xc[1], s_vert[3 * k + 2]+1.2f*drvui->arrows[i].mag_xc[2]); fprintf (drvui->fpouta, "\tlinewidth(%.2f)+rgb(%.2f,%.2f,%.2f),EndArrow3(DefaultHead3,%.2f),currentlight);\n", 20.f*drvui->arrows[i].arrow_diam,glr,glg,glb,4.f*20.f*drvui->arrows[i].arrow_diam); } // arrow in VRML float d1, d2, d3, alpha, temp; float cosalp; d1 = x[1]; d2 = -x[0]; d3 = 0.0f; temp = (float) sqrt (d1 * d1 + d2 * d2 + d3 * d3); if (temp < 0.001f) { d1 = 1.0; temp = 1.0; } d1 /= temp; d2 /= temp; d3 /= temp; cosalp = x[2] / (float) sqrt (x[0] * x[0] + x[1] * x[1] + x[2] * x[2]);; alpha = -(float) acos (cosalp); if (doVrml) { if (Vrml2) { // cylinder for shaft of arrow fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " rotation %6.3f %6.3f %6.3f %7.3f\n", d1, d2, d3, alpha); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); fprintf (drvui->fpoutv, " children [\n"); fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 1.5708\n"); fprintf (drvui->fpoutv, " translation 0 0 %5.3f\n", -0.05f * drvui->arrows[i].arrow_length); fprintf (drvui->fpoutv, " children [\n"); fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry Cylinder {\n"); fprintf (drvui->fpoutv, " radius %f\n", drvui->arrows[i].arrow_diam); fprintf (drvui->fpoutv, " height %f\n", 0.9f * drvui->arrows[i].arrow_length); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material " "{ diffuseColor %s}}\n", col_arrow_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " ]\n"); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " ]\n"); fprintf (drvui->fpoutv, " }\n"); // Cone at end of arrow fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " rotation %6.3f %6.3f %6.3f %7.3f\n", d1, d2, d3, alpha); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); fprintf (drvui->fpoutv, " children Transform {\n"); fprintf (drvui->fpoutv, " children [\n"); fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 1.5708\n"); fprintf (drvui->fpoutv, " translation 0 0 %5.3f\n", 0.5f * drvui->arrows[i].arrow_length); fprintf (drvui->fpoutv, " children [\n"); fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry Cone {\n"); fprintf (drvui->fpoutv, " bottomRadius %f\n", 2.0 * drvui->arrows[i].arrow_diam); fprintf (drvui->fpoutv, " height %f\n", drvui->arrows[i].arrow_length * 0.4); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material " "{ diffuseColor %s}}\n", col_arrow_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " ]\n"); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " ]\n"); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " }\n"); } else { // VRML 1 fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); fprintf (drvui->fpoutv, " rotation %6.3f %6.3f %6.3f %7.3f\n }\n", d1, d2, d3, alpha); fprintf (drvui->fpoutv, " Material {diffuseColor %s}\n", col_arrow_v); fprintf (drvui->fpoutv, " Rotation{rotation 1 0 0 1.5708}\n"); fprintf (drvui->fpoutv, " Cylinder {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " radius %f\n", drvui->arrows[i].arrow_diam); fprintf (drvui->fpoutv, " height %f\n", 0.9f * drvui->arrows[i].arrow_length); fprintf (drvui->fpoutv, " }\n }\n"); fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); fprintf (drvui->fpoutv, " rotation %6.3f %6.3f %6.3f %7.3f\n }\n", d1, d2, d3, alpha); fprintf (drvui->fpoutv, " Material {diffuseColor %s}\n", col_arrow_v); fprintf (drvui->fpoutv, " Transform{\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 1.5708\n"); fprintf (drvui->fpoutv, " translation 0 0 %5.3f\n }\n", 0.5f * drvui->arrows[i].arrow_length); fprintf (drvui->fpoutv, " Cone {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " bottomRadius %f\n", 2.0 * drvui->arrows[i].arrow_diam); fprintf (drvui->fpoutv, " height %f\n", drvui->arrows[i].arrow_length * 0.4); fprintf (drvui->fpoutv, " }\n }\n"); } } Arrow_Count++; } gluDeleteQuadric (glu_quadObj); if (Arrow_Count > 0) { fprintf (drvui->fcns, "%4d magnetic moment arrows.\n", Arrow_Count); fprintf (drvui->flout, "Generated %4d arrows.\n", Arrow_Count); } NvertM = savedNvertM; // restore vertex count } // end of generate_arrows /* ************************************************************** */ /* ************************************************************** */ void generate_bonds (void) /* routine to generate bond descriptions and add then to edit list */ { int start, same_type; int i, j, k; /* loop counters */ int N_Bond; /* Counter for number of bonds of a type */ int l1; /* loop counter for matrix operations */ int nvert1; /* vertex counter */ int Bond_Count; /* Counter for bonds output */ char bnd1[4], bnd2[4]; /* temporary storage of bond labels */ float d; /* bond distance */ float df[3]; /* vector difference */ float beta; /* rotation angle */ float gamma; /* another rotation angle */ float at1[3], at2[3]; /*initial coordinates of bond endpoints */ float clip0, clip1; /* clipping scale factors */ int m, l2, l3, out = 0; int ell[2] = { 0, 0 }; /* save ellipsoid numbers */ int is_ellipsoid[2] = { 0, 0 }; /* ellipsoid markers - for moving bond endpoint */ int o1, p, p1, q, r; /* loop variables for rotation matrix calculation */ float elrot0[3][3]; /* rotation matrices of ellipsoids */ float Z0[3], Z1[3]; /* components of rms displacement along bond */ int *ellips_id; int *ellips_num; int jj; float factor, rms0, rms1; float glr, glg, glb; int numdashes; float dashes = 5.0f; float mf; GLUquadricObj *glu_quadObj; int omit; char col_bond_p[40]; char col_bond_v[40]; if (drvui->nbond == 1) return; /* exit if no work to be done */ Bond_Count = 0; if (! (ellips_id = (int *) zalloc ((unsigned) ((long) (drvui->verts_alloc * sizeof (int)))))) { Error_Box ("Unable to get ellips_id allocation!"); return; } if (! (ellips_num = (int *) zalloc ((unsigned) ((long) (drvui->verts_alloc * sizeof (int)))))) { Error_Box ("Unable to get ellips_num allocation!"); free (ellips_id); return; } glu_quadObj = gluNewQuadric (); for (i = 1; i < drvui->nbond; ++i) { /* loop through bond types */ if (drvui->bonds[i].bond_fn != drvui->frame_no) continue; // skip if not in this frame strcpy (col_bond_p, drvui->bonds[i].col_bond); strcpy (col_bond_v, col_bond_p); Transform_VRML_Color (col_bond_v); Transform_POV_Color (col_bond_p); nvert = 0; /* empty the vertex list */ for (j = 0; j < natom; j++) { /* loop through atom types */ if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; int o = drvui->atoms[j].atom_n; if (((o & 255) > 0) || (((o >> 24) & 255) > 0)) { // sphere or ellipsoid o = (drvui->atoms[j].atom_n >> 24) & 255; if (o > 0) { // ellipsoid if (check_atom_name (drvui->bonds[i].bond_l1, drvui->ellips[o].ellips_l)) { if (drvui->do_ellipsoids == 1 && drvui->El_Cutout == 1 && drvui->ellips[o].ell_type > 100) { /* skip if B iso */ is_ellipsoid[0] = 1; /* or no cutout */ ell[0] = o; } o = nvert; find_all_in_box (j); // get all atoms of type j for (p = o; p < nvert; p++) ellips_id[p] = ell[0]; // save ellipsoid id for these entries ellips_num[p] = j; } } else { // sphere o = drvui->atoms[j].atom_n & 255; // number of sphere if (check_atom_name (drvui->bonds[i].bond_l1, drvui->spheres[o].sphere_l)) { find_all_in_box (j); /* get all atoms of type j */ is_ellipsoid[0] = 0; } } /* o > 0 */ } } /* for (j=0;jbonds[i].bond_l1[0]; bnd1[1] = drvui->bonds[i].bond_l1[1]; bnd1[2] = drvui->bonds[i].bond_l1[2]; bnd1[3] = drvui->bonds[i].bond_l1[3]; nvert1 = nvert; if (check_atom_name (drvui->bonds[i].bond_l1, drvui->bonds[i].bond_l2)) { bnd2[0] = drvui->bonds[i].bond_l1[0]; /* atoms are same type */ bnd2[1] = drvui->bonds[i].bond_l1[1]; bnd2[2] = drvui->bonds[i].bond_l1[2]; bnd2[3] = drvui->bonds[i].bond_l1[3]; is_ellipsoid[1] = is_ellipsoid[0]; ell[1] = ell[0]; same_type = 1; } else { bnd2[0] = drvui->bonds[i].bond_l2[0]; bnd2[1] = drvui->bonds[i].bond_l2[1]; bnd2[2] = drvui->bonds[i].bond_l2[2]; bnd2[3] = drvui->bonds[i].bond_l2[3]; same_type = 0; /* atoms i and j are not the same type */ for (j = 0; j < natom; ++j) { /* loop through atom types */ if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if (((drvui->atoms[j].atom_n & 255) > 0) || (((drvui->atoms[j].atom_n >> 24) & 255) > 0)) { // sphere or ellipsoid int o; o = (drvui->atoms[j].atom_n >> 24) & 255; if (o > 0) { // ellipsoid if (check_atom_name (drvui->bonds[i].bond_l2, drvui->ellips[o].ellips_l)) { if (drvui->do_ellipsoids == 1 && drvui->El_Cutout == 1 && drvui->ellips[o].ell_type > 100) { /* skip if B iso */ is_ellipsoid[1] = 1; /* or no cutout */ ell[1] = o; } o = nvert; find_all_in_box (j); /* get all atoms of type j */ for (p = o; p < nvert; p++) ellips_id[p] = ell[1]; /* save ellipsoid type */ ellips_num[p] = j; } } else { o = drvui->atoms[j].atom_n & 255; // sphere number if (check_atom_name (drvui->bonds[i].bond_l2, drvui->spheres[o].sphere_l)) { find_all_in_box (j); /* get all atoms of type j */ is_ellipsoid[1] = 0; } } // o > 0 } } /* for (j=0;j 0) && (nvert > nvert1)) || (same_type == 1)) { N_Bond = 0; for (j = 0; j < nvert1; ++j) { /* loop through atoms of type 1 */ start = nvert1; if (same_type == 1) start = j; for (k = start; k < nvert; ++k) { /* loop on type 2 atoms */ d = dist (j, k); /* get atomic distance */ if ((d >= drvui->bonds[i].bond_min) && (d <= drvui->bonds[i].bond_max)) { /* here if distance within range */ df[0] = df[1] = drvui->Bond_Mult * drvui->bonds[i].bond_size; /* scaling */ df[2] = 0.5f * d; Bond_Count++; /* update count */ for (p = 0; p < 3; p++) { /* initialize endpoints of bond */ Z0[p] = s_vert[3 * j + p]; Z1[p] = s_vert[3 * k + p]; } if (drvui->do_ellipsoids == 1 && drvui->El_Cutout == 1) { /* Elipsoid has octant cutout, calculate rms displacement along bond */ /* calculate multiplier - the 0.9 forces the end of the bond closer to the ellipsoid */ factor = (float) (drvui->Ellipsoid_Scale * 0.9 / (PI * d * 1.41421356)); /* Mean-square displacement of a scaled thermal ellipsoid along the direction of a bond is given by: */ /* */ /* D = factor^2 * (X'G'RBR'GX) */ /* */ /* where X is the interatomic vector given in triclinic fractional coordinates, */ /* G is the lattice metric with the ij'th element given by a[i].a[j], */ /* R is the rotational part of the symmetry operation that transform atom i, */ /* B is a square matrix of the betaij thermal factors, */ /* and a prime indicates the transpose of the matrix. */ /* */ if (is_ellipsoid[0] == 1) { /* at one end of bond */ float B[3][3], BP[3][3]; o1 = vert_sym_no[j]; p1 = ellips_id[j]; /* have original ellipsoid number */ jj = ellips_num[j]; if (drvui->ellips[p1].ellips_ismod != 0) { /* apply modulation */ float uij[6]; float vert[3]; vert[0] = o_vert_nm[3 * j]; vert[1] = o_vert_nm[3 * j + 1]; vert[2] = o_vert_nm[3 * j + 2]; if (modulate_uij (vert, p1, jj, o1, uij) == 1) { /* if n.p.d, keep average value */ for (p = 0; p < 3; p++) B[p][p] = drvui->ellips[p1].ellips[p]; // extract betaij's into square matrix B[0][1] = B[1][0] = drvui->ellips[p1].ellips[3]; B[0][2] = B[2][0] = drvui->ellips[p1].ellips[4]; B[1][2] = B[2][1] = drvui->ellips[p1].ellips[5]; } else { /* use modulated values */ for (p = 0; p < 3; p++) B[p][p] = uij[p]; // extract betaij's into square matrix B[0][1] = B[1][0] = uij[3]; B[0][2] = B[2][0] = uij[4]; B[1][2] = B[2][1] = uij[5]; } } else { /* not modulated */ for (p = 0; p < 3; p++) B[p][p] = drvui->ellips[p1].ellips[p]; // extract betaij's into square matrix B[0][1] = B[1][0] = drvui->ellips[p1].ellips[3]; B[0][2] = B[2][0] = drvui->ellips[p1].ellips[4]; B[1][2] = B[2][1] = drvui->ellips[p1].ellips[5]; } for (p = 0; p < 3; p++) { df[p] = 0.0; for (q = 0; q < 3; ++q) { elrot0[p][q] = 0.0; df[p] += drvui->ginv[q][p] * (o_vert[3 * k + q] - o_vert[3 * j + q]); for (r = 0; r < 3; r++) elrot0[p][q] += B[p][r] * drvui->rssC[o1][q][r]; } } for (p = 0; p < 3; p++) { for (q = 0; q < 3; q++) { BP[p][q] = 0.0; for (r = 0; r < 3; r++) BP[p][q] += (float) drvui->rssC[o1][p][r] * elrot0[r][q]; /* BP is rotated betij matrix */ } } for (p = 0; p < 3; p++) { Z0[p] = 0.0; for (q = 0; q < 3; q++) Z0[p] += df[q] * BP[q][p]; } /* rms0 is the scaled rms displacement value of the ellipsoid in the direction of the bond */ rms0 = factor * (float) sqrt (Z0[0] * df[0] + Z0[1] * df[1] + Z0[2] * df[2]); /* calculate components of end point at intersection of ellipsoid and bond */ for (q = 0; q < 3; q++) Z0[q] = s_vert[3 * j + q] + (s_vert[3 * k + q] - s_vert[3 * j + q]) * rms0 / d; } /* if is_ellipsoid[0] */ if (is_ellipsoid[1] == 1) { /* ellipsoid at other end of bond */ float B[3][3], BP[3][3]; o1 = vert_sym_no[k]; p1 = ellips_id[k]; /* have original ellipsoid number */ jj = ellips_num[k]; if (drvui->ellips[p1].ellips_ismod != 0) { /* apply modulation if needed */ float uij[6]; float vert[3]; vert[0] = o_vert_nm[3 * k]; vert[1] = o_vert_nm[3 * k + 1]; vert[2] = o_vert_nm[3 * k + 2]; if (modulate_uij (vert, p1, jj, o1, uij) == 1) { /* if n.p.d, use average value */ for (p = 0; p < 3; p++) B[p][p] = drvui->ellips[p1].ellips[p]; /* extract betaij's into square matrix */ B[0][1] = B[1][0] = drvui->ellips[p1].ellips[3]; B[0][2] = B[2][0] = drvui->ellips[p1].ellips[4]; B[1][2] = B[2][1] = drvui->ellips[p1].ellips[5]; } else { for (p = 0; p < 3; p++) B[p][p] = uij[p]; // extract betaij's into square matrix B[0][1] = B[1][0] = uij[3]; B[0][2] = B[2][0] = uij[4]; B[1][2] = B[2][1] = uij[5]; } } else { /* not modulated */ for (p = 0; p < 3; p++) B[p][p] = drvui->ellips[p1].ellips[p]; /* extract betaij's into square matrix */ B[0][1] = B[1][0] = drvui->ellips[p1].ellips[3]; B[0][2] = B[2][0] = drvui->ellips[p1].ellips[4]; B[1][2] = B[2][1] = drvui->ellips[p1].ellips[5]; } for (p = 0; p < 3; p++) { df[p] = 0.0; for (q = 0; q < 3; q++) { elrot0[p][q] = 0.0; df[p] += drvui->ginv[q][p] * (o_vert[3 * k + q] - o_vert[3 * j + q]); for (r = 0; r < 3; ++r) elrot0[p][q] += B[p][r] * drvui->rssC[o1][q][r]; } } for (p = 0; p < 3; p++) { for (q = 0; q < 3; q++) { BP[p][q] = 0.0; for (r = 0; r < 3; r++) BP[p][q] += (float) drvui->rssC[o1][p][r] * elrot0[r][q]; /* BP is rotated betij matrix */ } } for (p = 0; p < 3; p++) { Z1[p] = 0.0; for (q = 0; q < 3; q++) Z1[p] += df[q] * BP[q][p]; } /* rms1 is the scaled rms displacement value of the ellipsoid in the direction of the bond */ rms1 = factor * (float) sqrt (Z1[0] * df[0] + Z1[1] * df[1] + Z1[2] * df[2]); /* calculate components of end point at intersection of ellipsoid and bond */ for (q = 0; q < 3; q++) Z1[q] = s_vert[3 * k + q] - (s_vert[3 * k + q] - s_vert[3 * j + q]) * rms1 / d; } /* if is_ellipsoid[1] */ } /* if any segmented ellipsoids present */ for (l1 = 0; l1 < 3; l1++) { at1[l1] = (float) Z0[l1]; at2[l1] = (float) Z1[l1]; df[l1] = (float) (Z1[l1] - Z0[l1]); } if (clipflag != 0) { out = 0; l2 = 0; l3 = 0; clip0 = 0.0f; clip1 = 1.0f; for (l1 = 0; l1 < 3; l1++) { if (o_vert[3 * j + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] - 0.01 || o_vert[3 * j + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3] + 0.01) l2 = 1; if (o_vert[3 * k + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] - 0.01 || o_vert[3 * k + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3] + 0.01) l3 = 1; } if (l2 && l3) out = 1; /* both atoms outside */ if (l3) clip1 = 0.5f; if (l2) clip0 = 0.5f; at2[0] = at1[0] + clip1 * df[0]; at2[1] = at1[1] + clip1 * df[1]; at2[2] = at1[2] + clip1 * df[2]; at1[0] = at1[0] + clip0 * df[0]; at1[1] = at1[1] + clip0 * df[1]; at1[2] = at1[2] + clip0 * df[2]; } /* if clipflag */ omit = 0; for (l1 = 0; l1 < Omit->nomits; l1++) { if (Omit->omit1[l1] == i * 1000 && Omit->omit2[l1] == Bond_Count) omit = 1; } if ((clipflag == 0 || out == 0) && omit == 0) { if (doPOV) { fprintf (drvui->fpoutp, " /* Bond: %c%c %8.5f %8.5f %8.5f TO %c%c %8.5f %8.5f %8.5f*/\n", bnd1[0], bnd1[1], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2], bnd2[0], bnd2[1], o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); if (drvui->bonds[i].bond_style == 0) { /* solid bonds */ fprintf (drvui->fpoutp, " cylinder{<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>, %8.5f \n", at1[0], at1[1], at1[2], at2[0], at2[1], at2[2], drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_bond_p); fprintf (drvui->fpoutp, " }\n"); } else { /* dashed bonds */ numdashes = drvui->bonds[i].bond_style; dashes = (float) numdashes; for (m = 0; m < 3; m++) df[m] = (float) (at2[m] - at1[m]); fprintf (drvui->fpoutp, " cylinder{<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>, %8.5f \n", at1[0], at1[1], at1[2], at1[0] + df[0] / dashes, at1[1] + df[1] / dashes, at1[2] + df[2] / dashes, drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_bond_p); fprintf (drvui->fpoutp, " }\n"); for (m = 2; m < numdashes - 1; m += 2) { mf = (float) m; fprintf (drvui->fpoutp, " cylinder{<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>, %8.5f \n", at1[0] + df[0] * mf / dashes, at1[1] + df[1] * mf / dashes, at1[2] + df[2] * mf / dashes, at1[0] + df[0] * (mf + 1.) / dashes, at1[1] + df[1] * (mf + 1.) / dashes, at1[2] + df[2] * (mf + 1.) / dashes, drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_bond_p); fprintf (drvui->fpoutp, " }\n"); } fprintf (drvui->fpoutp, " cylinder{<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>, %8.5f \n", at1[0] + df[0] * (dashes - 1.) / dashes, at1[1] + df[1] * (dashes - 1.) / dashes, at1[2] + df[2] * (dashes - 1.) / dashes, at2[0], at2[1], at2[2], drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_bond_p); fprintf (drvui->fpoutp, " }\n"); } } if (doAsy) { (void) sscanf (col_bond_v, "%f %f %f", &glr, &glg, &glb); fprintf (drvui->fpouta, " // Bond: %c%c %8.5f %8.5f %8.5f TO %c%c %8.5f %8.5f %8.5f\n", bnd1[0], bnd1[1], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2], bnd2[0], bnd2[1], o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); if (drvui->bonds[i].bond_style == 0) { /* solid bonds */ fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),", at1[0], at1[1], at1[2], at2[0], at2[1], at2[2]); fprintf (drvui->fpouta, "rgb(%4.2f,%4.2f,%4.2f)+linewidth(%5.2f) );\n", glr,glg,glb, 25. * drvui->Bond_Mult * drvui->bonds[i].bond_size); } else { /* dashed bonds */ numdashes = drvui->bonds[i].bond_style; dashes = (float) numdashes; for (m = 0; m < 3; m++) df[m] = (float) (at2[m] - at1[m]); fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),", at1[0], at1[1], at1[2], at1[0] + df[0] / dashes, at1[1] + df[1] / dashes, at1[2] + df[2] / dashes); fprintf (drvui->fpouta, "rgb(%4.2f,%4.2f,%4.2f)+linewidth(%5.2f)+squarecap );\n", glr,glg,glb, 25. * drvui->Bond_Mult * drvui->bonds[i].bond_size); for (m = 2; m < numdashes - 1; m += 2) { mf = (float) m; fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),", at1[0] + df[0] * mf / dashes, at1[1] + df[1] * mf / dashes, at1[2] + df[2] * mf / dashes, at1[0] + df[0] * (mf + 1.) / dashes, at1[1] + df[1] * (mf + 1.) / dashes, at1[2] + df[2] * (mf + 1.) / dashes); fprintf (drvui->fpouta, "rgb(%4.2f,%4.2f,%4.2f)+linewidth(%5.2f)+squarecap );\n", glr,glg,glb, 25. * drvui->Bond_Mult * drvui->bonds[i].bond_size); } fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),", at1[0] + df[0] * (dashes - 1.) / dashes, at1[1] + df[1] * (dashes - 1.) / dashes, at1[2] + df[2] * (dashes - 1.) / dashes, at2[0], at2[1], at2[2]); fprintf (drvui->fpouta, "rgb(%4.2f,%4.2f,%4.2f)+linewidth(%5.2f)+squarecap );\n", glr,glg,glb, 25. * drvui->Bond_Mult * drvui->bonds[i].bond_size); } } N_Bond++; if (doVrml && no_comment == 0) fprintf (drvui->fpoutv, "# Bond: %c%c %8.5f %8.5f %8.5f TO %c%c %8.5f %8.5f %8.5f\n", bnd1[0], bnd1[1], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2], bnd2[0], bnd2[1], o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); for (m = 0; m < 3; m++) df[m] = (float) (at2[m] - at1[m]); d = (float) sqrt (df[0] * df[0] + df[1] * df[1] + df[2] * df[2]); /* calculate rotation matrices needed to rotate bond about Z onto Y-Z plane and then about X so that bond is parallel to Z. Finally, apply inverse transformation to cylinder, which started parallel to X. Resulting cylinder will be parallel to vector between atoms. */ beta = (float) atan2 (df[0], df[1] + 0.0000001f); /* rotation angle about Z (in radians) */ gamma = (float) sqrt (df[0] * df[0] + df[1] * df[1]); gamma = (float) atan2 (gamma, df[2]); /* Rotation angle about X */ glPushMatrix (); glLoadName (i * 1000); glPushName (Bond_Count); (void) sscanf (col_bond_v, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); if (drvui->bonds[i].bond_style == 0) { glPushMatrix (); glTranslatef (at1[0], at1[1], at1[2]); glRotatef (-beta * (float) RAD, 0.0f, 0.0f, 1.); glRotatef (-gamma * (float) RAD, 1., 0.0f, 0.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->Bond_Mult * drvui->bonds[i].bond_size, drvui->Bond_Mult * drvui->bonds[i].bond_size, d, 10, 1); glPopMatrix (); } else { numdashes = drvui->bonds[i].bond_style; dashes = (float) numdashes; glPushMatrix (); glTranslatef (at1[0], at1[1], at1[2]); glRotatef (-beta * (float) RAD, 0.0f, 0.0f, 1.); glRotatef (-gamma * (float) RAD, 1., 0.0f, 0.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->Bond_Mult * drvui->bonds[i].bond_size, drvui->Bond_Mult * drvui->bonds[i].bond_size, d / dashes, 10, 1); glPopMatrix (); for (m = 2; m < numdashes; m += 2) { mf = (float) m; glPushMatrix (); glTranslatef (at1[0] + df[0] * mf / dashes, at1[1] + df[1] * mf / dashes, at1[2] + df[2] * mf / dashes); glRotatef (-beta * (float) RAD, 0.0f, 0.0f, 1.); glRotatef (-gamma * (float) RAD, 1., 0.0f, 0.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->Bond_Mult * drvui->bonds[i].bond_size, drvui->Bond_Mult * drvui->bonds[i].bond_size, d / dashes, 10, 1); glPopMatrix (); } } glPopName (); glPopMatrix (); if (doVrml) { if (Vrml2) { if (drvui->bonds[i].bond_style == 0) { /* solid bond */ fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", (at1[0] + at2[0]) / 2., (at1[1] + at2[1]) / 2., (at1[2] + at2[2]) / 2.); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n", -beta); fprintf (drvui->fpoutv, " children Transform { rotation 1 0 0 %f\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " children [ Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material { diffuseColor %s} }\n", col_bond_v); fprintf (drvui->fpoutv, " geometry Cylinder {"); fprintf (drvui->fpoutv, "radius %f", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f", d); fprintf (drvui->fpoutv, "}}]}}\n"); } else { /* dashed bonds */ numdashes = drvui->bonds[i].bond_style; dashes = (float) numdashes; fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", at1[0] + df[0] / dashes, at1[1] + df[1] / dashes, at1[2] + df[2] / dashes); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n", -beta); fprintf (drvui->fpoutv, " children Transform { rotation 1 0 0 %f\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " children [ Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material { diffuseColor %s} }\n", col_bond_v); fprintf (drvui->fpoutv, " geometry Cylinder {"); fprintf (drvui->fpoutv, "radius %f", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f", d / dashes); fprintf (drvui->fpoutv, "}}]}}\n"); for (m = 2; m < dashes - 1; m += 2) { mf = (float) m; fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", at1[0] + df[0] * mf / dashes, at1[1] + df[1] * mf / dashes, at1[2] + df[2] * mf / dashes); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n", -beta); fprintf (drvui->fpoutv, " children Transform { rotation 1 0 0 %f\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " children [ Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material { diffuseColor %s} }\n", col_bond_v); fprintf (drvui->fpoutv, " geometry Cylinder {"); fprintf (drvui->fpoutv, "radius %f", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f", d / dashes); fprintf (drvui->fpoutv, "}}]}}\n"); } } } else { /* VRML1 */ if (drvui->bonds[i].bond_style == 0) { /* solid bonds */ fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n }\n", (at1[0] + at2[0]) / 2., (at1[1] + at2[1]) / 2., (at1[2] + at2[2]) / 2.); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n }\n", -beta); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n }\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " Material {\n diffuseColor %s\n", col_bond_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Cylinder {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " radius %f\n", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f\n", d); fprintf (drvui->fpoutv, " }\n }\n"); } else { /* dashed bonds */ fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n }\n", at1[0] + df[0] / dashes, at1[1] + df[1] / dashes, at1[2] + df[2] / dashes); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n }\n", -beta); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n }\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " Material {\n diffuseColor %s\n", col_bond_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Cylinder {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " radius %f\n", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f\n", d / dashes); fprintf (drvui->fpoutv, " }\n }\n"); for (m = 2; m < dashes - 1; m += 2) { mf = (float) m; fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n }\n", at1[0] + df[0] * mf / dashes, at1[1] + df[1] * mf / dashes, at1[2] + df[2] * mf / dashes); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n }\n", -beta); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n }\n", 1.5708 - gamma); fprintf (drvui->fpoutv, " Material {\n diffuseColor %s\n", col_bond_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Cylinder {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " radius %f\n", drvui->Bond_Mult * drvui->bonds[i].bond_size); fprintf (drvui->fpoutv, " height %f\n", d / dashes); fprintf (drvui->fpoutv, " }\n }\n"); } } } } } } /* if distance OK */ } /* for k */ } /* for j */ } /* if nvert */ } /* for i (bond types) */ free (ellips_id); free (ellips_num); gluDeleteQuadric (glu_quadObj); fprintf (drvui->fcns, "%4d bonds.\n", Bond_Count); fprintf (drvui->flout, "\nGenerated %4d bonds.\n\n", Bond_Count); } /* end of generate_bonds */ /* ************************************************************** */ /* ************************************************************** */ void generate_cones (void) /* routine to generate lone pair cone descriptions and add them to edit list */ { int start, same_type; int i, j, k, l; /* loop counters */ int N_Bond; /* Counter for number of bonds of a type */ int l1; /* loop counter for matrix operations */ int nvert1; /* vertex counter */ int Bond_Count; /* Counter for bonds output */ char bnd1[4]; /* temporary storage of bond labels */ float d = 0; /* bond distance */ float df[3]; /* vector difference */ float beta; /* rotation angle */ float gamma; /* another rotation angle */ float at1[3], at2[3]; /*initial coordinates of bond endpoints */ float clip0, clip1; /* clipping scale factors */ int m, l2, l3, out = 0; int p; /* loop variables for rotation matrix calculation */ float Z0[3], Z1[3]; /* components of rms displacement along bond */ float mybonds[20][20]; /*temporary storage for atoms bonded to lonepair site */ int nbnds = 0; float vecsum[3], vecpro[3]; float glr, glg, glb; GLUquadricObj *glu_quadObj; char col_cone_p[40]; char col_cone_v[40]; if (drvui->ncone == 1) return; /* exit if no work to be done */ Bond_Count = 0; glu_quadObj = gluNewQuadric (); for (i = 1; i < drvui->ncone; ++i) { // loop through cone types if (drvui->cones[i].cone_fn != drvui->frame_no) continue; // skip if wrong frame strcpy (col_cone_p, drvui->cones[i].col_cone); strcpy (col_cone_v, col_cone_p); Transform_VRML_Color (col_cone_v); Transform_POV_Color (col_cone_p); nvert = 0; // empty the vertex list for (j = 0; j < natom; ++j) { // loop through atom types if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if (((drvui->atoms[j].atom_n & 255) > 0) || (((drvui->atoms[j].atom_n >> 24) & 255) > 0)) { // sphere or ellipsoid int o; o = drvui->atoms[j].atom_n >> 24; if (o > 0) { // ellipsoid if (check_atom_name (drvui->cones[i].cone_l1, drvui->ellips[o].ellips_l)) find_all_in_box (j); /* get all atoms of type j */ } else { o = drvui->atoms[j].atom_n & 255; if (check_atom_name (drvui->cones[i].cone_l1, drvui->spheres[o].sphere_l)) { find_all_in_box (j); /* get all atoms of type j */ } } // o > 0 } } /* for (j=0;jcones[i].cone_l1[0]; bnd1[1] = drvui->cones[i].cone_l1[1]; bnd1[2] = drvui->cones[i].cone_l1[2]; bnd1[3] = drvui->cones[i].cone_l1[3]; nvert1 = nvert; same_type = 0; /* atoms i and j are not the same type */ for (j = 0; j < natom; ++j) { /* loop through atom types */ if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if (((drvui->atoms[j].atom_n & 255) > 0) || (((drvui->atoms[j].atom_n >> 24) & 255) > 0)) { // sphere or ellipsoid find_all_in_box (j); /* get all atoms of type j */ } } /* for (j=0;j 0) && (nvert > nvert1)) || (same_type == 1)) { N_Bond = 0; nbnds = 0; for (j = 0; j < nvert1; ++j) { /* loop through atoms of type 1 */ nbnds = 0; start = nvert1; if (same_type) start = j; start = 0; for (k = start; k < nvert; ++k) { /* loop on type 2 atoms */ d = dist (j, k); /* get atomic distance */ // if (d > 0.2 && d <= drvui->cones[i].cone_height) { /* here if distance within range */ if (d > 0.2 && d <= printdist) { /* here if distance within range */ mybonds[0][nbnds] = s_vert[3 * k]; mybonds[1][nbnds] = s_vert[3 * k + 1]; mybonds[2][nbnds] = s_vert[3 * k + 2]; nbnds++; } /* if distance ok */ } /* for k */ /*# */ if (nbnds < 4 - abs (drvui->cones[i].numlonepairs)) { continue; } df[0] = df[1] = drvui->Bond_Mult * drvui->bonds[i].bond_size; /* scaling */ df[2] = 0.5f * d; Bond_Count++; /* update count */ for (p = 0; p < 3; p++) { /* initialize endpoints of bond */ Z0[p] = s_vert[3 * j + p]; } for (l = 0; l < abs (drvui->cones[i].numlonepairs); l++) { for (p = 0; p < 3; p++) { /* initialize endpoints of bond */ Z1[p] = 0; if (drvui->cones[i].numlonepairs == 1) { for (k = 0; k < nbnds; k++) Z1[p] -= mybonds[p][k] - s_vert[3 * j + p]; Z1[p] = Z0[p] + Z1[p]; } else if (drvui->cones[i].numlonepairs < 0) { vecpro[p] = 0.; vecpro[0] = (s_vert[3 * j + 1] - mybonds[1][0]) * (s_vert[3 * j + 2] - mybonds[2][1]) - (s_vert[3 * j + 1] - mybonds[1][1]) * (s_vert[3 * j + 2] - mybonds[2][0]); vecpro[1] = (s_vert[3 * j + 2] - mybonds[2][0]) * (s_vert[3 * j] - mybonds[0][1]) - (s_vert[3 * j + 2] - mybonds[2][1]) * (s_vert[3 * j] - mybonds[0][0]); vecpro[2] = (s_vert[3 * j] - mybonds[0][0]) * (s_vert[3 * j + 1] - mybonds[1][1]) - (s_vert[3 * j] - mybonds[0][1]) * (s_vert[3 * j + 1] - mybonds[1][0]); if (l > 0) Z1[p] = Z0[p] + vecpro[p]; else Z1[p] = Z0[p] - vecpro[p]; } else if (drvui->cones[i].numlonepairs == 2) { vecsum[p] = 0.; vecpro[p] = 0.; for (k = 0; k < nbnds; k++) { vecsum[p] += mybonds[p][k] - s_vert[3 * j + p]; } vecpro[0] = (s_vert[3 * j + 1] - mybonds[1][0]) * (s_vert[3 * j + 2] - mybonds[2][1]) - (s_vert[3 * j + 1] - mybonds[1][1]) * (s_vert[3 * j + 2] - mybonds[2][0]); vecpro[1] = (s_vert[3 * j + 2] - mybonds[2][0]) * (s_vert[3 * j] - mybonds[0][1]) - (s_vert[3 * j + 2] - mybonds[2][1]) * (s_vert[3 * j] - mybonds[0][0]); vecpro[2] = (s_vert[3 * j] - mybonds[0][0]) * (s_vert[3 * j + 1] - mybonds[1][1]) - (s_vert[3 * j] - mybonds[0][1]) * (s_vert[3 * j + 1] - mybonds[1][0]); switch (l) { case 0: Z1[p] = -vecsum[p] + vecpro[p]; break; case 1: Z1[p] = -vecsum[p] - vecpro[p]; break; } Z1[p] = Z0[p] + Z1[p]; } } /* for p */ d = (float) sqrt ((Z0[0] - Z1[0]) * (Z0[0] - Z1[0]) + (Z0[1] - Z1[1]) * (Z0[1] - Z1[1]) + (Z0[2] - Z1[2]) * (Z0[2] - Z1[2])); d = drvui->cones[i].cone_height / d; Z1[0] = Z0[0] + d * (Z1[0] - Z0[0]); Z1[1] = Z0[1] + d * (Z1[1] - Z0[1]); Z1[2] = Z0[2] + d * (Z1[2] - Z0[2]); for (l1 = 0; l1 < 3; l1++) { at1[l1] = (float) Z0[l1]; at2[l1] = (float) Z1[l1]; df[l1] = (float) (Z1[l1] - Z0[l1]); } if (clipflag != 0) { out = 0; l2 = 0; l3 = 0; clip0 = 0.0f; clip1 = 1.0f; for (l1 = 0; l1 < 3; l1++) { if (o_vert[3 * j + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] - 0.01 || o_vert[3 * j + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3] + 0.01) l2 = 1; if (o_vert[3 * k + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] - 0.01 || o_vert[3 * k + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3] + 0.01) l3 = 1; } if (l2 && l3) out = 1; /* both atoms outside */ if (l2) out = 1; if (l3) clip1 = 0.5f; if (l2) clip0 = 0.5f; at1[0] = at1[0] + clip0 * df[0]; at1[1] = at1[1] + clip0 * df[1]; at1[2] = at1[2] + clip0 * df[2]; at2[0] = at1[0] + clip1 * df[0]; at2[1] = at1[1] + clip1 * df[1]; at2[2] = at1[2] + clip1 * df[2]; } /* if clipflag */ if (clipflag == 0 || out == 0) { if (doPOV) { fprintf (drvui->fpoutp, " /* LonePair on %c%c %8.5f %8.5f %8.5f */\n", bnd1[0], bnd1[1], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2]); fprintf (drvui->fpoutp, " cone{<%8.5f, %8.5f, %8.5f>, %8.5f, <%8.5f, %8.5f, %8.5f>, %8.5f \n", at1[0], at1[1], at1[2], drvui->Bond_Mult * drvui->cones[i].cone_min, at2[0], at2[1], at2[2], drvui->Bond_Mult * drvui->cones[i].cone_max); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cone_p); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, " sphere{<%8.5f, %8.5f, %8.5f> %8.5f \n", at2[0], at2[1], at2[2], drvui->Bond_Mult * drvui->cones[i].cone_max); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cone_p); fprintf (drvui->fpoutp, " }\n"); } N_Bond++; if (no_comment == 0 && doVrml) fprintf (drvui->fpoutv, "# LonePair on: %c%c %8.5f %8.5f %8.5f\n", bnd1[0], bnd1[1], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2]); for (m = 0; m < 3; m++) df[m] = (float) (at2[m] - at1[m]); d = (float) sqrt (df[0] * df[0] + df[1] * df[1] + df[2] * df[2]); /* calculate rotation matrices needed to rotate bond about Z onto Y-Z plane and then about X so that bond is parallel to Z. Finally, apply inverse transformation to cylinder, which started parallel to X. Resulting cylinder will be parallel to vector between atoms. */ beta = (float) atan2 (df[0], df[1] + 0.0000001f); /* rotation angle about Z (in radians) */ gamma = (float) sqrt (df[0] * df[0] + df[1] * df[1]); gamma = (float) atan2 (gamma, df[2]); /* Rotation angle about X */ glPushMatrix (); sscanf (col_cone_v, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); glTranslatef (at1[0], at1[1], at1[2]); glRotatef (-beta * (float) RAD, 0.0f, 0.0f, 1.0f); glRotatef (-gamma * (float) RAD, 1.0f, 0.0f, 0.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, drvui->Bond_Mult * drvui->cones[i].cone_min, drvui->Bond_Mult * drvui->cones[i].cone_max, d, 10, 1); glPopMatrix (); glPushMatrix (); glTranslatef (at2[0], at2[1], at2[2]); glutSolidSphere (drvui->cones[i].cone_max, 10, 10); glPopMatrix (); if (doVrml) { if (Vrml2) { fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n", (at1[0] + at2[0]) / 2., (at1[1] + at2[1]) / 2., (at1[2] + at2[2]) / 2.); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n", -beta); fprintf (drvui->fpoutv, " children Transform { rotation 0 1 0 %f\n", 3.14); fprintf (drvui->fpoutv, " children Transform { rotation 1 0 0 %f\n", 1.5708 + gamma); fprintf (drvui->fpoutv, " children [ Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance { material Material { diffuseColor %s} }\n", col_cone_v); fprintf (drvui->fpoutv, " geometry Cone {"); fprintf (drvui->fpoutv, "bottomRadius %f", drvui->Bond_Mult * drvui->cones[i].cone_max); fprintf (drvui->fpoutv, " height %f", d); fprintf (drvui->fpoutv, "}}]}}}\n"); fprintf (drvui->fpoutv, " Transform {"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f\n", at2[0], at2[1], at2[2]); fprintf (drvui->fpoutv, " children [\n Shape {"); fprintf (drvui->fpoutv, "appearance Appearance {material Material { diffuseColor %s} }\n", col_cone_v); fprintf (drvui->fpoutv, " geometry Sphere { radius %8.5f}\n", drvui->cones[i].cone_max); fprintf (drvui->fpoutv, "}]}\n"); } else { fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Transform{\n "); fprintf (drvui->fpoutv, " translation %5.3f %5.3f %5.3f\n }\n", (at1[0] + at2[0]) / 2., (at1[1] + at2[1]) / 2., (at1[2] + at2[2]) / 2.); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 0 0 1 %f\n }\n", -beta); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 0 1 0 %f\n }\n", 3.14); fprintf (drvui->fpoutv, " Rotation {\n"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n }\n", 1.5708 + gamma); fprintf (drvui->fpoutv, " Material {\n diffuseColor %s\n", col_cone_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Cone {\n"); fprintf (drvui->fpoutv, " parts SIDES\n"); fprintf (drvui->fpoutv, " bottomRadius %f\n", drvui->Bond_Mult * drvui->cones[i].cone_max); fprintf (drvui->fpoutv, " height %f\n", d); fprintf (drvui->fpoutv, " }\n }\n"); fprintf (drvui->fpoutv, " Separator {"); fprintf (drvui->fpoutv, " Transform {"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f}\n", at2[0], at2[1], at2[2]); fprintf (drvui->fpoutv, " Material {"); fprintf (drvui->fpoutv, " shininess 0.3\n"); fprintf (drvui->fpoutv, " diffuseColor %s}\n", col_cone_v); fprintf (drvui->fpoutv, " Sphere { radius %8.5f}\n", drvui->cones[i].cone_max); fprintf (drvui->fpoutv, " }\n"); } /* if (Vrml2) */ } if (doAsy) { fprintf (drvui->fpouta, "draw (pic, shift(%5.2f,%5.2f,%5.2f)*rotate(%.2f,Z)*rotate(%.2f,X)*\n", at2[0],at2[1],at2[2],-beta*RAD,-gamma*RAD); fprintf (drvui->fpouta, "\tscale(%.2f,%.2f,%.2f)*unitcone,rgb(%.2f,%.2f,%.2f));\n", drvui->Bond_Mult * drvui->cones[i].cone_max,drvui->Bond_Mult * drvui->cones[i].cone_max,-d,glr,glg,glb); fprintf (drvui->fpouta, "draw (pic, shift(%5.2f,%5.2f,%5.2f)*scale3(%.2f)*unitsphere,rgb(%.2f,%.2f,%.2f));\n", at2[0],at2[1],at2[2],drvui->cones[i].cone_max,glr,glg,glb); } } /* if not clipped */ } /* for l */ } /* for j */ } /* if nvert */ } /* for i */ gluDeleteQuadric (glu_quadObj); fprintf (drvui->fcns, "%4d cones.\n", Bond_Count); fprintf (drvui->flout, "\nGenerated %4d cones.\n\n", Bond_Count); } /* end of generate_cones */ /* ************************************************************** */ /* ************************************************************** */ void get_atom_id (void) /* routine to rework atom numbers to point at polyhedron, sphere plane, or ellipsoid characteristics list */ { int i, j; /* local variables */ /* lines commented out with a question mark would be needed for correctness, but would break the stishovite example that relies on polyhedral completion carrying over from the first frame into the second */ for (i = 0; i < natom; ++i) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; drvui->atoms[i].sv_atom_n = drvui->atoms[i].atom_n; /* save original atom number */ drvui->atoms[i].atom_n = 0; // clear encoded location for (j = 1; j < drvui->nsphere; ++j) { //? if (drvui->sphere_fn[j] != drvui->frame_no) continue; if (check_atom_name (drvui->atoms[i].atom_l, drvui->spheres[j].sphere_l) && (drvui->atoms[i].sv_atom_n == drvui->spheres[j].sphere_n || drvui->spheres[j].sphere_n == -1)) { drvui->atoms[i].atom_n = j; // atom is in sphere list } } for (j = 1; j < drvui->npoly; ++j) { //? if (drvui->poly_fn[j] != drvui->frame_no) continue; if (check_atom_name (drvui->atoms[i].atom_l, drvui->polyhedra[j].poly_l)) { drvui->atoms[i].atom_n += (j << 8); // atom is in poly. list } } for (j = 1; j < drvui->nplane; ++j) { //? if (drvui->plane_fn[j] != drvui->frame_no) continue; if (check_atom_name (drvui->atoms[i].atom_l, drvui->planes[j].plane_l)) { drvui->atoms[i].atom_n += (j << 16); // atom is in plane list } } if (drvui->do_ellipsoids) { for (j = 1; j < drvui->n_ellips; ++j) { if (check_atom_name (drvui->atoms[i].atom_l, drvui->ellips[j].ellips_l) && (drvui->atoms[i].sv_atom_n == drvui->ellips[j].ellips_n)) { drvui->atoms[i].atom_n += (j << 24); // atom is in ellipsoid list } } } } } // end of get_atom_id /* ************************************************************** */ /* ************************************************************** */ void get_input (int Quick) /* Routine to process input file, make lattice metric and do preliminary ellipsoid processing */ { int i, j, k; float biso; if (!Quick) fprintf (drvui->flout, "\n********************* Input: ************************\n"); read_inp (Quick); if (Quick) return; fprintf (drvui->flout, "*****************************************************\n\n"); if (!Labels) Display_axes = 0; /* If no labels, no vectors */ if (drvui->frame_no == 1 && doVrml) { if (Vrml2) fprintf (drvui->fcns, "\nGenerating VRML97 Output.\n"); else fprintf (drvui->fcns, "\nGenerating VRML1.0 Output.\n"); } print_sym (); /* print symmetry information */ if (drvui->xyzoff_read) drvui->origin1_flag = 0; (void) fclose (drvui->fpin); /* close file */ make_bmat (drvui->sys, drvui->lat_con, drvui->b_mat, drvui->ginv, drvui->rec_lat_con); /* create the lattice metric */ fprintf (drvui->flout, "Lattice metrics\n"); fprintf (drvui->flout, "%8.3f %8.3f %8.3f\n", drvui->b_mat[0][0], drvui->b_mat[0][1], drvui->b_mat[0][2]); fprintf (drvui->flout, "%8.3f %8.3f %8.3f\n", drvui->b_mat[1][0], drvui->b_mat[1][1], drvui->b_mat[1][2]); fprintf (drvui->flout, "%8.3f %8.3f %8.3f\n", drvui->b_mat[2][0], drvui->b_mat[2][1], drvui->b_mat[2][2]); /* set limits of search regions */ if (packflag == 0 && boxflag == 0 && drvui->frame_no == 1) { /* neither given and frame 1 */ for (i = 0; i < 3; i++) { drvui->frames[drvui->frame_no].cryst_lim[i] = origin[i] - 0.5f; /* set to generate one cell */ drvui->frames[drvui->frame_no].cryst_lim[i + 3] = origin[i] + 0.5f; } packflag = 1; } if (packflag != 0) { /* pack command given - calculate approximate bounds */ float temp, temp1; for (i = 0; i < 3; i++) { temp = origin[i] - drvui->frames[drvui->frame_no].cryst_lim[i]; temp1 = drvui->frames[drvui->frame_no].cryst_lim[i + 3] - origin[i]; if (temp1 > temp) temp = temp1; boxlim[i] = (temp + 0.2f) * drvui->lat_con[i] / 0.5f; } } else { /* bounds command given - calculate approximate pack limits */ for (i = 0; i < 3; i++) { drvui->frames[drvui->frame_no].cryst_lim[i] = origin[i] - boxlim[i] / drvui->lat_con[i] - 0.2f; drvui->frames[drvui->frame_no].cryst_lim[i + 3] = boxlim[i] / drvui->lat_con[i] - origin[i] + 0.2f; } } if ((Options & L_OPT) != 0) Calc_Rot (drvui->lookat_v1, drvui->lookat_v2); // Get rotation angles for "lookat" if (drvui->n_ellips > 1) { convert_ellipsoid (); /* change Bij and Uij forms to betaij */ fprintf (drvui->flout, "\nAnalysis of Thermal Ellipsoids:\n"); for (i = 1; i < drvui->n_ellips; i++) { if (drvui->ellips[i].ellips_ismod != 0) { fprintf (drvui->flout, " (deferred for %c%c%c%c %d due to modulation)\n", drvui->ellips[i].ellips_l[0], drvui->ellips[i].ellips_l[1], drvui->ellips[i].ellips_l[2], drvui->ellips[i].ellips_l[3], drvui->ellips[i].ellips_n); continue; // modulation must be applied to unchanged Uij values } if (eigen (&biso, drvui->ellips[i].ellips, drvui->ellips[i].ellips_RMS, drvui->ellips[i].ellips_EV) == 0) { fprintf (drvui->flout, "Ellipsoid for %c%c%c%c %d is non-positive definite and has " "been removed from the active list.\n", drvui->ellips[i].ellips_l[0], drvui->ellips[i].ellips_l[1], drvui->ellips[i].ellips_l[2], drvui->ellips[i].ellips_l[3], drvui->ellips[i].ellips_n); drvui->ellips[i].ell_type = -100; // disable this one drvui->ellips[i].ellips_RMS[0] = (float) sqrt (biso / 78.957); /* convert Biso to mu */ } else { drvui->ellips[i].ell_type += 1; fprintf (drvui->flout, "\n%c%c%c%c %3d Equivalent Isotropic B: %6.2f, U: %6.3f\n", drvui->ellips[i].ellips_l[0], drvui->ellips[i].ellips_l[1], drvui->ellips[i].ellips_l[2], drvui->ellips[i].ellips_l[3], drvui->ellips[i].ellips_n, biso, biso / 78.957); fprintf (drvui->flout, " RMS Amplitudes: %6.3f %6.3f %6.3f\n", drvui->ellips[i].ellips_RMS[0], drvui->ellips[i].ellips_RMS[1], drvui->ellips[i].ellips_RMS[2]); fprintf (drvui->flout, " Eigen Vectors (by row):\n"); for (j = 0; j < 3; j++) { fprintf (drvui->flout, " "); for (k = 0; k < 3; k++) fprintf (drvui->flout, " %8.5f", drvui->ellips[i].ellips_EV[j][k]); fprintf (drvui->flout, "\n"); } } } drvui->Ellipsoid_Scale = P_to_C (drvui->Ellipsoid_Prob); } } /* end of get_input */ /* ************************************************************** */ /* ************************************************************** */ void Locate_Triple (void) /* routine to try to place the vector triple where it will be seen in the POV diagram */ { int i, j; float temp, pos[3], cpos[3]; for (i = 0; i < 3; ++i) { // convert origin to Cartesian pos[i] = 0.0f; for (j = 0; j < 3; ++j) pos[i] -= (float) drvui->b_mat[i][j] * origin[j]; } for (i = 0; i <= 2; ++i) { // calculate position of point after POV rotation cpos[i] = 0.0f; for (j = 0; j <= 2; ++j) cpos[i] += (float) G_Rot[j][i] * pos[j]; } for (i = 0; i < 3; i++) { temp = 0.04f * (POV_Max[i] - POV_Min[i]); if (cpos[i] > 0.) pos[i] = POV_Max[i] + temp; else pos[i] = POV_Min[i] - temp; } // calculate coordinates of pos before rotation for (i = 0; i < 3; i++) { offset[i] = 0.0f; for (j = 0; j < 3; j++) { offset[i] += (float) G_Rot[i][j] * pos[j]; } } } /* ************************************************************** */ /* ************************************************************** */ void make_bmat (int sys, float lat_con[6], double b_mat[3][3], float ginv[3][3], float rec_lat_con[6]) { float snal, snbe, snga, csal, csbe, csga, vol; int i, j; for (i = 3; i <= 5; ++i) if (lat_con[i] <= 0) lat_con[i] = 90.0f; if (sys == 5) { lat_con[1] = lat_con[0]; lat_con[5] = 120.0f; } if (sys == 4) lat_con[1] = lat_con[0]; if (sys == 6) { lat_con[1] = lat_con[0]; lat_con[2] = lat_con[0]; } for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) b_mat[j][i] = 0.0f; /* initialize matrix */ b_mat[0][0] = 1.0f; csal = (float) cos (lat_con[3] / RAD); snal = (float) sin (lat_con[3] / RAD); csbe = (float) cos (lat_con[4] / RAD); snbe = (float) sin (lat_con[4] / RAD); csga = (float) cos (lat_con[5] / RAD); snga = (float) sin (lat_con[5] / RAD); for (i = 0; i < 3; i++) ginv[i][i] = lat_con[i] * lat_con[i]; ginv[0][1] = ginv[1][0] = lat_con[0] * lat_con[1] * csga; ginv[0][2] = ginv[2][0] = lat_con[0] * lat_con[2] * csbe; ginv[1][2] = ginv[2][1] = lat_con[1] * lat_con[2] * csal; b_mat[0][1] = csga; b_mat[1][1] = snga; b_mat[0][2] = csbe; b_mat[1][2] = (csal - csbe * csga) / snga; b_mat[2][2] = (float) sqrt (1.0 - b_mat[0][2] * b_mat[0][2] - b_mat[1][2] * b_mat[1][2]); for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) b_mat[j][i] *= lat_con[i]; /* calculate cell volume and reciprocal lengths */ vol = (float) (b_mat[0][0] * (b_mat[1][1] * b_mat[2][2] - b_mat[1][2] * b_mat[2][1]) - b_mat[0][1] * (b_mat[1][0] * b_mat[2][2] - b_mat[1][2] * b_mat[2][0]) + b_mat[0][2] * (b_mat[1][0] * b_mat[2][1] - b_mat[1][1] * b_mat[2][0])); rec_lat_con[0] = lat_con[1] * lat_con[2] * snal / vol; rec_lat_con[1] = lat_con[0] * lat_con[2] * snbe / vol; rec_lat_con[2] = lat_con[1] * lat_con[0] * snga / vol; rec_lat_con[3] = (csbe * csga - csal) / (snbe * snga); rec_lat_con[4] = (csal * csga - csbe) / (snal * snga); rec_lat_con[5] = (csal * csbe - csga) / (snal * snbe); drvui->subsys_ref_volume = 1.0f / vol; /* save the reciprocal volume */ } /* end of make_bmat */ /* ************************************************************** */ /* ************************************************************** */ void modulate_parameters (float vert[3], double *occ, int sym_no, int atom_no) { /* routine to generate the occupancy and positional parameters for an atom with "average" positional parameters in 'vert' This routine relies very heavily on S. van Smaalen, Z. Kristallogr. 219 (2004) 681-691. A second reference used for 2 and 3D modulation is Jakubowicz et al., Phys. Rev. B 63 (2001). */ double x4[3] = { 0.0, 0.0, 0.0 }, rx4[3] = { 0.0, 0.0, 0.0}; double arg; float xadd[3] = { 0.0, 0.0, 0.0 }; float rxadd[3]; float eps_inv[3][3]; int id, i1, i2, i3, j, k, theatom; int axis; *occ = 1.0; if (drvui->modulated <= 0) return; for (j = 0; j < 3; j++) for (k = 0; k < 3; k++) eps_inv[j][k] = (float) drvui->ss_m[sym_no][j][k]; (void) matinv (eps_inv); /* the 'magical' epsilon^(-1) (van Smaalen eq 14) */ for (k = 0; k < drvui->modulated; k++) { x4[k] = drvui->phaseshift[k]; for (j = 0; j < 3; j++) x4[k] += drvui->cell_vec[k][j] * vert[j]; /* contains x4=q1.r, x5=q2.r, x6=q3.r */ } for (k = 0; k < 3; k++) { rx4[k] = -drvui->ts_m[sym_no][k]; for (j = 0; j < 3; j++) { rx4[k] += eps_inv[k][j] * x4[j]; /* rx4 is x4 transformed by epsilon^(-1) */ } rx4[k] = fmod (rx4[k], 1.0); if (rx4[k] < 0) rx4[k] += 1.; } if (drvui->atoms[atom_no].occ_ismod & 2) { /* check for crenel occupancy modulation */ float lower = drvui->modulate_x[atom_no].atom_occ_crenel[0]; float upper = drvui->modulate_x[atom_no].atom_occ_crenel[1]; if ((rx4[0] < lower) || (rx4[0] > upper)) *occ = 0.0; if (((upper - 1.0f) > rx4[0]) || ((lower + 1.0f) < rx4[0])) *occ = 1.0; /* handle the cases when lower < 0 or upper > 1 */ if (*occ == 0.0) return; /* done if crenel occ is zero */ } if (drvui->atoms[atom_no].occ_ismod & 1) { /* check for Fourier occupancy modulation */ *occ = drvui->atoms[atom_no].occupancy; for (j = 0; j < 3; j++) rx4[j] *= 2.0 * PI; for (k = 0; k < drvui->no_site_occ; k++) { /* loop through the fourier mod vectors */ id = drvui->modulate_x[k].atom_occpar_id - 1; theatom = drvui->modulate_x[k].atom_occpar_atom; if (theatom != atom_no) continue; i1 = drvui->modulate_gbl[id].vector_mult[0]; /* multiplier for first cell mod vector */ i2 = drvui->modulate_gbl[id].vector_mult[1]; /* multiplier for second cell mod vector */ i3 = drvui->modulate_gbl[id].vector_mult[2]; /* multiplier for third cell mod vector */ arg = i1 * rx4[0] + i2 * rx4[1] + i3 * rx4[2]; *occ += (float) (drvui->modulate_x[k].atom_occpar[0] * cos (arg) + drvui->modulate_x[k].atom_occpar[1] * sin (arg)); } if (*occ < drvui->atoms[atom_no].min_occ) { *occ = 0.; return; } } if (drvui->atoms[atom_no].atom_ismod & 1) { /* Fourier position modulation */ if (!(drvui->atoms[atom_no].occ_ismod & 1)) { //only if not already done in previous step for (j = 0; j < 3; j++) rx4[j] *= 2.0 * PI; } for (j = 0; j < drvui->no_site_displace; j++) { /* loop through the fourier mod vectors */ id = drvui->modulate_3x[j].atom_modpar_id - 1; axis = drvui->modulate_3x[j].atom_modpar_axis; theatom = drvui->modulate_3x[j].atom_modpar_atom; if (theatom != atom_no) continue; i1 = drvui->modulate_gbl[id].vector_mult[0]; /* multiplier for first cell mod vector */ i2 = drvui->modulate_gbl[id].vector_mult[1]; /* multiplier for second cell mod vector */ i3 = drvui->modulate_gbl[id].vector_mult[2]; /* multiplier for third cell mod vector */ arg = i1 * rx4[0] + i2 * rx4[1] + i3 * rx4[2]; xadd[axis] += (float) (drvui->modulate_3x[j].atom_modpar[0] * cos (arg) + drvui->modulate_3x[j].atom_modpar[1] * sin (arg)); } for (k = 0; k < 3; k++) { rxadd[k] = 0.0; for (i1 = 0; i1 < 3; i1++) { rxadd[k] += (float) drvui->ss[sym_no][k][i1] * xadd[i1]; } vert[k] += rxadd[k]; } } if (drvui->atoms[atom_no].atom_ismod & 2) { /* Position modulation by a sawtooth function */ if ((drvui->atoms[atom_no].occ_ismod & 1) ^ (drvui->atoms[atom_no].atom_ismod & 1)) { // undo any previous multiplication by 2pi for (j = 0; j < 3; j++) rx4[j] /= 2.0 * PI; } for (k = 0; k < 3; k++) xadd[k] = 2.0f * drvui->modulate_x[atom_no].atom_mod_sawtooth[k] * (((float) rx4[k] - drvui->modulate_x[atom_no].atom_mod_sawtooth[3]) / drvui->modulate_x[atom_no].atom_mod_sawtooth[4]); for (k = 0; k < 3; k++) { xadd[k] = 0.0; for (i1 = 0; i1 < 3; i1++) { rxadd[k] += (float) drvui->ss[sym_no][k][i1] * xadd[i1]; } vert[k] += rxadd[k]; } } } /* ************************************************************** */ /* ************************************************************** */ int modulate_uij (float vert[3], int ellips_no, int atom_no, int sym_no, float uij[]) { double x4[3] = { 0.0, 0.0, 0.0 }, rx4[3] = { 0.0, 0.0, 0.0}; double arg; float eps_inv[3][3]; int id, i1, i2, i3, j, k, theatom; int term; float biso; // float uij[6]; for (j = 0; j < 6; j++) uij[j] = drvui->ellips[ellips_no].ellips[j]; /* copy unmodulated values */ for (k = 0; k < drvui->modulated; k++) { x4[k] = drvui->phaseshift[k]; for (j = 0; j < 3; j++) x4[k] += drvui->cell_vec[k][j] * vert[j]; /* contains x4=q1.r, x5=q2.r, x6=q3.r */ } for (k = 0; k < 3; k++) { rx4[k] = drvui->ts_m[sym_no][k]; for (j = 0; j < 3; j++) { eps_inv[j][k] = (float) drvui->ss_m[sym_no][j][k]; rx4[k] += drvui->ss_m[sym_no][k][j] * x4[j]; /* rx4 is x4 transformed by the _mm sym op */ } rx4[k] = fmod (rx4[k], 1.0); } (void) matinv (eps_inv); /* the 'magical' epsilon^(-1) (van Smaalen eq 14) */ for (j = 0; j < 3; j++) rx4[j] *= 2.0 * PI; for (k = 0; k < drvui->no_site_U_terms; k++) { /* loop through the fourier mod vectors */ id = drvui->modulate_3t[k].ellips_modpar_id - 1; theatom = drvui->modulate_x[k].ellips_modpar_atom; if (theatom != atom_no) continue; term = drvui->modulate_3t[k].ellips_modpar_term; i1 = drvui->modulate_gbl[id].vector_mult[0]; /* multiplier for first cell mod vector */ i2 = drvui->modulate_gbl[id].vector_mult[1]; /* multiplier for second cell mod vector */ i3 = drvui->modulate_gbl[id].vector_mult[2]; /* multiplier for third cell mod vector */ arg = i1 * rx4[0] + i2 * rx4[1] + i3 * rx4[2]; uij[term] += (float) (drvui->modulate_3t[k].ellips_modpar[0] * cos (arg) + drvui->modulate_3t[k].ellips_modpar[1] * sin (arg)); } // FIXME? Does rotation by symmetry need to be done before making the modulation correction? // convert from Uij to betaij for (j = 0; j < 3; ++j) uij[j] *= drvui->rec_lat_con[j] * drvui->rec_lat_con[j] * 0.25f; uij[3] *= drvui->rec_lat_con[0] * drvui->rec_lat_con[1] * 0.25f; uij[4] *= drvui->rec_lat_con[0] * drvui->rec_lat_con[2] * 0.25f; uij[5] *= drvui->rec_lat_con[1] * drvui->rec_lat_con[2] * 0.25f; // multiply Uij by 8pi^2 for (j = 0; j < 6; ++j) uij[j] *= 78.9568f; // calculate eigenvalues and eigenvectors if (eigen (&biso, uij, drvui->ellips[ellips_no].ellips_RMS, drvui->ellips[ellips_no].ellips_EV) == 0) { fprintf (drvui->flout, "Ellipsoid for %c%c%c%c %d is non-positive definite and has " "been removed from the active list.\n", drvui->ellips[ellips_no].ellips_l[0], drvui->ellips[ellips_no].ellips_l[1], drvui->ellips[ellips_no].ellips_l[2], drvui->ellips[ellips_no].ellips_l[3], drvui->ellips[ellips_no].ellips_n); return (1); } else { fprintf (drvui->flout, "\n%c%c%c%c %3d Equivalent Isotropic B: %6.2f, U: %6.3f\n", drvui->ellips[ellips_no].ellips_l[0], drvui->ellips[ellips_no].ellips_l[1], drvui->ellips[ellips_no].ellips_l[2], drvui->ellips[ellips_no].ellips_l[3], drvui->ellips[ellips_no].ellips_n, biso, biso / 78.957); fprintf (drvui->flout, " RMS Amplitudes: %6.3f %6.3f %6.3f\n", drvui->ellips[ellips_no].ellips_RMS[0], drvui->ellips[ellips_no].ellips_RMS[1], drvui->ellips[ellips_no].ellips_RMS[2]); fprintf (drvui->flout, " Eigen Vectors (by row):\n"); for (j = 0; j < 3; j++) { fprintf (drvui->flout, " "); for (k = 0; k < 3; k++) fprintf (drvui->flout, " %8.5f", drvui->ellips[ellips_no].ellips_EV[j][k]); fprintf (drvui->flout, "\n"); } } return 0; } /* ************************************************************** */ /* ************************************************************** */ float * polygon_normal_3d (int n, float v[]) /* helper function for not_in_slab(), simplified from John Burkardt's geometry.c */ { int i; int j; float *normal; float normal_norm; float *p; float *v1; float *v2; normal = new float[3]; v1 = new float[3]; v2 = new float[3]; p = new float[3]; normal[0] = normal[1] = normal[2] = 0.; for (i = 0; i < 3; i++) { v1[i] = v[i + 1 * 3] - v[i + 0 * 3]; } for (j = 2; j < n; j++) { for (i = 0; i < 3; i++) { v2[i] = v[i + j * 3] - v[i + 0 * 3]; } vcross (v1, v2, p); for (i = 0; i < 3; i++) { normal[i] = normal[i] + p[i]; } for (i = 0; i < 3; i++) { v1[i] = v2[i]; } } normal_norm = (float) sqrt (normal[0] * normal[0] + normal[1] * normal[1] + normal[2] * normal[2]); if (normal_norm != 0.0) { for (i = 0; i < 3; i++) { normal[i] = normal[i] / normal_norm; } } delete[]v1; delete[]v2; return normal; } /* ************************************************************** */ /* ************************************************************** */ float polygon_solid_angle_3d (int n, float v[], float p[3]) /* helper function for not_in_slab(), simplified from John Burkardt's geometry.c */ { float a[3]; double angle; float area = 0.0; float b[3]; float c[3]; int j; int jp1; float normal1[3]; float normal1_norm; float normal2[3]; float normal2_norm; float *plane; float r1[3]; double s; float value; if (n < 3) return 0.0; plane = polygon_normal_3d (n, v); a[0] = v[0 + (n - 1) * 3] - v[0 + 0 * 3]; a[1] = v[1 + (n - 1) * 3] - v[1 + 0 * 3]; a[2] = v[2 + (n - 1) * 3] - v[2 + 0 * 3]; for (j = 0; j < n; j++) { r1[0] = v[0 + j * 3] - p[0]; r1[1] = v[1 + j * 3] - p[1]; r1[2] = v[2 + j * 3] - p[2]; jp1 = j + 1; if (jp1 > n - 1) jp1 = 0; b[0] = v[0 + jp1 * 3] - v[0 + j * 3]; b[1] = v[1 + jp1 * 3] - v[1 + j * 3]; b[2] = v[2 + jp1 * 3] - v[2 + j * 3]; vcross (a, r1, normal1); normal1_norm = (float) sqrt (normal1[0] * normal1[0] + normal1[1] * normal1[1] + normal1[2] * normal1[2]); vcross (r1, b, normal2); normal2_norm = (float) sqrt (normal2[0] * normal2[0] + normal2[1] * normal2[1] + normal2[2] * normal2[2]); s = vdot (normal1, normal2) / (normal1_norm * normal2_norm); if (s <= -1.) { angle = PI; } else if (s >= 1.) { angle = 0.; } else angle = acos (s); vcross (a, plane, c); s = vdot (b, c); if (0.0 < s) area += (float) (PI - angle); else area += (float) (PI + angle); a[0] = -b[0]; a[1] = -b[1]; a[2] = -b[2]; } area = area - (float) (PI * (double) (n - 2)); if (0.0 < vdot (plane, r1)) value = -area; else value = area; delete[]plane; return value; } /* ************************************************************** */ /* ************************************************************** */ int not_in_slab (float x, float y, float z) /* adapted from polyhedron_contains_point_3d (Carvalho et al. Graphics Gems V) as contained in John Burkardt's geometry.c on http://www.csit.fsu.edu/~burkardt/ */ { float area; int face; int i, k; int node; int node_num_face = 4; float v_face[3 * 4]; float p[3]; static const int face_point[4 * 6] = { 1, 2, 4, 3, 1, 3, 6, 5, 1, 5, 7, 2, 5, 6, 8, 7, 2, 7, 8, 4, 3, 4, 8, 6 }; p[0] = x; p[1] = y; p[2] = z; area = 0.0; for (face = 0; face < 6; face++) { for (k = 0; k < 4; k++) { node = face_point[k + face * 4]; for (i = 0; i < 3; i++) { v_face[i + k * 3] = slabv[i + (node - 1) * 3]; } } area = area + polygon_solid_angle_3d (node_num_face, v_face, p); } if (area < -2. * PI || 2. * PI < area) return 0; else return 1; } /* ************************************************************** */ /* ************************************************************** */ void Output_Spheres (float *radii, int i) /* routine to output the spheres with vertices defined in s_vert and o_vert The radius of the sphere is in radii */ { float glr, glg, glb; int k; int outside = 0; int l1, l2; int omit; char sphere_col_p[40]; char sphere_col_v[40]; strcpy (sphere_col_p, drvui->spheres[i].sphere_col); strcpy (sphere_col_v, sphere_col_p); Transform_VRML_Color (sphere_col_v); Transform_POV_Color (sphere_col_p); for (k = 0; k < nvert; ++k) { if (clipflag != 0) { outside = 0; for (l1 = 0; l1 < 3; l1++) if (o_vert[3 * k + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] - 0.01 || o_vert[3 * k + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3] + 0.01) outside = 1; } omit = 0; for (l1 = 0; l1 < Omit->nomits; l1++) { if (Omit->omit1[l1] == i && Omit->omit2[l1] == k) omit = 1; } if (omit == 0 && (clipflag == 0 || outside == 0)) { float vert1[3], vert2[3]; for (l1 = 0; l1 < 3; l1++) vert1[l1] = o_vert[3 * k + l1]; for (l1 = 0; l1 < 3; ++l1) { /* convert vertex coordinates to Cartesian */ vert2[l1] = 0.0f; for (l2 = 0; l2 < 3; ++l2) vert2[l1] += (float) drvui->b_mat[l1][l2] * (vert1[l2] - origin[l2]); } if (doPOV) { fprintf (drvui->fpoutp, " /* Sphere for %c%c%c%c at %8.5f %8.5f %8.5f */ \n", drvui->spheres[i].sphere_l[0], drvui->spheres[i].sphere_l[1], drvui->spheres[i].sphere_l[2], drvui->spheres[i].sphere_l[3], vert1[0], vert1[1], vert1[2]); fprintf (drvui->fpoutp, " sphere{<%8.5f, %8.5f, %8.5f>, %8.5f\n", vert2[0], vert2[1], vert2[2], radii[k]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", sphere_col_p); fprintf (drvui->fpoutp, " finish{phong %5.2f phong_size %5.2f}\n", drvui->Phong_Value, drvui->Phong_Size); fprintf (drvui->fpoutp, " }\n"); } glPushMatrix (); glLoadName (i); glPushName (k); glTranslatef (vert2[0], vert2[1], vert2[2]); (void) sscanf (sphere_col_v, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); glutSolidSphere (radii[k], 10, 10); glPopName (); glPopMatrix (); if (doAsy) { fprintf (drvui->fpouta, " // Sphere for %c%c%c%c at %8.5f %8.5f %8.5f \n", drvui->spheres[i].sphere_l[0], drvui->spheres[i].sphere_l[1], drvui->spheres[i].sphere_l[2], drvui->spheres[i].sphere_l[3], vert1[0], vert1[1], vert1[2]); fprintf (drvui->fpouta, "draw(pic, shift (%8.5f, %8.5f, %8.5f)*scale3(%.2f)*unitsphere,rgb(%4.2f,%4.2f,%4.2f));\n", vert2[0], vert2[1], vert2[2], radii[k],glr,glg,glb); } if (doVrml) { if (no_comment == 0) fprintf (drvui->fpoutv, "# Sphere for %c%c%c%c at %8.5f %8.5f %8.5f \n", drvui->spheres[i].sphere_l[0], drvui->spheres[i].sphere_l[1], drvui->spheres[i].sphere_l[2], drvui->spheres[i].sphere_l[3], vert1[0], vert1[1], vert1[2]); if (Vrml2) { fprintf (drvui->fpoutv, " Transform {\n"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f\n", vert2[0], vert2[1], vert2[2]); fprintf (drvui->fpoutv, " children [\n Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance {material Material { diffuseColor %s} }\n", sphere_col_v); fprintf (drvui->fpoutv, " geometry Sphere { radius %8.5f}\n", radii[k]); fprintf (drvui->fpoutv, " }\n ]\n }\n"); } else { // VRML1 fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Transform {"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f}\n", vert2[0], vert2[1], vert2[2]); fprintf (drvui->fpoutv, " Material {\n"); fprintf (drvui->fpoutv, " shininess 0.3\n"); fprintf (drvui->fpoutv, " diffuseColor %s\n }\n", sphere_col_v); fprintf (drvui->fpoutv, " Sphere { radius %8.5f}\n }\n", radii[k]); } } } } } /* ************************************************************** */ /* ************************************************************** */ void plot_vrml_poly (int polyno) { int i, j, k, l, m, n; float *out; int *point, equal; char edgecolor[40]; /* get space for unique vertices and a list to point to them */ if (!(out = (float *) zalloc ((unsigned) ((draw_list + 10) * 3 * sizeof (float))))) { Error_Box ("Unable to allocate space in plot_vrml_poly."); return; } if (!(point = (int *) zalloc ((unsigned) ((draw_list + 10) * sizeof (int))))) { free (out); Error_Box ("Unable to allocate space in plot_vrml_poly."); return; } if (!Vrml2) fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); n = 0; for (i = 0; i < draw_list; i++) { /* build list of unique points */ j = poly_list[i]; /* fprintf(fpoutv,"# %d-sided polygon:\n",j); */ for (k = i + 1; k <= i + j; k++) { l = poly_list[k] - 1; for (m = 0; m < 3; m++) out[3 * n + m] = s_vert[3 * l + m]; equal = 0; for (m = 0; m < n; m++) { /* check if new */ if ((fabs (out[3 * m] - out[3 * n]) < 0.0002) && (fabs (out[3 * m + 1] - out[3 * n + 1]) < 0.0002) && (fabs (out[3 * m + 2] - out[3 * n + 2]) < 0.0002)) { point[k] = m; /* point previously found */ equal = 1; break; } } if (equal == 0) point[k] = n++; /* new point - save it by incrementing n */ } i = i + j; } --n; if (Vrml2) fprintf (drvui->fpoutv, "}\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); for (l = 0; l < n; l++) /* output the unique set of coordinates */ fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", out[3 * l], out[3 * l + 1], out[3 * l + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", out[3 * n], out[3 * n + 1], out[3 * n + 2]); if (Vrml2) { fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " coordIndex [\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [\n"); } l = 0; for (i = 0; i < draw_list - 1; i++) { j = poly_list[i]; l++; for (k = 0; k < j; k++) fprintf (drvui->fpoutv, "%d,", point[l++]); if (i + j < draw_list - 2) { fprintf (drvui->fpoutv, "-1,\n"); } else { if (Vrml2) { fprintf (drvui->fpoutv, "-1]\n"); } else { fprintf (drvui->fpoutv, "-1]\n }\n"); } } i = i + j; } if (Vrml2) { fprintf (drvui->fpoutv, " solid FALSE\n"); fprintf (drvui->fpoutv, " convex TRUE\n"); fprintf (drvui->fpoutv, " creaseAngle 1.5708\n"); fprintf (drvui->fpoutv, " }\n }\n"); } if (edges > 0) { if (drvui->polyhedra[polyno].poly_rad_edge != 0.) strncpy (edgecolor, drvui->polyhedra[polyno].poly_col_edge, 39); else strncpy (edgecolor, drvui->col_edge, 39); edgecolor[39] = 0; Transform_VRML_Color (edgecolor); if (Vrml2) { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedLineSet {\n coord Coordinate{\n point [\n"); for (l = 0; l < n; l++) /* output the unique set of coordinates */ fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", out[3 * l], out[3 * l + 1], out[3 * l + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", out[3 * n], out[3 * n + 1], out[3 * n + 2]); fprintf (drvui->fpoutv, " }\n coordIndex [\n "); } else { fprintf (drvui->fpoutv, " Material {\n diffuseColor %s \n }\n", edgecolor); fprintf (drvui->fpoutv, "IndexedLineSet { coordIndex [\n "); } l = 0; for (i = 0; i < draw_list - 1; i++) { j = poly_list[i]; l++; for (k = 0; k < j; k++) fprintf (drvui->fpoutv, "%d,", point[l++]); if (i + j < draw_list - 2) { fprintf (drvui->fpoutv, "%d,-1,\n ", point[l - j]); } else { if (Vrml2) { fprintf (drvui->fpoutv, "%d,-1]\n ", point[l - j]); } else { fprintf (drvui->fpoutv, "%d,-1]\n }\n }\n", point[l - j]); } } i = i + j; } if (Vrml2) { fprintf (drvui->fpoutv, " color Color { color [%s]}\n colorIndex[0]\n colorPerVertex FALSE}\n", edgecolor); fprintf (drvui->fpoutv, " }\n"); } } else { if (!Vrml2) fprintf (drvui->fpoutv, " }\n"); } free (out); /* release the space */ free (point); return; } /* ************************************************************** */ /* ************************************************************** */ void print_sym (void) /* print symmetry information */ { int i, j, k; switch (drvui->sys) { case 1: fprintf (drvui->flout, "Triclinic - "); break; case 2: fprintf (drvui->flout, "Monoclinic - "); break; case 3: fprintf (drvui->flout, "Orthorhombic - "); break; case 4: fprintf (drvui->flout, "Tetragonal - "); break; case 5: fprintf (drvui->flout, "Hexagonal - "); break; case 6: fprintf (drvui->flout, "Cubic - "); } if (!drvui->acentric) { fprintf (drvui->flout, "Centric - "); } else { fprintf (drvui->flout, "Acentric - "); } switch (drvui->nbr) { case 1: fprintf (drvui->flout, "P lattice"); break; case 2: fprintf (drvui->flout, "A-centered"); break; case 3: fprintf (drvui->flout, "B-centered"); break; case 4: fprintf (drvui->flout, "C-centered"); break; case 5: fprintf (drvui->flout, "F-centered"); break; case 6: fprintf (drvui->flout, "I-centered"); break; case 7: fprintf (drvui->flout, "R-centered"); break; default: fprintf (drvui->flout, "**** Unknown Lattice ***"); } fprintf (drvui->flout, " with %d Symmetry Operators\n\n", drvui->ng); for (i = 1; i <= drvui->ng; ++i) { for (j = 1; j <= 3; ++j) { for (k = 1; k <= 3; ++k) { drvui->rss[i - 1][j - 1][k - 1] = (float) drvui->ss[i - 1][j - 1][k - 1]; if (drvui->ss[i - 1][j - 1][k - 1] != 0) { if (drvui->ss[i - 1][j - 1][k - 1] > 0) { fprintf (drvui->flout, "+"); } else { fprintf (drvui->flout, "-"); } switch (k) { case 1: fprintf (drvui->flout, "x"); break; case 2: fprintf (drvui->flout, "y"); break; case 3: fprintf (drvui->flout, "z"); } } } if (drvui->ts[i - 1][j - 1] != 0.0) { if (drvui->ts[i - 1][j - 1] == 0.5) fprintf (drvui->flout, "+1/2"); if (drvui->ts[i - 1][j - 1] == 0.25) fprintf (drvui->flout, "+1/4"); if (drvui->ts[i - 1][j - 1] == 0.75) fprintf (drvui->flout, "+3/4"); if (fabs (drvui->ts[i - 1][j - 1] - 0.33333333) < 0.00001) fprintf (drvui->flout, "+1/3"); if (fabs (drvui->ts[i - 1][j - 1] - 0.66666667) < 0.00001) fprintf (drvui->flout, "+2/3"); if (fabs (drvui->ts[i - 1][j - 1] - 0.16666667) < 0.00001) fprintf (drvui->flout, "+1/6"); if (fabs (drvui->ts[i - 1][j - 1] - 0.83333333) < 0.00001) fprintf (drvui->flout, "+5/6"); } if (j != 3) fprintf (drvui->flout, ","); } if (i != drvui->ng) { if (i % 4 != 0) { fprintf (drvui->flout, " ; "); } else { fprintf (drvui->flout, "\n"); } } } Conv_Sym_Mat (); fprintf (drvui->flout, "\n"); } /* end of print_sym */ DRAWxtl/source/DRAWxtl55/DRAWxtl2.cxx0000644000076400001440000016212411531351723016601 0ustar fingerusers// $Id: DRAWxtl2.cxx 1114 2011-02-23 20:29:18Z martin $ // // module drawxtl2.cxx - part of DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // // This module contains the following routines: // // check_dynamic_storage - adds to a dynamic array if needed // check_vert_alloc - checks to see if space for vertices // determinant - only for 3x3 matrices // generate_ellipsoids - builds the ellipsoid descriptions for the output lists // generate_gl_texts - adds text labels to openGL rendering // generate_planes - builds the plane descriptions for the output lists // generate_poly - builds the polyhedra descriptions for the output lists // generate_texts - adds text labels to the output lists (not openGL) // init_dynamic_storage - initializes the dynamic arrays // matinv - invert a 3 x 3 matrix // #include "drawxtl.h" #include #include #include #include #include #include "draw_ext.h" #include "DRAWxtl_proto.h" /* ************************************************************** */ /* ************************************************************** */ void check_dynamic_storage (void) { //arrows if (drvui->nmag >= drvui->nmag_alloc) { drvui->arrows = (arrow_struct *) realloc (drvui->arrows, (drvui->nmag_alloc + 20) * sizeof (struct arrow_struct)); if (!drvui->arrows) { Error_Box ("Unable to allocate storage for arrows."); exit (0); } drvui->nmag_alloc += 20; } // atoms if (natom >= drvui->atom_alloc) { drvui->atoms = (atom_struct *) realloc (drvui->atoms, (drvui->atom_alloc + 20) * sizeof (struct atom_struct)); if (!drvui->atoms) { Error_Box ("Unable to allocate storage for atoms."); exit (0); } drvui->atom_alloc += 20; drvui->modulate_x = (mod_x_struct *) realloc (drvui->modulate_x, drvui->atom_alloc * drvui->mod_x_alloc * sizeof (struct mod_x_struct)); if (!drvui->modulate_x) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } drvui->modulate_3x = (mod_3x_struct *) realloc (drvui->modulate_3x, drvui->atom_alloc * 3 * drvui->mod_3x_alloc * sizeof (struct mod_3x_struct)); if (!drvui->modulate_3x) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } } //bonds if (drvui->nbond >= drvui->nbond_alloc) { drvui->bonds = (bond_struct *) realloc (drvui->bonds, (drvui->nbond_alloc + 20) * sizeof (struct bond_struct)); if (!drvui->bonds) { Error_Box ("Unable to allocate storage for bonds."); exit (0); } drvui->nbond_alloc += 20; } //cones if (drvui->ncone >= drvui->ncone_alloc) { drvui->cones = (cone_struct *) realloc (drvui->cones, (drvui->ncone_alloc + 20) * sizeof (struct cone_struct)); if (!drvui->cones) { Error_Box ("Unable to allocate storage for cones."); exit (0); } drvui->ncone_alloc += 20; } // ellipsoids if (drvui->n_ellips >= drvui->ellips_alloc) { drvui->ellips = (ellips_struct *) realloc (drvui->ellips, (drvui->ellips_alloc + 20) * sizeof (struct ellips_struct)); if (!drvui->ellips) { Error_Box ("Unable to allocate storage for ellipsoids.\n"); exit (0); } drvui->ellips_alloc += 20; drvui->modulate_3t = (mod_3t_struct *) realloc (drvui->modulate_3t, drvui->ellips_alloc * 3 * drvui->mod_3t_alloc * sizeof (struct mod_3t_struct)); if (!drvui->modulate_3t) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } } // Fourier contours if (drvui->numOfFourierContours >= drvui->num_Fourier_alloc) { drvui->fourier = (map_struct *) realloc (drvui->fourier, (drvui->num_Fourier_alloc + 20) * sizeof (struct map_struct)); if (!drvui->fourier) { Error_Box ("Unable to allocate storage for Fourier contours."); exit (0); } drvui->num_Fourier_alloc += 20; } // frames if (drvui->max_frame >= drvui->frame_alloc) { drvui->frames = (frame_struct *) realloc (drvui->frames, (drvui->max_frame + 20) * sizeof (struct frame_struct)); if (!drvui->frames) { Error_Box ("Unable to allocate storage for frames."); exit (0); } drvui->max_frame += 20; } //labels if (drvui->nlabel >= drvui->nlabel_alloc) { drvui->labels = (label_struct *) realloc (drvui->labels, (drvui->nlabel_alloc + 100) * sizeof (struct label_struct)); if (!drvui->labels) { Error_Box ("Unable to allocate storage for labels."); exit (0); } drvui->nlabel_alloc += 100; } //least-squares planes if (drvui->nbplane >= drvui->nbplane_alloc) { drvui->bplanes = (bplane_struct *) realloc (drvui->bplanes, (drvui->nbplane_alloc + 20) * sizeof (struct bplane_struct)); if (!drvui->bplanes) { Error_Box ("Unable to allocate storage for least-squares planes"); exit (0); } drvui->nbplane_alloc += 20; } // modulation if (drvui->no_mod_vectors >= drvui->mod_gbl_alloc) { drvui->modulate_gbl = (mod_gbl_struct *) realloc (drvui->modulate_gbl, (drvui->mod_gbl_alloc + 20) * sizeof (struct mod_gbl_struct)); if (!drvui->modulate_gbl) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } drvui->mod_gbl_alloc += 20; } if (drvui->no_site_occ >= drvui->mod_x_alloc) { drvui->modulate_x = (mod_x_struct *) realloc (drvui->modulate_x, (drvui->mod_x_alloc + 20) * drvui->atom_alloc * sizeof (struct mod_x_struct)); if (!drvui->modulate_x) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } drvui->mod_x_alloc += 20; } if (drvui->no_site_displace >= drvui->mod_3x_alloc) { drvui->modulate_3x = (mod_3x_struct *) realloc (drvui->modulate_3x, (drvui->mod_3x_alloc + 20) * 3 * drvui->atom_alloc * sizeof (struct mod_3x_struct)); if (!drvui->modulate_3x) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } drvui->mod_3x_alloc += 20; } if (drvui->no_site_U_terms >= drvui->mod_3t_alloc) { drvui->modulate_3t = (mod_3t_struct *) realloc (drvui->modulate_3t, (drvui->mod_3t_alloc + 20) * 3 * drvui->ellips_alloc * sizeof (struct mod_3t_struct)); if (!drvui->modulate_3t) { Error_Box ("Unable to allocate storage for modulation vectors."); exit (0); } drvui->mod_3t_alloc += 20; } //planes if (drvui->nplane >= drvui->nplane_alloc) { drvui->planes = (plane_struct *) realloc (drvui->planes, (drvui->nplane_alloc + 20) * sizeof (struct plane_struct)); if (!drvui->planes) { Error_Box ("Unable to allocate storage for planes."); exit (0); } drvui->nplane_alloc += 20; } //polyhedra if (drvui->npoly >= drvui->npoly_alloc) { drvui->polyhedra = (poly_struct *) realloc (drvui->polyhedra, (drvui->npoly_alloc + 20) * sizeof (struct poly_struct)); if (!drvui->polyhedra) { Error_Box ("Unable to allocate storage for polyhedra."); exit (0); } drvui->npoly_alloc += 20; } //spheres if (drvui->nsphere >= drvui->nsphere_alloc) { drvui->spheres = (sphere_struct *) realloc (drvui->spheres, (drvui->nsphere_alloc + 20) * sizeof (struct sphere_struct)); if (!drvui->spheres) { Error_Box ("Unable to allocate storage for spheres."); exit (0); } drvui->nsphere_alloc += 20; } if (drvui->natprop >= drvui->natprop_alloc) { drvui->atprops = (atprop_struct *) realloc (drvui->atprops, (drvui->natprop_alloc + 20) * sizeof (struct atprop_struct)); if (!drvui->atprops) { Error_Box ("Unable to allocate storage for atomic properties."); exit (0); } drvui->natprop_alloc += 20; } } /* ************************************************************** */ /* ************************************************************** */ int check_vert_alloc (int number, int extend_ok) { if (number < drvui->verts_alloc) return 1; /* return success */ if (!extend_ok) return 0; /* return failure for no space and no extend */ return 0; } /* ************************************************************** */ /* ************************************************************** */ float determinant (double rot[3][3]) { double temp; temp = rot[0][0] * (rot[1][1] * rot[2][2] - rot[1][2] * rot[2][1]) - rot[1][0] * (rot[0][1] * rot[2][2] - rot[0][2] * rot[2][1]) + rot[2][0] * (rot[0][1] * rot[1][2] - rot[0][2] * rot[1][1]); return (float) temp; } /* ************************************************************** */ /* ************************************************************** */ void generate_ellipsoids (void) /* routine to generate ellipsoid objects and add then to edit list */ { float ev[3]; /* scaled eigenvalue */ double rot[3][3]; /* rotation matrix for ellipsoid */ int i, j, k, l, m, n, o, oo; /* loop counters */ int Vo[3] = { 0, 0, 0 }; int n_ellipsoids; float EV[3][3]; /* array for eigenvectors */ float alpha1, alpha2, alpha3; /* terms needed to calculate rotations */ float d1, d2, d3, alpha, sinalp, radius, temp; float glr, glg, glb; GLdouble clipx[4] = { 0., 0., 0., 0. }; GLdouble clipy[4] = { 0., 0., 0., 0. }; GLdouble clipz[4] = { 0., 0., 0., 0. }; int outside = 0; int ntest[8][3] = { {1, 1, 1}, {-1, 1, 1}, {1, -1, 1}, {1, 1, -1}, {-1, -1, 1}, {1, -1, -1}, {-1, 1, -1}, {-1, -1, -1} }; /* list of octant coordinates to check */ double eye[3], vmin, dist; /* used to find octant for cutout */ int best; /* octant list pointer */ int omit, l1; char string[40]; float rm[16]; float cosal2; char ellips_col_p[40]; char ellips_col_v[40]; char ellipaxis_col_v[40]; char ellipaxis_col_p[40]; float uij[6]; n_ellipsoids = 0; radius = 0.00015f * Scale; if (drvui->Ellipaxis_width != 0.) radius = drvui->Ellipaxis_width; fprintf (drvui->flout, "\nGenerated %6.1f percent probability ellipsoids for:\n\n", 100. * drvui->Ellipsoid_Prob); if (drvui->El_Cutout == 1) { // if cutouts, update G_Rot glPushMatrix (); glLoadIdentity (); crystal->calculate (rm); // get rotation matrix glPopMatrix (); for (m = 0; m < 3; m++) { // and copy to G_Rot G_Rot[0][m] = rm[m]; G_Rot[1][m] = rm[m + 4]; G_Rot[2][m] = rm[m + 8]; } } for (i = 1; i < drvui->n_ellips; ++i) { // loop through ellipsoids if (drvui->ellips[i].ell_type < -1) continue; // This one is non-positive definite if (drvui->ellips[i].ell_type < 1000) continue; // ellipsoid OK but not displayed strcpy (ellips_col_p, drvui->ellips[i].ellips_col); strcpy (ellips_col_v, drvui->ellips[i].ellips_col); Transform_VRML_Color (ellips_col_v); Transform_POV_Color (ellips_col_p); strcpy (ellipaxis_col_p, drvui->Ellipaxis_color); strcpy (ellipaxis_col_v, drvui->Ellipaxis_color); Transform_VRML_Color (ellipaxis_col_v); Transform_POV_Color (ellipaxis_col_p); if (drvui->ellips[i].ellips_ismod == 0) { for (j = 0; j < 3; j++) { ev[j] = drvui->ellips[i].ellips_RMS[j] * drvui->Ellipsoid_Scale; for (k = 0; k < 3; k++) EV[j][k] = drvui->ellips[i].ellips_EV[j][k]; } } for (j = 0; j < natom; ++j) { /* loop through atoms */ if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; nvert = 0; /* clear the vertex list */ if (((drvui->atoms[j].atom_n >> 24) & 255) == i) /* this ellipsoid */ find_all_in_box (j); /* generate all locations for this atom */ if (nvert > 0) { /* if some present */ if (drvui->do_ellipsoids == 0) { /* Biso sphere */ float *radii; /* allocate storage for radii of spheres */ radii = (float *) zalloc ((unsigned) (nvert * sizeof (float))); for (k = 0; k < nvert; ++k) /* copy radii info to storage */ radii[k] = drvui->ellips[i].ellips_RMS[0] * drvui->Ellipsoid_Scale; Output_Spheres (radii, i); free (radii); } else { for (k = 0; k < nvert; ++k) { /* loop through the atom positions */ if (clipflag != 0) { outside = 0; for (l1 = 0; l1 < 3; l1++) if (o_vert[3 * k + l1] < drvui->frames[drvui->frame_no].clip_lim[l1] || o_vert[3 * k + l1] > drvui->frames[drvui->frame_no].clip_lim[l1 + 3]) outside = 1; } omit = 0; for (l1 = 0; l1 < Omit->nomits; l1++) { if (Omit->omit1[l1] == i * 100000 && Omit->omit2[l1] == k) omit = 1; } if ((!clipflag || !outside) && !omit) { o = vert_sym_no[k]; fprintf (drvui->flout, " %c%c%c%c %1d at %8.5f %8.5f %8.5f with sym op %d\n", drvui->atoms[j].atom_l[0], drvui->atoms[j].atom_l[1], drvui->atoms[j].atom_l[2], drvui->atoms[j].atom_l[3], drvui->atoms[j].sv_atom_n, o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2], o); if (no_comment == 0 && doVrml) fprintf (drvui->fpoutv, "# Ellipsoid around %c%c%c%c %1d at %8.5f %8.5f %8.5f \n", drvui->atoms[j].atom_l[0], drvui->atoms[j].atom_l[1], drvui->atoms[j].atom_l[2], drvui->atoms[j].atom_l[3], drvui->atoms[j].sv_atom_n, o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); if (doPOV) fprintf (drvui->fpoutp, "/* Ellipsoid around %c%c%c%c %1d at %8.5f %8.5f %8.5f */\n", drvui->atoms[j].atom_l[0], drvui->atoms[j].atom_l[1], drvui->atoms[j].atom_l[2], drvui->atoms[j].atom_l[3], drvui->atoms[j].sv_atom_n, o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); if (doAsy) fprintf (drvui->fpouta, " // Ellipsoid around %c%c%c%c %1d at %8.5f %8.5f %8.5f\n", drvui->atoms[j].atom_l[0], drvui->atoms[j].atom_l[1], drvui->atoms[j].atom_l[2], drvui->atoms[j].atom_l[3], drvui->atoms[j].sv_atom_n, o_vert[3 * k], o_vert[3 * k + 1], o_vert[3 * k + 2]); if (drvui->ellips[i].ellips_ismod != 0) { int jj, kk; float vert[3]; vert[0] = o_vert_nm[3 * k]; vert[1] = o_vert_nm[3 * k + 1]; vert[2] = o_vert_nm[3 * k + 2]; if (modulate_uij (vert, i, j, o, uij) == 1) continue; // This one is non-positive definite for (jj = 0; jj < 3; jj++) { ev[jj] = drvui->ellips[i].ellips_RMS[jj] * drvui->Ellipsoid_Scale; for (kk = 0; kk < 3; kk++) EV[jj][kk] = drvui->ellips[i].ellips_EV[jj][kk]; } } for (l = 0; l < 3; ++l) { for (m = 0; m < 3; ++m) { rot[l][m] = 0.0; for (n = 0; n < 3; ++n) rot[l][m] += drvui->rss[o][l][n] * EV[n][m]; } // for on m } // for on l // make rotation right-handed (det > 0) if (determinant (rot) < 0.0) { for (l = 0; l < 3; l++) { // make rot right handed for (m = 0; m < 3; m++) { rot[l][m] *= -1.0; } } } if (fabs ((temp = determinant (rot)) - 1.0f) > 1.0e-3) fprintf (drvui->flout, "Determinant of rot = %8.5f\n", temp); // calculate ellipsoid rotation angles for POV and openGL alpha2 = (float) asin (rot[2][0]); cosal2 = (float) cos (alpha2); if (fabs (cosal2) > 0.00001) { alpha1 = (float) atan2 (-rot[2][1] / cosal2, rot[2][2] / cosal2); alpha3 = (float) atan2 (-rot[1][0] / cosal2, rot[0][0] / cosal2); } else { alpha3 = (float) atan2 (rot[0][1], -rot[0][2]); alpha1 = 0.0f; } if (drvui->El_Cutout == 1) { // select octant for cutout double fullrot[3][3]; vmin = -1000000.; // initialize to impossible value best = 0; for (m = 0; m < 3; m++) { // calculate combined rotation matrix for (n = 0; n < 3; n++) { fullrot[m][n] = 0.0; for (oo = 0; oo < 3; oo++) { fullrot[m][n] += rot[oo][m] * G_Rot[oo][n]; } } } if (fabs ((temp = determinant (fullrot)) - 1.0f) > 1.0e-3) fprintf (drvui->flout, "Determinant of fullrot = %8.5f\n", temp); eye[0] = fullrot[0][2]; // get the rotated position of the viewer (z axis) eye[1] = fullrot[1][2]; eye[2] = fullrot[2][2]; for (n = 0; n < 8; n++) { for (m = 0; m < 3; m++) // take next triple from list Vo[m] = ntest[n][m]; dist = eye[0] * Vo[0] + eye[1] * Vo[1] + eye[2] * Vo[2]; if (dist > vmin) { // maximum is the one we want vmin = dist; best = n; } } for (m = 0; m < 3; m++) // set the octant to display Vo[m] = ntest[best][m]; } // ... if cutout // output this ellipsoid to the POV file if (doPOV) { fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " union{\n"); fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " cylinder{ < 0,0,-0.5 > , < 0,0,0.5 >, 1. open\n"); // first principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", ellipaxis_col_p); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", ev[0], ev[1], radius); fprintf (drvui->fpoutp, " object{\n cylinder{ < 0,-0.5,0 > , < 0,0.5,0 >, 1. open\n"); // second principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", ellipaxis_col_p); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", ev[0], radius, ev[2]); fprintf (drvui->fpoutp, " object{\n cylinder{ < -0.5,0,0 > , < 0.5,0,0 >, 1. open\n"); // third principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", ellipaxis_col_p); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", radius, ev[1], ev[2]); fprintf (drvui->fpoutp, " object{\n"); if (drvui->El_Cutout) fprintf (drvui->fpoutp, " difference {\n"); fprintf (drvui->fpoutp, " sphere{< 0,0,0 > 1}\n"); if (drvui->El_Cutout) { fprintf (drvui->fpoutp, " box{<0,0,0>,<%d,%d,%d>}\n", Vo[0], Vo[1], Vo[2]); } fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", ellips_col_p); fprintf (drvui->fpoutp, " finish{phong %5.2f phong_size %5.2f reflection 0.1}\n", drvui->Phong_Value, drvui->Phong_Size); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n", ev[0], ev[1], ev[2]); if (drvui->El_Cutout) { fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, " object{\n"); fprintf (drvui->fpoutp, " cylinder{ < 0,0,-0.5 > , < 0,0,0.5 >, 0.99\n"); // first principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", drvui->Cutout_color); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", ev[0], ev[1], radius); fprintf (drvui->fpoutp, " object{\n cylinder{ < 0,-0.5,0 > , < 0,0.5,0 >, 0.99\n"); // second principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", drvui->Cutout_color); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", ev[0], radius, ev[2]); fprintf (drvui->fpoutp, " object{\n cylinder{ < -0.5,0,0 > , < 0.5,0,0 >, 0.99\n"); // third principal ellipse fprintf (drvui->fpoutp, " texture{pigment{color %s}}\n", drvui->Cutout_color); fprintf (drvui->fpoutp, " scale<%8.5f,%8.5f,%8.5f>\n }\n }\n", radius, ev[1], ev[2]); } fprintf (drvui->fpoutp, " }\n"); if (!drvui->El_Cutout) fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, " rotate <%8.5f,0,0>\n", -alpha1 * RAD); fprintf (drvui->fpoutp, " rotate <0,%8.5f,0>\n", -alpha2 * RAD); fprintf (drvui->fpoutp, " rotate <0,0,%8.5f>\n", -alpha3 * RAD); fprintf (drvui->fpoutp, " translate <%8.5f, %8.5f, %8.5f>\n }\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); } // Output the ellipsoid to the VRML file d1 = (float) (0.5 * (rot[2][1] - rot[1][2])); d2 = (float) (0.5 * (rot[0][2] - rot[2][0])); d3 = (float) (0.5 * (rot[1][0] - rot[0][1])); // d's contain direction cosines * sin(alpha) alpha = (float) (0.5 * (rot[0][0] + rot[1][1] + rot[2][2] - 1.0f)); if (alpha < -1.0f) alpha = -1.0f; if (alpha > 1.0f) alpha = 1.0f; alpha = (float) acos (alpha); sinalp = (float) sin (alpha); if (fabs (sinalp) > 0.0001) { d1 = d1 / sinalp; d2 = d2 / sinalp; d3 = d3 / sinalp; // Make sure alpha is in correct quadrant if (fabs (d1) > 0.0001) { temp = (float) (1.0 - cos (alpha)) * d2 * d3 - d1 * (float) sin (alpha); if (fabs (rot[1][2] - temp) > 0.0001) alpha = -alpha; } else { if (fabs (d2) > 0.0001) { temp = (float) (1.0 - cos (alpha)) * d1 * d3 - d2 * (float) sin (alpha); if (fabs (rot[2][0] - temp) > 0.0001) alpha = -alpha; } else { if (fabs (d3) > 0.0001) { temp = (float) (1.0 - cos (alpha)) * d1 * d2 - d3 * (float) sin (alpha); if (fabs (rot[0][1] - temp) > 0.0001) alpha = -alpha; } } } } else { d1 = (float) sqrt (fabs (rot[0][0])); d2 = (float) sqrt (fabs (rot[1][1])); d3 = (float) sqrt (fabs (rot[2][2])); } //sinalp != 0 temp = (float) sqrt (d1 * d1 + d2 * d2 + d3 * d3); d1 = d1 / temp; d2 = d2 / temp; d3 = d3 / temp; if (doVrml) { if (!Vrml2) fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Transform {\n"); fprintf (drvui->fpoutv, " rotation %6.3f %6.3f %6.3f %7.3f\n", d1, d2, d3, -alpha); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); if (strlen (ellips_col_v) == 0) strcpy (ellips_col_v, "1 0 0"); if (Vrml2) { fprintf (drvui->fpoutv, " scale %8.5f %8.5f %8.5f\n", ev[0], ev[1], ev[2]); fprintf (drvui->fpoutv, " children [ Shape {"); fprintf (drvui->fpoutv, " appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s}\n", ellips_col_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " geometry Sphere {"); fprintf (drvui->fpoutv, " radius 1.}}]}\n"); } else { fprintf (drvui->fpoutv, " scaleFactor %8.5f %8.5f %8.5f\n", ev[0], ev[1], ev[2]); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Material {\n"); fprintf (drvui->fpoutv, " shininess 0.3\n"); fprintf (drvui->fpoutv, " diffuseColor %s\n", ellips_col_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Sphere {\n"); fprintf (drvui->fpoutv, " radius 1\n }\n"); fprintf (drvui->fpoutv, " }\n"); } } (void) sscanf (ellips_col_v, "%f %f %f", &glr, &glg, &glb); if (doAsy) { fprintf (drvui->fpouta," draw(pic, shift(%f,%f,%f)*rotate(%f,Z)*rotate(%f,Y)*rotate(%f,X)*\n", s_vert[3*k],s_vert[3*k+1],s_vert[3*k+2],-alpha3,-alpha2,-alpha1); fprintf (drvui->fpouta,"\tscale(%f,%f,%f)*unitsphere,rgb(%.2f,%.2f,%.2f));\n", ev[0],ev[1],ev[2],glr,glg,glb); } // output ellipsoid to screen with openGL glPushMatrix (); glLoadName (i * 100000); glPushName (k); glColor3f (glr, glg, glb); glTranslatef (s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2]); glRotatef (-alpha3 * (float) RAD, 0.0f, 0.0f, 1.0f); glRotatef (-alpha2 * (float) RAD, 0.0f, 1.0f, 0.0f); glRotatef (-alpha1 * (float) RAD, 1.0f, 0.0f, 0.0f); glScalef (ev[0], ev[1], ev[2]); if (drvui->El_Cutout) { clipx[0] = -(GLdouble) Vo[0]; clipy[1] = -(GLdouble) Vo[1]; clipz[2] = -(GLdouble) Vo[2]; glClipPlane (GL_CLIP_PLANE0, clipx); glClipPlane (GL_CLIP_PLANE1, clipy); glClipPlane (GL_CLIP_PLANE2, clipz); glEnable (GL_CLIP_PLANE0); glutSolidSphere (1., 10, 10); glDisable (GL_CLIP_PLANE0); glEnable (GL_CLIP_PLANE1); glutSolidSphere (1., 10, 10); glDisable (GL_CLIP_PLANE1); glEnable (GL_CLIP_PLANE2); glutSolidSphere (1., 10, 10); glDisable (GL_CLIP_PLANE2); strncpy (string, drvui->Ellipaxis_color, 39); trim_string (string, 40); Transform_VRML_Color (string); (void) sscanf (string, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); glDisable (GL_LIGHTING); glBegin (GL_LINES); glVertex3f (0.0f, 0.0f, 0.0f); glVertex3f ((float) Vo[0], 0.0f, 0.0f); glVertex3f (0.0f, 0.0f, 0.0f); glVertex3f (0.0f, (float) Vo[1], 0.0f); glVertex3f (0.0f, 0.0f, 0.0f); glVertex3f (0.0f, 0.0f, (float) Vo[2]); glEnd (); glEnable (GL_LIGHTING); } else { glutSolidSphere (1., 10, 10); } // if drvui->El_Cutout glPopName (); glPopMatrix (); n_ellipsoids++; } // if clipflag == 0 } // for on k } // if ellipsoid } // if nvert > 0 } // for all atoms j of this type } // for on i - loop through ellipsoids fprintf (drvui->fcns, "%4d ellipsoids\n", n_ellipsoids); fprintf (drvui->flout, "%4d ellipsoids generated\n", n_ellipsoids); } // end of generate_ellipsoids /* ************************************************************** */ /* ************************************************************** */ void generate_planes (void) /* procedure to generate corners of planes */ { int i, j, k; /* loop counters, etc */ int nvert_start; /* starting number for cations */ int planeno; /* number of current polyhedron */ int Plane_Count; /* number of planes output */ int ii, jj, ll, l; int *no, *ns; float xm, ym, zm, vx, vy, vz, bm, vxs, vys, vzs, bms, phi, phi0, cosphi, radius; int outside; int omit, l1; float glr, glg, glb; static int warn = 0; char plane_col_p[40]; char plane_col_v[40]; char col_edge_p[40]; char col_edge_v[40]; if (drvui->nplane == 1) return; /* exit NOW if no work */ radius = drvui->rad_edge * (float) (0.005 * Scale); if (edges) { strcpy (col_edge_p, drvui->col_edge); strcpy (col_edge_v, drvui->col_edge); Transform_VRML_Color (col_edge_v); Transform_POV_Color (col_edge_p); } Plane_Count = 0; for (i = 0; i < 3; ++i) boxlim[i] += 3.0f; /* expand box for cation generation */ nvert = 0; /* make list empty */ for (i = 0; i < natom; ++i) { /* loop through atoms */ if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; find_all_in_box (i); /* generate all potential cations */ } for (i = 0; i < 3; ++i) boxlim[i] -= 3.0f; /* shrink box to original size */ if (nvert == 0) return; /* if no anions, no polyhedra */ nvert_start = nvert; /* save start of cation list */ for (i = 0; i < natom; ++i) { /* start loop for cations */ if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; nvert = nvert_start; /* get rid of previous cations */ planeno = (drvui->atoms[i].atom_n >> 16) & 255; /* save plane number */ if (planeno > 0 && drvui->planes[planeno].plane_fn == drvui->frame_no) { /* greater than zero for polyhedral centers */ strcpy (plane_col_p, drvui->planes[planeno].plane_col); strcpy (plane_col_v, drvui->planes[planeno].plane_col); Transform_VRML_Color (plane_col_v); Transform_POV_Color (plane_col_p); find_all_in_box (i); /* add all polyhedral centers in box */ if (nvert_start < nvert) { /* check for some found */ draw_list = 0; /* initialize the draw list */ for (j = nvert_start; j < nvert; ++j) { /* loop through cations */ outside = 0; if (clipflag != 0) { for (ii = 0; ii < 3; ii++) { if (o_vert[3 * j + ii] < drvui->frames[drvui->frame_no].clip_lim[ii] - 0.01 || o_vert[3 * j + ii] > drvui->frames[drvui->frame_no].clip_lim[ii + 3] + 0.01) outside = 1; } } if (domolcomp && packflag) { for (ii = 0; ii < 3; ii++) { if (o_vert[3 * j + ii] < drvui->frames[drvui->frame_no].cryst_lim[ii] - 0.01 || o_vert[3 * j + ii] > drvui->frames[drvui->frame_no].cryst_lim[ii + 3] + 0.01) outside = 1; } } numb_list = 0; /* list clear */ for (k = 0; k < nvert_start; ++k) { /* loop through anions */ if (dist (j, k) <= 0.) continue; if (dist (j, k) <= drvui->planes[planeno].plane_size + 0.0001 && !outside) /* add vertex k to poly list */ vertex_list[numb_list++] = k; } omit = 0; for (l1 = 0; l1 < Omit->nomits; l1++) { if (Omit->omit1[l1] == (i + 1) * 100000 + (i + 1) * 1000 && Omit->omit2[l1] == j) omit = 1; } if (numb_list > 2 && omit == 0) { /* only do if at least a triangle */ fprintf (drvui->flout, "Polygon with %d vertices around %c%c%c%c%3d at %8.5f %8.5f %8.5f\n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, s_vert[3 * j], s_vert[3 * j + 1], s_vert[3 * j + 2]); if (doVrml) { if (no_comment == 0) fprintf (drvui->fpoutv, "# Polygon (%d) around %c%c%c%c%3d at %8.5f %8.5f %8.5f \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2]); if (Vrml2) { fprintf (drvui->fpoutv, " Shape {"); fprintf (drvui->fpoutv, "appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s} \n \n", plane_col_v); } else { fprintf (drvui->fpoutv, " Separator {\n "); fprintf (drvui->fpoutv, " Material {\n"); fprintf (drvui->fpoutv, " diffuseColor %s \n }\n", plane_col_v); } } Plane_Count++; /* increment number output */ poly_list[0] = numb_list; /* Make vertices consecutive - find center of polygon */ xm = ym = zm = 0.0f; if (! (no = (int *) zalloc ((unsigned) ((4 * numb_list) * sizeof (int))))) { Error_Box ("Unable to get no allocation"); return; } if (! (ns = (int *) zalloc ((unsigned) ((4 * numb_list) * sizeof (int))))) { Error_Box ("Unable to get ns allocation"); free (no); return; } for (ii = 0; ii < numb_list; ii++) { no[ii] = vertex_list[ii]; xm = xm + s_vert[3 * no[ii]]; ym = ym + s_vert[3 * no[ii] + 1]; zm = zm + s_vert[3 * no[ii] + 2]; } xm = xm / (float) numb_list; ym = ym / (float) numb_list; zm = zm / (float) numb_list; /* sort vertices in consecutive order based on minimal angles between vectors */ for (ii = 0; ii < numb_list; ii++) ns[ii] = 0; ns[0] = no[0]; for (ii = 0; ii < numb_list - 1; ii++) { phi0 = 1000.0f; vxs = s_vert[3 * ns[ii]] - xm; vys = s_vert[3 * ns[ii] + 1] - ym; vzs = s_vert[3 * ns[ii] + 2] - zm; bms = (float) sqrt (vxs * vxs + vys * vys + vzs * vzs); for (jj = 0; jj < numb_list; jj++) { for (ll = 0; ll < ii; ll++) if (ns[ll] == no[jj]) jj++; if (ns[ii] != no[jj] && jj < numb_list) { vx = s_vert[3 * no[jj]] - xm; vy = s_vert[3 * no[jj] + 1] - ym; vz = s_vert[3 * no[jj] + 2] - zm; bm = (float) sqrt (vx * vx + vy * vy + vz * vz); cosphi = (vxs * vx + vys * vy + vzs * vz) / (bms * bm); if (cosphi < -1.) cosphi = -1.0f; if (cosphi > 1.) cosphi = 1.0f; phi = (float) acos (cosphi) * (float) RAD; if (phi < phi0) { phi0 = phi; ns[ii + 1] = no[jj]; } } } } draw_list = 1; poly_list[0] = numb_list; for (l = 0; l < numb_list; ++l) poly_list[draw_list++] = ns[l] + 1; poly_list[draw_list++] = 0; /* terminate polygon list */ if (draw_list > 4 * NvertM) { poly_list = (int *) zalloc ((unsigned) (4 * (nvert + 2) * sizeof (int))); if (!warn) { fprintf (drvui->flout, "Overrun of poly_list.\n"); fprintf (drvui->flout, "Overrun of poly_list.\n"); Error_Box ("Overrun of poly_list. Please send 'str' file\n" "to Larry.Finger@@lwfinger.net."); warn = 1; } } if (doVrml) plot_vrml_poly (planeno); if (doPOV) fprintf (drvui->fpoutp, " /* Polygon (%d) around %c%c%c%c at %8.5f %8.5f %8.5f */ \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2]); if (doAsy) fprintf (drvui->fpouta, " // Polygon (%d) around %c%c%c%c at %8.5f %8.5f %8.5f \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], o_vert[3 * j], o_vert[3 * j + 1], o_vert[3 * j + 2]); glPushMatrix (); glDisable (GL_LIGHTING); (void) sscanf (plane_col_v, "%f %f %f", &glr, &glb, &glg); glColor3f (glr, glb, glg); glLoadName (100000 * (i + 1) + 1000 * (i + 1)); glPushName (j); glBegin (GL_TRIANGLES); for (l = 0; l < numb_list - 2; ++l) { if (doPOV) { fprintf (drvui->fpoutp, " triangle {< %8.5f, %8.5f, %8.5f>,\n", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", plane_col_p); fprintf (drvui->fpoutp, " }\n"); } if (doAsy) { fprintf (drvui->fpouta, " draw(pic, surface ( ( %8.5f, %8.5f, %8.5f)--", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); fprintf (drvui->fpouta, "( %8.5f, %8.5f, %8.5f)--(%8.5f, %8.5f, %8.5f)--cycle),", s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); fprintf (drvui->fpouta,"rgb( %4.2f,%4.2f,%4.2f) );\n",glr,glg,glb); } glVertex3f (s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); glVertex3f (s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2]); glVertex3f (s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); } glEnd (); glPopName (); glEnable (GL_LIGHTING); glPopMatrix (); if (edges) { float df[3], at[3]; int m; for (l = 0; l < numb_list - 1; ++l) { if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f> , %8.5f \n", s_vert[3 * ns[l]], s_vert[3 * ns[l] + 1], s_vert[3 * ns[l] + 2], s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_edge_p); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * ns[l] + m]; df[m] = s_vert[3 * ns[l + 1] + m] - at[m]; } push_cylinder (df, at, radius, col_edge_v); // do the openGL edge } if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f> , %8.5f \n", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2], s_vert[3 * ns[numb_list - 1]], s_vert[3 * ns[numb_list - 1] + 1], s_vert[3 * ns[numb_list - 1] + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_edge_p); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * ns[0] + m]; df[m] = s_vert[3 * ns[numb_list - 1] + m] - at[m]; } push_cylinder (df, at, radius, col_edge_v); // do the openGL edge } draw_list = 0; free (no); free (ns); } /* numb_list > 2 */ } /* loop on j through cations */ } /* nvert_start < nvert */ } } /* end of loop through cations */ fprintf (drvui->fcns, "%4d planes.\n", Plane_Count); fprintf (drvui->flout, "Generated %4d planes.\n", Plane_Count); } /* ************************************************************** */ /* ************************************************************** */ void generate_gl_texts (void) /* procedure to render all textual labels in the OpenGL view - this has to be done outside the display list so that the labels always face toward the viewer during rotations */ { int i, n; float vert[3]; char *p; float scale; // if (nvert == 0) return; // happens when the mapread progress bar forces a // (re)draw before the structure has been read display_cursor_text (); if (drvui->nlabel == 1) return; if (Display_axes) { nvert = 0; generate_triple (); draw_GL_triple (); } for (n = 1; n < drvui->nlabel; n++) { if (drvui->labels[n].label_fn != drvui->frame_no) continue; nvert = 0; if (!Labels && strlen (drvui->labels[n].label_label) == 1) { if (strncmp (drvui->labels[n].label_label, "a", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "b", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "c", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "o", 1)) nvert = 1; if (nvert == 1) continue; } nvert = 0; /* initialize vertex list */ for (i = 0; i < 3; i++) { vert[i] = drvui->labels[n].label_x[i]; if (Display_axes && ((n == drvui->triple[0]) || (n == drvui->triple[1]) || (n == drvui->triple[2]) || (n == drvui->triple[3]))) vert[i] += origin[i]; } add_vert_nc (vert); if (Display_axes && ((n == drvui->triple[0]) || (n == drvui->triple[1]) || (n == drvui->triple[2]) || (n == drvui->triple[3]))) for (i = 0; i < 3; i++) s_vert[i] += offset[i]; glPushMatrix (); glLoadName (n); glTranslatef (s_vert[0], s_vert[1], s_vert[2]); scale = 0.005f; if (!strcmp (drvui->labels[n].label_label, "triple_vect")) scale *= 0.00001f; // make "triple_vect" really small glRotatef (-(float) atof (drvui->X_Rot->value ()), 1.0f, 0.0f, 0.0f); glRotatef (-(float) atof (drvui->Y_Rot->value ()), 0.0f, 1.0f, 0.0f); glRotatef (-(float) atof (drvui->Z_Rot->value ()), 0.0f, 0.0f, 1.0f); glColor3f (0.0f, 0.0f, 0.0f); glDisable (GL_LIGHTING); glLineWidth (2.0); glScalef (drvui->label_scale * scale, drvui->label_scale * scale, drvui->label_scale * scale); for (p = drvui->labels[n].label_label; *p; p++) glutStrokeCharacter (GLUT_STROKE_ROMAN, *p); glLineWidth (1.0); glEnable (GL_LIGHTING); glPopMatrix (); } /* end of loop on n */ } /* ************************************************************** */ /* ************************************************************** */ void generate_poly (void) /* procedure to generate vertices of polyhedra */ { int i, j, k; /* loop counters, etc */ int nvert_start; /* starting number for cations */ int polyno; /* number of current polyhedron */ int Poly_Count; /* Number of polyhedra output */ int Max_Vertices; /* Maximum number of vertices */ int ii, outside; int type_check; /* if atom type checking needs to be done */ int omit, l1; static int warn = 0; float c[3]; char poly_col_v[40]; float vert[3]; if (drvui->npoly == 1) return; /* exit NOW if no work */ Poly_Count = 0; fprintf (drvui->flout, "Polyhedra: DV = Distance Variation, QE = Quadratic Elongation\n" " AV = Angle Variance (see Robinson et al. (1971), Science 172, 567.)\n" "\n Atom NoVert Coords Vol DV QE AV\n"); for (i = 0; i < 3; ++i) boxlim[i] += 3.0f; /* expand box for anion generation */ nvert = 0; /* make list empty */ for (i = 0; i < natom; ++i) { /* loop through atoms */ if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; find_all_in_box (i); /* generate all potential anions */ } for (i = 0; i < 3; ++i) boxlim[i] -= 3.0f; /*shrink box to original size */ if (nvert == 0) return; /* if no anions, no polyhedra */ nvert_start = nvert; /* save start of cation list */ for (i = 0; i < natom; ++i) { /* start loop for cations */ if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; nvert = nvert_start; /* get rid of previous cations */ type_check = 0; polyno = (drvui->atoms[i].atom_n >> 8) & 255; // save polyhedron number if (polyno > 0 && drvui->polyhedra[polyno].poly_fn == drvui->frame_no) { // greater than zero for polyhedral centers strcpy (poly_col_v, drvui->polyhedra[polyno].poly_col); Transform_VRML_Color (poly_col_v); if (drvui->polyhedra[polyno].poly_t[0] != '\0') type_check = 1; find_all_in_box (i); /* add all polyhedral centers in box */ if (nvert_start < nvert) { /* check for some found */ draw_list = 0; /* initialize the draw list */ Max_Vertices = 0; for (j = nvert_start; j < nvert; ++j) { /* first loop through cations */ numb_list = 0; /* list clear */ outside = 0; if (clipflag != 0) { for (ii = 0; ii < 3; ii++) { if (o_vert[3 * j + ii] < drvui->frames[drvui->frame_no].clip_lim[ii] - 0.01 || o_vert[3 * j + ii] > drvui->frames[drvui->frame_no].clip_lim[ii + 3] + 0.01) outside = 1; } } if (outside == 1) continue; for (k = 0; k < nvert_start; ++k) { /* loop through anions */ float d; int kk; kk = drvui->orig_atom_no[k]; if ((d = dist (j, k)) <= drvui->polyhedra[polyno].poly_size) { /* add vertex k to poly list */ if ((!type_check) || (check_atom_name (drvui->atoms[kk].atom_l, drvui->polyhedra[polyno].poly_t))) { if (d >= drvui->polyhedra[polyno].poly_min) { numb_list++; } } } } if (numb_list > Max_Vertices) Max_Vertices = numb_list; } /* end of first pass through list */ draw_list = 0; /* initialize the draw list */ for (j = nvert_start; j < nvert; ++j) { /* second loop through cations */ numb_list = 0; /* list clear */ for (k = 0; k < nvert_start; ++k) { /* loop through anions */ float d; int kk; kk = drvui->orig_atom_no[k]; outside = 0; if (domolcomp && packflag) { for (ii = 0; ii < 3; ii++) { if (o_vert[3 * k + ii] < drvui->frames[drvui->frame_no].cryst_lim[ii] - 0.01 || o_vert[3 * k + ii] > drvui->frames[drvui->frame_no].cryst_lim[ii + 3] + 0.01) outside = 1; } } if (clipflag != 0) { for (ii = 0; ii < 3; ii++) { if (o_vert[3 * k + ii] < drvui->frames[drvui->frame_no].clip_lim[ii] - 0.01 || o_vert[3 * k + ii] > drvui->frames[drvui->frame_no].clip_lim[ii + 3] + 0.01) outside = 1; } } if ((d = dist (j, k)) <= drvui->polyhedra[polyno].poly_size + 0.000001 && !outside) { /* add vertex k to poly list */ if (d >= drvui->polyhedra[polyno].poly_min) { if ((type_check == 0) || check_atom_name (drvui->atoms[kk].atom_l, drvui->polyhedra[polyno].poly_t)) vertex_list[numb_list++] = k; if (numb_list > 4 * NvertM) { vertex_list = (int *) zalloc ((unsigned) (4 * (nvert + 2) * sizeof (int))); if (!warn) { fprintf (drvui->flout, "Overrun of vertex_list.\n"); fprintf (drvui->flout, "Overrun of vertex_list.\n"); Error_Box ("Overrun of vertex_list.\nPlease send 'str' file " "to Larry.Finger@@lwfinger.net."); warn = 1; } } } } } omit = 0; for (l1 = 0; l1 < Omit->nomits; l1++) { if (Omit->omit1[l1] == (i + 1) * 100000 + (i + 1) && Omit->omit2[l1] == j) omit = 1; } for (l1 = 0; l1 < 3; l1++) { vert[l1] = o_vert[3 * j + l1]; c[l1] = s_vert[3 * j + l1]; } if (numb_list > 3 && numb_list == Max_Vertices && omit == 0) { /* only do if polyhedron complete */ fprintf (drvui->flout, " %c%c%c%c%2d%4d %8.5f %8.5f %8.5f", drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, numb_list, vert[0], vert[1], vert[2]); if (doPOV) fprintf (drvui->fpoutp, " /* Polyhedron (%d) around %c%c%c%c%3d at %8.5f %8.5f %8.5f */ \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, vert[0], vert[1], vert[2]); if (doAsy) fprintf (drvui->fpouta, " // Polyhedron (%d) around %c%c%c%c%3d at %8.5f %8.5f %8.5f \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, vert[0], vert[1], vert[2]); if (doVrml) { if (no_comment == 0) fprintf (drvui->fpoutv, "# Polyhedron (%d) around %c%c%c%c%3d at %8.5f %8.5f %8.5f \n", numb_list, drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].sv_atom_n, vert[0], vert[1], vert[2]); if (Vrml2) { fprintf (drvui->fpoutv, " Shape {"); fprintf (drvui->fpoutv, "appearance Appearance {\n material Material { diffuseColor %s} \n \n", poly_col_v); } else { fprintf (drvui->fpoutv, " Separator {\n "); fprintf (drvui->fpoutv, " Material {\n diffuseColor %s \n }\n", poly_col_v); } } build_poly_list (numb_list, polyno, i + 1, j, c); /* select polygons */ poly_list[draw_list++] = 0; /* terminate polygon list */ if (doVrml) plot_vrml_poly (polyno); /* pov and openGL part already done in build_poly_list */ draw_list = 0; Poly_Count++; } } } /* nvert_start < nvert */ } } /* end of loop through cations */ fprintf (drvui->fcns, "%4d polyhedra.\n", Poly_Count); fprintf (drvui->flout, "\nGenerated %4d polyhedra.\n", Poly_Count); } /* ************************************************************** */ /* ************************************************************** */ void generate_texts (void) /* procedure to create POV and VRML command sequences for rendering of user-defined labels (labeltext command) - the GL rendering is done in generate_gl_texts */ { int i, n; int Label_Count = 0; float vert[3]; if (drvui->nlabel == 1) return; for (n = 1; n < drvui->nlabel; n++) { float size; if (drvui->labels[n].label_fn != drvui->frame_no) continue; if (drvui->triple[0] == n) continue; // skip "vector_trip" nvert = 0; if (!Labels && strlen (drvui->labels[n].label_label) == 1) { if (strncmp (drvui->labels[n].label_label, "a", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "b", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "c", 1)) nvert = 1; if (strncmp (drvui->labels[n].label_label, "o", 1)) nvert = 1; if (nvert == 1) continue; } nvert = 0; /* initialize vertex list */ for (i = 0; i < 3; i++) { vert[i] = drvui->labels[n].label_x[i]; if (Display_axes && ((n == drvui->triple[0]) || (n == drvui->triple[1]) || (n == drvui->triple[2]) || (n == drvui->triple[3]))) vert[i] += origin[i]; } add_vert_nc (vert); if (Display_axes && ((n == drvui->triple[0]) || (n == drvui->triple[1]) || (n == drvui->triple[2]) || (n == drvui->triple[3]))) for (i = 0; i < 3; i++) s_vert[i] += offset[i]; Label_Count++; fprintf (drvui->flout, "Label[%d] %g %g %g %s\n", n, vert[0], vert[1], vert[2], drvui->labels[n].label_label); if (doPOV) fprintf (drvui->fpoutp, "/* Labels */\n"); if (doVrml) fprintf (drvui->fpoutv, "# Labels\n"); size = drvui->label_scale * 8.0f * Text_Size; if (doPOV) { fprintf (drvui->fpoutp, " text { ttf \"crystal.ttf\",\"%s\" 0.15,0\n", drvui->labels[n].label_label); fprintf (drvui->fpoutp, " scale <%4.2f,%4.2f,%4.2f>\n", size, size, size); fprintf (drvui->fpoutp, " rotate <0, 0, -zrot>\n"); fprintf (drvui->fpoutp, " rotate <0, -yrot, 0>\n"); fprintf (drvui->fpoutp, " rotate <-xrot,0, 0>\n"); fprintf (drvui->fpoutp, " translate <%8.5f,%8.5f,%8.5f> pigment{color Black}\n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutp, " }\n"); } if (doAsy) { fprintf (drvui->fpouta, " label(pic, \"%s\",(%8.5f,%8.5f,%8.5f));\n", drvui->labels[n].label_label, s_vert[0], s_vert[1], s_vert[2]); } if (doVrml) { if (Vrml2) { fprintf (drvui->fpoutv, " Transform {"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f \n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n", -xrot / RAD); fprintf (drvui->fpoutv, "children Transform { rotation 0 1 0 %f\n", -yrot / RAD); fprintf (drvui->fpoutv, "children Transform { rotation 0 0 1 %f\n", -zrot / RAD); fprintf (drvui->fpoutv, " children [ \n"); fprintf (drvui->fpoutv, " Billboard {\n axisOfRotation 0 1 0\n"); fprintf (drvui->fpoutv, " children [ \n"); fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance{\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor 0 0 0}\n"); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " geometry Text{string [\"%s\"]}\n", drvui->labels[n].label_label); fprintf (drvui->fpoutv, " }\n ]\n"); fprintf (drvui->fpoutv, " }\n ]\n }}}\n"); } else { fprintf (drvui->fpoutv, " Separator {\n Translation {"); fprintf (drvui->fpoutv, " translation %8.5f %8.5f %8.5f }\n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutv, " Rotation{ rotation 0 0 1 %8.5f}\n", -zrot / RAD); fprintf (drvui->fpoutv, " Rotation{ rotation 0 1 0 %8.5f}\n", -yrot / RAD); fprintf (drvui->fpoutv, " Rotation{ rotation 1 0 0 %8.5f}\n", -xrot / RAD); fprintf (drvui->fpoutv, " Scale{ scaleFactor %4.2f %4.2f %4.2f }\n", Text_Size, Text_Size, Text_Size); fprintf (drvui->fpoutv, " Material{ diffuseColor 0. 0. 0. }\n"); fprintf (drvui->fpoutv, " AsciiText { string \"%s\" }\n", drvui->labels[n].label_label); fprintf (drvui->fpoutv, " }\n"); } } } /* end of loop on n */ fprintf (drvui->fcns, "%4d labels.\n", Label_Count); fprintf (drvui->flout, "Generated %4d labels.\n", Label_Count); } /* ************************************************************** */ /* ************************************************************** */ void init_dynamic_storage () { // atoms drvui->verts_alloc = MAX_VERTS; drvui->atoms = (atom_struct *) zalloc (1000 * sizeof (struct atom_struct)); if (!drvui->atoms) { printf ("\n*** Unable to allocate storage for atoms.\n"); exit (0); } drvui->atom_alloc = 1000; //arrows drvui->arrows = (arrow_struct *) zalloc (20 * sizeof (struct arrow_struct)); if (!drvui->arrows) { printf ("\n*** Unable to allocate storage for arrows.\n"); exit (0); } drvui->nmag_alloc = 20; drvui->nmag = 0; //bonds drvui->bonds = (bond_struct *) zalloc (20 * sizeof (struct bond_struct)); if (!drvui->bonds) { printf ("\n*** Unable to allocate storage for bonds.\n"); exit (0); } drvui->nbond_alloc = 20; drvui->nbond = 0; //cones drvui->cones = (cone_struct *) zalloc (20 * sizeof (struct cone_struct)); if (!drvui->cones) { printf ("\n*** Unable to allocate storage for cones.\n"); exit (0); } drvui->ncone_alloc = 20; drvui->ncone = 0; // ellipsoids drvui->ellips = (ellips_struct *) zalloc (200 * sizeof (struct ellips_struct)); if (!drvui->ellips) { printf ("\n*** Unable to allocate storage for ellipsoids.\n"); exit (0); } drvui->ellips_alloc = 200; drvui->n_ellips = 0; // Fourier map contours drvui->fourier = (struct map_struct *) zalloc (20 * sizeof (struct map_struct)); if (!drvui->fourier) { printf ("\n*** Unable to allocate storage for Fourier contours.\n"); exit (0); } drvui->num_Fourier_alloc = 20; // frame data drvui->frames = (struct frame_struct *) zalloc (20 * sizeof (struct frame_struct)); if (!drvui->frames) { printf ("\n*** Unable to allocate storage for frames.\n"); exit (0); } drvui->frame_alloc = 20; //labels drvui->labels = (struct label_struct *) zalloc (100 * sizeof (struct label_struct)); if (!drvui->labels) { printf ("\n*** Unable to allocate storage for labels.\n"); exit (0); } drvui->nlabel_alloc = 100; //least-squares planes drvui->bplanes = (bplane_struct *) zalloc (20 * sizeof (struct bplane_struct)); if (!drvui->bplanes) { printf ("\n*** Unable to allocate storage for least-squares planes.\n"); exit (0); } drvui->nbplane_alloc = 20; //planes drvui->planes = (plane_struct *) zalloc (20 * sizeof (struct plane_struct)); if (!drvui->planes) { printf ("\n*** Unable to allocate storage for planes.\n"); return; } drvui->nplane_alloc = 20; //polyhedra drvui->polyhedra = (poly_struct *) zalloc (20 * sizeof (struct poly_struct)); if (!drvui->polyhedra) { printf ("\n*** Unable to allocate storage for polyhedra.\n"); exit (0); } drvui->npoly_alloc = 20; drvui->polyedges = (edge_struct *) zalloc (20 * sizeof (struct edge_struct)); if (!drvui->polyedges) { printf ("\n*** Unable to allocate storage for polyhedron edge parameters.\n"); exit (0); } drvui->nedge_alloc = 20; //spheres drvui->spheres = (sphere_struct *) zalloc (20 * sizeof (struct sphere_struct)); if (!drvui->spheres) { printf ("\n*** Unable to allocate storage for spheres.\n"); exit (0); } drvui->nsphere_alloc = 20; // global modulation parameters drvui->modulate_gbl = (struct mod_gbl_struct *) zalloc (20 * sizeof (struct mod_gbl_struct)); if (!drvui->modulate_gbl) { printf ("\n*** Unable to allocate storage for global modulation parameters.\n"); exit (0); } drvui->mod_gbl_alloc = 20; drvui->no_mod_vectors = 0; // X modulation parameters drvui->modulate_x = (struct mod_x_struct *) zalloc (drvui->mod_gbl_alloc * drvui->atom_alloc * sizeof (struct mod_x_struct)); if (!drvui->modulate_x) { printf ("\n*** Unable to allocate storage for X modulation parameters.\n"); exit (0); } drvui->mod_x_alloc = 20; drvui->no_site_occ = 0; // 3X modulation parameters drvui->modulate_3x = (struct mod_3x_struct *) zalloc (drvui->mod_gbl_alloc * drvui->atom_alloc * sizeof (struct mod_3x_struct)); if (!drvui->modulate_3x) { printf ("\n*** Unable to allocate storage for 3X modulation parameters.\n"); exit (0); } drvui->mod_3x_alloc = 20; drvui->no_site_displace = 0; // 3T modulation parameters drvui->modulate_3t = (struct mod_3t_struct *) zalloc (drvui->mod_gbl_alloc * drvui->ellips_alloc * sizeof (struct mod_3t_struct)); if (!drvui->modulate_3t) { printf ("\n*** Unable to allocate storage for 3T modulation parameters.\n"); exit (0); } drvui->mod_3t_alloc = 20; drvui->no_site_U_terms = 0; drvui->atprops = (atprop_struct *) zalloc (20 * sizeof (struct atprop_struct)); if (!drvui->atprops) { printf ("\n*** Unable to allocate storage for atomic parameters.\n"); exit (0); } drvui->natprop_alloc = 20; } /* ************************************************************** */ /* ************************************************************** */ float matinv (float a[3][3]) { /* invert a 3 x 3 float matrix - a^(-1) replaces a, returned value of determinant is zero if matrix is singular */ float det; double ad[3][3]; float ainv[3][3]; int i, j; for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) ad[i][j] = a[i][j]; if (!(det = determinant (ad))) return 0.0f; /* a is singular */ ainv[0][0] = (a[1][1] * a[2][2] - a[1][2] * a[2][1]) / det; ainv[0][1] = -(a[0][1] * a[2][2] - a[0][2] * a[2][1]) / det; ainv[0][2] = (a[0][1] * a[1][2] - a[1][1] * a[0][2]) / det; ainv[1][0] = -(a[1][0] * a[2][2] - a[1][2] * a[2][0]) / det; ainv[1][1] = (a[0][0] * a[2][2] - a[0][2] * a[2][0]) / det; ainv[1][2] = -(a[0][0] * a[1][2] - a[1][0] * a[0][2]) / det; ainv[2][0] = -(a[1][0] * a[2][1] - a[1][1] * a[2][0]) / det; ainv[2][1] = -(a[0][0] * a[2][1] - a[2][0] * a[0][1]) / det; ainv[2][2] = (a[0][0] * a[1][1] - a[0][1] * a[1][0]) / det; for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) a[i][j] = ainv[i][j]; return det; } /* ************************************************************** */ /* ************************************************************** */ void matmul (float a[3][3], float b[3][3], float c[3][3]) { /* Multiply matrix a * b and return the result in c. Matrix c may be * the same as a or b */ float tmp[3][3]; int i, j, k; for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { tmp[i][j] = 0.0; for (k = 0; k < 3; k++) { tmp[i][j] += a[i][k] * b[k][j]; } } } /* copy tmp to c */ for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) c[i][j] = tmp[i][j]; } DRAWxtl/source/DRAWxtl55/DRAWxtl3.cxx0000644000076400001440000040411511531351723016601 0ustar fingerusers// $Id: DRAWxtl3.cxx 1114 2011-02-23 20:29:18Z martin $ // // module drawxtl3.cxx - part of DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // // This module contains the following routines: // // build_poly_list - generate the list of polygon vertices that describe the polyhedron // draw_cell - draw the unit-cell boundaries // draw_GL_triple - draw the axes for the vector triple in openGL // generate_spheres - output the list of spheres for the display lists // generate_triple - generate the vertex locations for the triple vector // push_cylinder - routine to push an openGL cylinder that represents a unit-cell edge // generate_lsq_planes - generate best fitting planes // generate_aimsurf - generate surfaces for AIM datasets // calculate_voids - calculate cavity volumes for rendering // generate_voids - draw cavity volumes // calc_simplevoids - calculate cavity volume by iterative voxel tests // generate_simplevoids - draw cavity voxels // calculate_sas - calculate and draw solvent accessible surfaces using random sampling // calculate_msms - calculate accessible surface using Sanners' msms program // generate_msms - draw solvent accessible surface from Sanners' msms program #include "drawxtl.h" #include #include #include #include #include #if defined(__APPLE__) # include #else # include #endif #ifdef WIN32 #define rint(x) (float)(int)(x < 0 ? x - 0.5 : x + 0.5) #endif #include "draw_ext.h" #include "DRAWxtl_proto.h" /* ************************************************************** */ /* ************************************************************** */ void build_poly_list (int numb_list, int polyno, int i0, int i1, float cx[3]) /* routine to take list of 'numb_list' indices in 's_vert' and find each plane on surface of convex polyhedron. It then builds a list of pointers to these vertices for drawing program. The algorithm is as follows: 1. If there are 4 vertices, the polyhedron is a tetrahedron and all combinations of 3 vertices constitute a face. 2. For more than 4 vertices, some planes will be interior. These are found by choosing three points (indicated by i,j,k) and forming two vectors defined by V1 = P(j) - P(i) and V2 = P(k) - P(i). For each additional point (l), a third vector V3 = P(l) - P(i) is formed and the volume enclosed by these three vectors V = V3 . V1 x V2 is calculated. If this volume is zero, point l lies in the plane. If the plane is on the surface of the polyhedron, all non-zero volumes must have the same sign, which may be positive or negative. */ /* numb_list - number of candidate vertices */ /* polyno - number of polygon - for polygon color */ /* i0 - pointer to central atom */ /* i1 - pointer to an atom in the polyhedron */ /* cx - orthogonal coordinates of center of polyhedron */ { int i, j, k, l, m, n; /* local loop counters */ float v0[3], v1[3], v2[3], v3[3], v4[3]; /* vectors used in calculation */ float p[3]; /* coordinates of point i */ float vol, sign_z; int ind; /* indicator of surface plane */ int *no; /* place to keep vertex id's */ int imk, jmk, kmk; int ii, jj, ll; int jplane; double phi, cosphi; float xm, ym, zm, vx, vy, vz, bm, phi0, vxs, vys, vzs, bms; float d1, d2, d3, radius; int *ns; char edgecolor[40]; static int warn = 0; float glr = 0.0f, glg = 0.0f, glb = 0.0f; float Vol = 0.0f; /* volume of polyhedron */ float Area, Z0, Z; int ih[3]; float sumth = 0.0f, sumth2 = 0.0f, sumd2 = 0.0f, sumd = 0.0f;; int nangle = 0; int nm, mn; float va[3], vb[3], temp, c1, c2 = 0.0f, vlo, qe = 0.0f, siga = 0.0f, sigd = 0.0f; char poly_col_p[40]; char poly_col_v[40]; strcpy (poly_col_p, drvui->polyhedra[polyno].poly_col); strcpy (poly_col_v, poly_col_p); Transform_VRML_Color (poly_col_v); Transform_POV_Color (poly_col_p); if (!(no = (int *) zalloc ((unsigned) ((4 * numb_list) * sizeof (int))))) { Error_Box ("Unable to get no allocation!"); return; } if (!(ns = (int *) zalloc ((unsigned) ((4 * numb_list) * sizeof (int))))) { Error_Box ("Unable to get ns allocation!"); free (no); return; } radius = drvui->rad_edge * 0.005f * Scale; memset (no, 0, sizeof (no)); memset (ns, 0, sizeof (ns)); glLoadName (i0 * 100000 + i0); glPushName (i1); if (drvui->polyhedra[polyno].poly_rad_edge != 0.) radius = drvui->polyhedra[polyno].poly_rad_edge * 0.005f * Scale; Vol = 0.0f; for (i = 0; i < numb_list - 2; i++) { ih[0] = i; for (j = i + 1; j < numb_list - 1; j++) { ih[1] = j; for (k = j + 1; k < numb_list; k++) { ih[2] = k; for (m = 0; m < 3; m++) { v1[m] = s_vert[3 * vertex_list[j] + m] - s_vert[3 * vertex_list[i] + m]; v2[m] = s_vert[3 * vertex_list[k] + m] - s_vert[3 * vertex_list[i] + m]; v4[m] = s_vert[3 * vertex_list[i] + m] - cx[m]; } vcross (v1, v2, v3); Area = 0.5f * vlength (v3); Z0 = 0.5f * vdot (v3, v4) / Area; if (fabs (Z0) < 0.001) continue; /* 3 points are in a line */ for (l = 0; l < numb_list; l++) { if (l == i || l == j || l == k) continue; for (m = 0; m < 3; m++) { v0[m] = s_vert[3 * vertex_list[i] + m] - s_vert[3 * vertex_list[l] + m]; } Z = 0.5f * vdot (v0, v3); if (Z * Z0 < 0.0f) goto next_ver; /* not all points on same side */ for (m = 0; m < 3; m++) { v3[m] *= 0.5f / Area; /* directions cosines of plane normal */ } } Vol += Area * (float) (fabs (Z0) / 3.0); for (l = 0; l < 2; l++) { nm = ih[l]; for (m = l + 1; m < 3; m++) { mn = ih[m]; for (n = 0; n < 3; n++) { va[n] = s_vert[3 * vertex_list[nm] + n] - cx[n]; vb[n] = s_vert[3 * vertex_list[mn] + n] - cx[n]; } temp = vdot (va, vb) / (vlength (va) * vlength (vb)); temp = min (temp, 1.0f); temp = max (-1.0f, temp); temp = (float) (atan2 (sqrt (1.0f - temp * temp), temp) * 180.0 / PI); sumth += temp; sumth2 += temp * temp; nangle++; } } next_ver:; } } } for (i = 0; i < numb_list; i++) { for (n = 0; n < 3; n++) { va[n] = s_vert[3 * vertex_list[i] + n] - cx[n]; } temp = vlength (va); sumd2 += temp * temp; sumd += temp; } if (numb_list == 4) { c1 = 9.0f * (float) (sqrt (3.0) / 8.0); c2 = 109.471f; } else if (numb_list == 6) { c1 = 0.75f; c2 = 90.0f; } else { c1 = 0.0f; } if (c1) { vlo = (float) (exp (2.0 * log (c1 * Vol) / 3.0)); qe = sumd2 / ((float) numb_list * vlo); nangle = (nangle + 1) / 2; sumth2 *= 0.5f; sumth *= 0.5f; siga = (sumth2 - 2.0f * c2 * sumth + nangle * c2 * c2) / (float) (nangle - 1); sigd = (sumd2 - sumd * sumd / (float) numb_list) / (float) (nangle - 1); } for (i = 0; i < numb_list - 2; ++i) { no[0] = vertex_list[i]; /* first point */ if (DepthCue != 0.) { /*calculate z coordinate after rotation, and scale edge width accordingly*/ radius = 0.0f; for (l = 0; l <= 2; l++) { radius += (float) G_Rot[l][2] * s_vert[3 * no[0] + l]; } radius = drvui->rad_edge * 0.005f * Scale + DepthCue * radius; } for (m = 0; m <= 2; ++m) p[m] = s_vert[3 * no[0] + m]; for (j = i + 1; j < numb_list - 1; ++j) { no[1] = vertex_list[j]; /* second point */ for (k = 0; k <= 2; ++k) v1[k] = s_vert[3 * no[1] + k] - p[k]; for (k = j + 1; k < numb_list; ++k) { if (numb_list == 4) { /* tetrahedron */ poly_list[draw_list++] = 3; /* number of vertices for triangle */ poly_list[draw_list++] = vertex_list[i] + 1; poly_list[draw_list++] = vertex_list[j] + 1; poly_list[draw_list++] = vertex_list[k] + 1; if (draw_list > 4 * NvertM) { poly_list = (int *) zalloc ((unsigned) (4 * (nvert + 2) * sizeof (int))); if (!warn) { fprintf (drvui->flout, "Overrun of poly_list.\n"); fprintf (drvui->flout, "Overrun of poly_list.\n"); Error_Box ("Overrun of poly_list. Please send 'str' file\n" "to Larry.Finger@@lwfinger.net."); warn = 1; } } imk = vertex_list[i]; jmk = vertex_list[j]; kmk = vertex_list[k]; for (m = 0; m < 3; m++) { v1[m] = s_vert[3 * imk + m] - s_vert[3 * jmk + m]; v2[m] = s_vert[3 * imk + m] - s_vert[3 * kmk + m]; v3[m] = s_vert[3 * kmk + m] - s_vert[3 * jmk + m]; } d1 = vlength (v1); d2 = vlength (v2); d3 = vlength (v3); if ((d1 > 0.01) && (d2 > 0.01) && (d3 > 0.01)) { if (doPOV) fprintf (drvui->fpoutp, " triangle{< %8.5f, %8.5f, %8.5f>,\n", s_vert[3 * imk], s_vert[3 * imk + 1], s_vert[3 * imk + 2]); if (doPOV) fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f> texture{pigment{color %s }}\n", s_vert[3 * jmk], s_vert[3 * jmk + 1], s_vert[3 * jmk + 2], s_vert[3 * kmk], s_vert[3 * kmk + 1], s_vert[3 * kmk + 2], poly_col_p); if (doPOV) fprintf (drvui->fpoutp, " }\n"); glPushMatrix (); (void) sscanf (poly_col_v, "%f %f %f", &glr, &glg, &glb); if (doAsy) { fprintf (drvui->fpouta, " draw(pic, surface ( ( %8.5f, %8.5f, %8.5f)--", s_vert[3 * imk], s_vert[3 * imk + 1], s_vert[3 * imk + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--(%8.5f, %8.5f, %8.5f)--cycle),", s_vert[3 * jmk], s_vert[3 * jmk + 1], s_vert[3 * jmk + 2], s_vert[3 * kmk], s_vert[3 * kmk + 1], s_vert[3 * kmk + 2]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",glr,glg,glb); } glColor3f (glr, glg, glb); glDisable (GL_LIGHTING); glBegin (GL_TRIANGLES); glVertex3f (s_vert[3 * imk], s_vert[3 * imk + 1], s_vert[3 * imk + 2]); glVertex3f (s_vert[3 * jmk], s_vert[3 * jmk + 1], s_vert[3 * jmk + 2]); glVertex3f (s_vert[3 * kmk], s_vert[3 * kmk + 1], s_vert[3 * kmk + 2]); glEnd (); glEnable (GL_LIGHTING); glPopMatrix (); if (edges) { float df[3], at[3]; int m; char color[128]; if (drvui->polyhedra[polyno].poly_rad_edge > 0.005f) strncpy (edgecolor, drvui->polyhedra[polyno].poly_col_edge, 39); else strncpy (edgecolor, drvui->col_edge, 39); trim_string (edgecolor, 40); if (!strlen (edgecolor)) strcpy (edgecolor, "White"); strcpy (color, edgecolor); Transform_VRML_Color (color); Transform_POV_Color (edgecolor); if (doPOV) fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * imk], s_vert[3 * imk + 1], s_vert[3 * imk + 2], s_vert[3 * jmk], s_vert[3 * jmk + 1], s_vert[3 * jmk + 2], radius); if (doPOV) fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", edgecolor); if (doPOV) fprintf (drvui->fpoutp, " }\n"); for (m = 0; m < 3; m++) { at[m] = s_vert[3 * imk + m]; df[m] = s_vert[3 * jmk + m] - s_vert[3 * imk + m]; } push_cylinder (df, at, radius, color); if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * jmk], s_vert[3 * jmk + 1], s_vert[3 * jmk + 2], s_vert[3 * kmk], s_vert[3 * kmk + 1], s_vert[3 * kmk + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", edgecolor); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * jmk + m]; df[m] = s_vert[3 * kmk + m] - s_vert[3 * jmk + m]; } push_cylinder (df, at, radius, color); if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f \n", s_vert[3 * kmk], s_vert[3 * kmk + 1], s_vert[3 * kmk + 2], s_vert[3 * imk], s_vert[3 * imk + 1], s_vert[3 * imk + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", edgecolor); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * kmk + m]; df[m] = s_vert[3 * imk + m] - s_vert[3 * kmk + m]; } push_cylinder (df, at, radius, color); } } } else { no[2] = vertex_list[k]; /* third point */ jplane = 3; for (l = 0; l <= 2; ++l) v2[l] = s_vert[3 * no[2] + l] - p[l]; /* get v2 */ sign_z = 0.0f; ind = 0; v3[0] = v1[1] * v2[2] - v1[2] * v2[1]; v3[1] = v1[2] * v2[0] - v1[0] * v2[2]; v3[2] = v1[0] * v2[1] - v1[1] * v2[0]; for (l = 0; l < numb_list; ++l) { vol = 0.0f; for (m = 0; m <= 2; ++m) vol = vol + (s_vert[3 * vertex_list[l] + m] - p[m]) * v3[m]; if ((float) fabs (vol) < drvui->polylimit) { if (l > k) { no[jplane++] = vertex_list[l]; /* add to plane list */ } else { if ((l != i) && (l != j) && (l != k)) { ind = 1; /* we already have this plane */ l = numb_list; /* skip rest of loop */ } } } else { /* point is not in plane - check if first out-of-plane point found */ if (sign_z == 0.0) { sign_z = vol; /* yes - set sign */ } else { /* if here, not first out of plane - check that vol and sign_z have same sign. If not, set ind=1 to indicate not a plane */ if (vol * sign_z < 0.0) { ind = 1; l = numb_list; /* skip rest of inner loop */ } } } } /* end of loop on l */ if (ind == 0) { /* 0 means a surface plane */ poly_list[draw_list++] = jplane; /* number of vertices in plane */ for (l = 0; l < jplane; ++l) poly_list[draw_list++] = no[l] + 1; if (doPOV) fprintf (drvui->fpoutp, "/* %d-sided polygon */\n", jplane); /* Make vertices consecutive - find center of polygon */ xm = ym = zm = 0.0f; for (ii = 0; ii < jplane; ii++) { xm = xm + s_vert[3 * no[ii]]; ym = ym + s_vert[3 * no[ii] + 1]; zm = zm + s_vert[3 * no[ii] + 2]; } xm = xm / (float) jplane; ym = ym / (float) jplane; zm = zm / (float) jplane; /* sort vertices in consecutive order based on minimal angles between vectors */ for (ii = 0; ii < jplane; ii++) ns[ii] = 0; ns[0] = no[0]; for (ii = 0; ii < jplane - 1; ii++) { phi0 = 1000.0f; vxs = s_vert[3 * ns[ii]] - xm; vys = s_vert[3 * ns[ii] + 1] - ym; vzs = s_vert[3 * ns[ii] + 2] - zm; bms = (float) sqrt (vxs * vxs + vys * vys + vzs * vzs); for (jj = 0; jj < jplane; jj++) { for (ll = 0; ll < ii; ll++) { if (ns[ll] == no[jj]) jj++; if (jj >= jplane) break; } if (jj < jplane) { if (ns[ii] != no[jj]) { vx = s_vert[3 * no[jj]] - xm; vy = s_vert[3 * no[jj] + 1] - ym; vz = s_vert[3 * no[jj] + 2] - zm; bm = (float) sqrt (vx * vx + vy * vy + vz * vz); cosphi = (vxs * vx + vys * vy + vzs * vz) / (bms * bm); if (cosphi < -1.) cosphi = -1.; if (cosphi > 1.) cosphi = 1.; phi = acos (cosphi) * RAD; if (phi < phi0) { phi0 = (float) phi; ns[ii + 1] = no[jj]; } } } } } if (numb_list != 4) { draw_list = draw_list - jplane; for (l = 0; l < jplane; ++l) poly_list[draw_list++] = ns[l] + 1; } glPushMatrix (); (void) sscanf (poly_col_v, "%f %f %f", &glr, &glg, &glb); glDisable (GL_LIGHTING); glColor3f (glr, glg, glb); glBegin (GL_TRIANGLES); for (l = 0; l < jplane - 2; ++l) { d1 = (float) fabs (s_vert[3 * ns[0]] - s_vert[3 * ns[l + 1]]) + (float) fabs (s_vert[3 * ns[0] + 1] - s_vert[3 * ns[l + 1] + 1]) + (float) fabs (s_vert[3 * ns[0] + 2] - s_vert[3 * ns[l + 1] + 2]); d2 = (float) fabs (s_vert[3 * ns[0]] - s_vert[3 * ns[l + 2]]) + (float) fabs (s_vert[3 * ns[0] + 1] - s_vert[3 * ns[l + 2] + 1]) + (float) fabs (s_vert[3 * ns[0] + 2] - s_vert[3 * ns[l + 2] + 2]); d3 = (float) fabs (s_vert[3 * ns[l + 2]] - s_vert[3 * ns[l + 1]]) + (float) fabs (s_vert[3 * ns[l + 2] + 1] - s_vert[3 * ns[l + 1] + 1]) + (float) fabs (s_vert[3 * ns[l + 2] + 2] - s_vert[3 * ns[l + 1] + 2]); if ((d1 > 0.01) && (d2 > 0.01) && (d3 > 0.01)) { if (doPOV) { fprintf (drvui->fpoutp, " triangle {< %8.5f, %8.5f, %8.5f>,\n", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", poly_col_p); fprintf (drvui->fpoutp, " }\n"); } if (doAsy) { fprintf (drvui->fpouta, " draw(pic, surface ( ( %8.5f, %8.5f, %8.5f)--", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--(%8.5f, %8.5f, %8.5f)--cycle),", s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",glr,glg,glb); } /* need to add something like glNormal3f(xm-xc,ym-yc,zm-zc ); for lighting - xc,yc,zc being the center of the polyhedron (which is not normally available to build_poly_list) */ glVertex3f (s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2]); glVertex3f (s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2]); glVertex3f (s_vert[3 * ns[l + 2]], s_vert[3 * ns[l + 2] + 1], s_vert[3 * ns[l + 2] + 2]); } } glEnd (); glEnable (GL_LIGHTING); glPopMatrix (); if (edges) { float at[3], df[3]; int m; char color[128]; if (drvui->polyhedra[polyno].poly_rad_edge >= 0.001f) strncpy (edgecolor, drvui->polyhedra[polyno].poly_col_edge, 39); else strncpy (edgecolor, drvui->col_edge, 39); trim_string (edgecolor, 40); if (!strlen (edgecolor)) strcpy (edgecolor, "White"); strcpy (color, edgecolor); Transform_VRML_Color (color); Transform_POV_Color (edgecolor); for (l = 0; l < jplane - 1; ++l) { d1 = (float) fabs (s_vert[3 * ns[l]] - s_vert[3 * ns[l + 1]]) + (float) fabs (s_vert[3 * ns[l] + 1] - s_vert[3 * ns[l + 1] + 1]) + (float) fabs (s_vert[3 * ns[l] + 2] - s_vert[3 * ns[l + 1] + 2]); if (d1 > 0.01) { if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f> , %8.5f \n", s_vert[3 * ns[l]], s_vert[3 * ns[l] + 1], s_vert[3 * ns[l] + 2], s_vert[3 * ns[l + 1]], s_vert[3 * ns[l + 1] + 1], s_vert[3 * ns[l + 1] + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", edgecolor); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * ns[l] + m]; df[m] = s_vert[3 * ns[l + 1] + m] - at[m]; } push_cylinder (df, at, radius, color); } } d1 = (float) fabs (s_vert[3 * ns[0]] - s_vert[3 * ns[jplane - 1]]) + (float) fabs (s_vert[3 * ns[0] + 1] - s_vert[3 * ns[jplane - 1] + 1]) + (float) fabs (s_vert[3 * ns[0] + 2] - s_vert[3 * ns[jplane - 1] + 2]); if (d1 > 0.01) { if (doPOV) { fprintf (drvui->fpoutp, " cylinder { <%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f> , %8.5f \n", s_vert[3 * ns[0]], s_vert[3 * ns[0] + 1], s_vert[3 * ns[0] + 2], s_vert[3 * ns[jplane - 1]], s_vert[3 * ns[jplane - 1] + 1], s_vert[3 * ns[jplane - 1] + 2], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", edgecolor); fprintf (drvui->fpoutp, " }\n"); } for (m = 0; m < 3; m++) { at[m] = s_vert[3 * ns[0] + m]; df[m] = s_vert[3 * ns[jplane - 1] + m] - at[m]; } push_cylinder (df, at, radius, color); } } } } /* end of numb_list != 4 */ } /* end of for (k.... */ } } if (c1) { fprintf (drvui->flout, " %7.3f %8.5f %8.5f %8.3f\n", Vol, sigd, qe, siga); } else { fprintf (drvui->flout, " %7.3f %8.5f\n", Vol, sigd); } glPopName (); free (no); free (ns); return; } /* end of build_poly_list */ /* ************************************************************** */ /* ************************************************************** */ void draw_cell (int docell) /* procedure to add unit-cell outline to geometry file */ /* docell - non-zero if unit-cell to be drawn */ { int i, j, k; float vert[3]; float radius; // static char abc[] = "cbao"; float df[3]; float at[3]; char col_cell_v[40]; char col_cell_p[40]; int nocell; radius = rad_cell * 0.01f * Scale; if (!drvui->no_subsys) drvui->no_subsys = 1; for (nocell = 0; nocell < drvui->no_subsys; nocell++) { nvert = 0; /* initialize vertex list */ for (i = 0; i <= 2; ++i) vert[i] = 0.0f; sub_add_vert_nc (vert, nocell); // place 0,0,0 in list vert[2] = 1.0f; sub_add_vert_nc (vert, nocell); // place 0,0,1 in list vert[1] = 1.0f; sub_add_vert_nc (vert, nocell); // place 0,1,1 in list vert[2] = 0.0f; sub_add_vert_nc (vert, nocell); // place 0,1,0 in list vert[1] = 0.0f; sub_add_vert_nc (vert, nocell); // place 0,0,0 in list vert[0] = 1.0f; sub_add_vert_nc (vert, nocell); // place 1,0,0 in list vert[1] = 1.0f; sub_add_vert_nc (vert, nocell); // place 1,1,0 in list vert[2] = 1.0f; sub_add_vert_nc (vert, nocell); // place 1,1,1 in list vert[1] = 0.0f; sub_add_vert_nc (vert, nocell); /* place 1,0,1 in list */ vert[2] = 0.0f; sub_add_vert_nc (vert, nocell); /* place 1,0,0 in list */ vert[1] = 1.0f; sub_add_vert_nc (vert, nocell); /* place 1,1,0 in list */ vert[0] = 0.0f; sub_add_vert_nc (vert, nocell); /* place 0,1,0 in list */ vert[2] = 1.0f; sub_add_vert_nc (vert, nocell); /* place 0,1,1 in list */ vert[0] = 1.0f; sub_add_vert_nc (vert, nocell); /* place 1,1,1 in list */ vert[1] = 0.0f; sub_add_vert_nc (vert, nocell); /* place 1,0,1 in list */ vert[0] = 0.0f; sub_add_vert_nc (vert, nocell); /* place 0,0,1 in list */ if (docell) { strcpy (col_cell_v, drvui->col_cell); Transform_VRML_Color (col_cell_v); strcpy (col_cell_p, drvui->col_cell); Transform_POV_Color (col_cell_p); if (doVrml) { if (Vrml2) { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedLineSet{ coord Coordinate{ point[\n"); } else { fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Material{\n"); fprintf (drvui->fpoutv, " diffuseColor %s\n", col_cell_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Coordinate3{ point[\n"); } fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[15], s_vert[16], s_vert[17]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[18], s_vert[19], s_vert[20]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[21], s_vert[22], s_vert[23]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f]\n }\n", s_vert[24], s_vert[25], s_vert[26]); if (Vrml2) { fprintf (drvui->fpoutv, " coordIndex["); } else { fprintf (drvui->fpoutv, " IndexedLineSet{coordIndex["); } fprintf (drvui->fpoutv, "0,1,2,3,0,4,5,6,7,1,2,6,5,3,0,4,7,-1]\n"); if (Vrml2) { fprintf (drvui->fpoutv, " color Color { color [%s]}\n colorIndex[0]\n" " colorPerVertex FALSE\n", col_cell_v); } fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, "}\n"); } for (i = 0; i < 12; i++) { // generate unit-cell edges for openGL j = i; if (i == 9) j = 10; if (i == 10) j = 12; k = j + 1; if (i == 11) { j = 8; k = 1; } at[0] = s_vert[3 * j]; // beginning vertex at[1] = s_vert[3 * j + 1]; at[2] = s_vert[3 * j + 2]; df[0] = s_vert[3 * k] - at[0]; // difference from start to end df[1] = s_vert[3 * k + 1] - at[1]; df[2] = s_vert[3 * k + 2] - at[2]; push_cylinder (df, at, radius, col_cell_v); // draw the cylinder } if (doPOV) { fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f \n", s_vert[0], s_vert[1], s_vert[2], s_vert[3], s_vert[4], s_vert[5], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3], s_vert[4], s_vert[5], s_vert[6], s_vert[7], s_vert[8], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[6], s_vert[7], s_vert[8], s_vert[9], s_vert[10], s_vert[11], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>, %f\n", s_vert[9], s_vert[10], s_vert[11], s_vert[12], s_vert[13], s_vert[14], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[12], s_vert[13], s_vert[14], s_vert[15], s_vert[16], s_vert[17], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[15], s_vert[16], s_vert[17], s_vert[18], s_vert[19], s_vert[20], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[18], s_vert[19], s_vert[20], s_vert[21], s_vert[22], s_vert[23], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[21], s_vert[22], s_vert[23], s_vert[24], s_vert[25], s_vert[26], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[24], s_vert[25], s_vert[26], s_vert[27], s_vert[28], s_vert[29], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[30], s_vert[31], s_vert[32], s_vert[33], s_vert[34], s_vert[35], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[36], s_vert[37], s_vert[38], s_vert[39], s_vert[40], s_vert[41], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[24], s_vert[25], s_vert[26], s_vert[3], s_vert[4], s_vert[5], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); } if (doAsy) { float r,g,b; sscanf (col_cell_v,"%f %f %f",&r,&g,&b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle,", s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[15], s_vert[16], s_vert[17]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", s_vert[18], s_vert[19], s_vert[20]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", s_vert[21], s_vert[22], s_vert[23]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle,", s_vert[24], s_vert[25], s_vert[26]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f),", s_vert[15], s_vert[16], s_vert[17]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f),", s_vert[24], s_vert[25], s_vert[26]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f),", s_vert[21], s_vert[22], s_vert[23]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--", s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f),", s_vert[18], s_vert[19], s_vert[20]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); } } /* if (docell) */ } /* for(nocell */ if (Display_axes) { nvert = 0; /* initialize vertex list */ generate_triple (); if (radius == 0.) radius = 0.0002f * Scale; strcpy (col_cell_v, drvui->col_cell); Transform_VRML_Color (col_cell_v); strcpy (col_cell_p, drvui->col_cell); Transform_POV_Color (col_cell_p); /* draw vector triple in POV */ if (doPOV) { fprintf (drvui->fpoutp, "/* drawing vector triple */"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f \n", s_vert[0], s_vert[1], s_vert[2], s_vert[3], s_vert[4], s_vert[5], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f \n", s_vert[0], s_vert[1], s_vert[2], s_vert[6], s_vert[7], s_vert[8], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); fprintf (drvui->fpoutp, " cylinder{<%f,%f,%f>,<%f,%f,%f>,%f \n", s_vert[0], s_vert[1], s_vert[2], s_vert[9], s_vert[10], s_vert[11], radius); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", col_cell_p); fprintf (drvui->fpoutp, " no_shadow no_reflection\n }\n"); } /* draw vector triple in Asymptote */ if (doAsy) { float r,g,b; sscanf (col_cell_v,"%f %f %f",&r,&g,&b); fprintf (drvui->fpouta, "// vector triple\n"); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f), \n", s_vert[0], s_vert[1], s_vert[2], s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f), \n", s_vert[0], s_vert[1], s_vert[2], s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); fprintf (drvui->fpouta, " draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f), \n", s_vert[0], s_vert[1], s_vert[2], s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",r,g,b); } /* draw vector triple in VRML */ if (doVrml) { if (Vrml2) { fprintf (drvui->fpoutv, " Shape{\n"); fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f]\n }\n", s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpoutv, " coordIndex ["); fprintf (drvui->fpoutv, "0,3,0,2,0,1,-1]\n"); fprintf (drvui->fpoutv, " color Color { color [%s]}\n colorIndex[0]\n" " colorPerVertex FALSE\n", col_cell_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " }\n"); } else { fprintf (drvui->fpoutv, " Separator{\n"); fprintf (drvui->fpoutv, " Material{\n"); fprintf (drvui->fpoutv, " diffuseColor %s\n", col_cell_v); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " Coordinate3{ point[\n"); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[0], s_vert[1], s_vert[2]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[3], s_vert[4], s_vert[5]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f,\n", s_vert[6], s_vert[7], s_vert[8]); fprintf (drvui->fpoutv, " %8.5f %8.5f %8.5f]\n }\n", s_vert[9], s_vert[10], s_vert[11]); fprintf (drvui->fpoutv, " IndexedLineSet{coordIndex["); fprintf (drvui->fpoutv, "0,3,0,2,0,1,-1]\n"); fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " }\n"); } } } nvert = 0; /* empty vertex list */ } /* end of draw_cell */ /* ************************************************************** */ /* ************************************************************** */ void draw_GL_triple (void) { // draw the lines for the vector triple in openGL int i; float at[3], df[3]; float radius = rad_cell * 0.01f * Scale; char col_cell_v[40]; strcpy (col_cell_v, drvui->col_cell); Transform_VRML_Color (col_cell_v); if (radius == 0.) radius = 0.0002f * Scale; for (i = 0; i < 3; i++) { at[i] = s_vert[i]; df[i] = s_vert[3 + i] - at[i]; } push_cylinder (df, at, radius, col_cell_v); for (i = 0; i < 3; i++) { at[i] = s_vert[i]; df[i] = s_vert[6 + i] - at[i]; } push_cylinder (df, at, radius, col_cell_v); for (i = 0; i < 3; i++) { at[i] = s_vert[i]; df[i] = s_vert[9 + i] - at[i]; } push_cylinder (df, at, radius, col_cell_v); } /* ************************************************************** */ /* ************************************************************** */ void generate_spheres (void) /* routine to generate spherical objects and add then to edit list */ { float *radii; /* dynamic array for sphere radii */ int Sphere_Count; /* Counter for number output */ int i, j, k; /* loop counters */ Sphere_Count = 0; for (i = 1; i < drvui->nsphere; ++i) { /* loop through spheres */ if (drvui->spheres[i].sphere_fn != drvui->frame_no) continue; // skip if not in this frame nvert = 0; /* clear the vertex list */ for (j = 0; j < natom; ++j) { /* loop through atoms */ if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if ((drvui->atoms[j].atom_n & 255) == i) find_all_in_box (j); } if (nvert > 0) { /* if spheres present */ /* allocate storage for radii of spheres */ if (!(radii = (float *) zalloc ((unsigned) (nvert * sizeof (float))))) { Error_Box ("Unable to allocate memory for storage of spheres."); return; }; for (k = 0; k < nvert; ++k) { /* copy radii info to storage */ radii[k] = drvui->spheres[i].sphere_size * drvui->Sphere_Mult; if (drvui->spheres[i].sphere_size < 0.) radii[k] *= -drvui->vert_occ[k]; } Output_Spheres (radii, i); free (radii); } Sphere_Count += nvert; } if (Sphere_Count > 0) { fprintf (drvui->fcns, "%4d spheres.\n", Sphere_Count); fprintf (drvui->flout, "Generated %4d spheres.\n", Sphere_Count); } } /* end of generate_spheres */ /* ************************************************************** */ /* ************************************************************** */ void generate_triple (void) { // generate the vertices for the vector triple int i, j; float vert[3]; nvert = 0; for (i = 0; i < 3; i++) vert[i] = 0.0f; add_vert_nc (vert); /* place origin at 0,0,0 in list */ vert[2] = 1.0f / drvui->lat_con[2]; add_vert_nc (vert); /* place 1 A vector along 001 */ vert[2] = 0.0f; vert[1] = 1.0f / drvui->lat_con[1]; add_vert_nc (vert); /* place 1 A vector along 010 */ vert[1] = 0.0f; vert[0] = 1.0f / drvui->lat_con[0]; add_vert_nc (vert); /* place 1 A vector along 100 */ vert[2] = 1.4f / drvui->lat_con[2]; vert[0] = 0.0f; add_vert_nc (vert); /* place 1.4 A vector along 001 */ vert[2] = 0.0f; vert[1] = 1.4f / drvui->lat_con[1]; add_vert_nc (vert); /* place 1.4 A vector along 010 */ vert[1] = 0.0f; vert[0] = 1.4f / drvui->lat_con[0]; add_vert_nc (vert); /* place 1.4 A vector along 100 */ for (i = nvert - 1; i >= 0; --i) { /* Translate coordinates */ for (j = 0; j < 3; j++) { s_vert[3 * i + j] += offset[j] - s_vert[j]; } } } /* ************************************************************** */ /* ************************************************************** */ void push_cylinder (float df[3], float at[3], float radius, char *color) // routine to push an openGL cylinder that represents a unit-cell edge { float beta, gamma; float glr, glg, glb; float d; //,radius; GLUquadricObj *glu_quadObj; // radius = radius * 0.01f *Scale; d = (float) sqrt (df[0] * df[0] + df[1] * df[1] + df[2] * df[2]); beta = (float) atan2 (df[0], df[1] + 0.0000001f); /* rotation angle about Z (in radians) */ gamma = (float) sqrt (df[0] * df[0] + df[1] * df[1]); gamma = (float) atan2 (gamma, df[2]); /* Rotation angle about X */ glu_quadObj = gluNewQuadric (); glPushMatrix (); (void) sscanf (color, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); glTranslatef (at[0], at[1], at[2]); glRotatef (-beta * (float) RAD, 0.0f, 0.0f, 1.0f); glRotatef (-gamma * (float) RAD, 1.0f, 0.0f, 0.0f); gluQuadricDrawStyle (glu_quadObj, GLU_FILL); gluCylinder (glu_quadObj, radius, radius, d, 10, 1); gluDeleteQuadric (glu_quadObj); glPopMatrix (); } /* ************************************************************** */ /* ************************************************************** */ int p_eigen (float beta[6], float valu[3], float vect[3][3]) /* routine to calculate eigenvalues 'valu' and vectors 'v' */ /* copy of eigen without check for n.p.d'ness */ { static double errnd = 0.000007; double b0, b1, b2, c0, c1; double a[3][3], b[3][3], w[3][3], u[3], v[3], z[3]; double x, y, tem, sigma, vnew, vold, smax; double Vect[3][3]; int i, j, l, ii, iii, i1, imax = 0; static double tpi2 = 19.7392088; /* 1/2 pi^2 */ #define phif(z) ((b2 - z) * z + b1) * z + b0 /* put beta into square symmetric matrix b (called M in ORTEP) */ for (i = 0; i < 3; i++) b[i][i] = beta[i]; b[0][1] = b[1][0] = beta[3]; b[0][2] = b[2][0] = beta[4]; b[1][2] = b[2][1] = beta[5]; /* multiply b * ginv to get w */ for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { w[i][j] = 0.0; for (l = 0; l < 3; l++) { w[i][j] += b[l][i] * drvui->ginv[j][l]; } } } sigma = 0.0; for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { a[i][j] = w[i][j]; sigma += a[i][j] * a[i][j]; } } if (sigma <= 0.0) return (0); /* error on null 'w' */ sigma = sqrt (sigma); /* get coefficients of third-order characteristic equation Equation is -L^3 + b2 L^2 + b1 L + b0 = 0 */ b2 = a[0][0] + a[1][1] + a[2][2]; b1 = -a[0][0] * a[1][1] - a[0][0] * a[2][2] - a[1][1] * a[2][2] + a[0][2] * a[2][0] + a[0][1] * a[1][0] + a[1][2] * a[2][1]; b0 = a[0][0] * a[1][1] * a[2][2] + a[1][0] * a[2][1] * a[0][2] + a[2][0] * a[1][2] * a[0][1] - a[2][0] * a[0][2] * a[1][1] - a[0][0] * a[2][1] * a[1][2] - a[1][0] * a[0][1] * a[2][2]; /* first root by bisection */ x = 0.0; y = sigma; tem = phif (sigma); vnew = 0.0; if (b0 != 0.0) { if ((b0 < 0.0) && (tem <= 0.0)) y = -y; if (b0 > 0.0) { y = 0.0; x = sigma; if (tem > 0.0) x = -x; } /* phif(y) > 0 and phif(x) < 0 */ for (j = 0; j < 80; ++j) { if ((tem = phif (vnew)) == 0.0) break; if (tem < 0.0) { x = vnew; } else y = vnew; vold = vnew; vnew = (x + y) * 0.5; tem = fabs (vold - vnew); if (tem <= errnd) break; if (vold != 0.0) { if (fabs (tem / vold) <= errnd) break; } } if (j == 80) { fprintf (drvui->flout, "No convergence.\n"); return (0); } } u[2] = vnew; c1 = b2 - vnew; c0 = b1 + c1 * vnew; tem = c1 * c1 + 4.0 * c0; if (tem < -0.0001) { fprintf (drvui->flout, "Complex Roots! tem = %f\n", tem); return (0); /* error if complex roots */ } if (tem < 0.0) tem = 0.0; tem = sqrt (tem); u[0] = 0.5 * (c1 - tem); u[1] = 0.5 * (c1 + tem); for (j = 0; j < 2; j++) { /* sort roots in increasing order */ if (u[j] > u[2]) { tem = u[2]; u[2] = u[j]; u[j] = tem; } } /* count multiple roots */ tem = 100.0 * errnd; j = 0; if ((u[1] - u[0] - tem) < 0) j++; if ((u[2] - u[1] - tem) < 0) j += 2; if (j == 3) { /* 3 equal roots */ for (ii = 0; ii < 3; ii++) { for (i = 0; i < 3; i++) vect[i][ii] = 0.0; vect[ii][ii] = 1.0; valu[ii] = (float) sqrt (u[ii] / tpi2); } return (1); } for (ii = 0; ii < 3; ii++) { for (iii = 0; iii < 3; iii++) { for (i = 0; i < 3; i++) a[i][iii] = w[i][iii]; a[iii][iii] = w[iii][iii] - u[ii]; } smax = 0.0; for (i = 0; i < 3; i++) { i1 = (i < 2) ? i + 1 : 0; b[0][i] = a[1][i] * a[2][i1] - a[2][i] * a[1][i1]; b[1][i] = a[2][i] * a[0][i1] - a[0][i] * a[2][i1]; b[2][i] = a[0][i] * a[1][i1] - a[1][i] * a[0][i1]; tem = b[0][i] * b[0][i] + b[1][i] * b[1][i] + b[2][i] * b[2][i]; if (tem > smax) { smax = tem; imax = i; } } if (smax <= 0.0) return (0); smax = (float) sqrt (smax); for (i = 0; i < 3; i++) v[i] = b[i][imax] / smax; axeqb (a, z, v); /* convert direct-space vector z into Cartesian system */ for (i = 0; i < 3; i++) { v[i] = 0.0; for (j = 0; j < 3; j++) v[i] += drvui->b_mat[i][j] * z[j]; } tem = v[0] * v[0] + v[1] * v[1] + v[2] * v[2]; tem = (float) sqrt (tem); for (i = 0; i < 3; i++) Vect[ii][i] = v[i] / tem; /* unit vector */ } for (i = 0; i < 3; i++) valu[i] = (float) sqrt (u[i] / tpi2); /* look for degenerate vectors */ if (fabs (Vect[0][0] * Vect[1][0] + Vect[0][1] * Vect[1][1] + Vect[0][2] * Vect[1][2]) > 0.001) { /* set #1 = 2 x 3 */ Vect[0][0] = Vect[1][1] * Vect[2][2] - Vect[2][1] * Vect[1][2]; Vect[0][1] = Vect[2][0] * Vect[1][2] - Vect[1][0] * Vect[2][2]; Vect[0][2] = Vect[1][0] * Vect[2][1] - Vect[2][0] * Vect[1][1]; } if (fabs (Vect[2][0] * Vect[1][0] + Vect[2][1] * Vect[1][1] + Vect[2][2] * Vect[1][2]) > 0.001) { /* set #3 = 1 x 2 */ Vect[2][0] = Vect[0][1] * Vect[1][2] - Vect[1][1] * Vect[0][2]; Vect[2][1] = Vect[1][0] * Vect[0][2] - Vect[0][0] * Vect[1][2]; Vect[2][2] = Vect[0][0] * Vect[1][1] - Vect[1][0] * Vect[0][1]; } if (determinant (Vect) < 0.0) { for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) Vect[i][j] *= -1.0; } for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) vect[i][j] = (float) Vect[i][j]; return (1); } /* ************************************************************** */ /* ************************************************************** */ void generate_lsq_planes (void) // routine to calculate and display a least squares plane through a set of atoms { int i, j, jj, k, l, m; float d; float glr, glg, glb; char thecolor[40]; float c[3], s[6], vects[3][3], vals[3]; double vx[50][15], vy[50][15], vz[50][15]; double vsx[50][15], vsy[50][15], vsz[50][15]; double t0[3], t1[3], t2[3], t3[3], p0[3], p1[3], p2[3], p3[3]; int nsets = 0; double sx, sy, sz; int nx, add, nn[50]; int numplanes = 0; double *pn0, *pn1, *pn2; double v1n, v2n, dot, angval, cosarg; if (drvui->nbplane == 1) return; pn0 = (double *) zalloc (sizeof (double) * drvui->nplane_alloc * 50); pn1 = (double *) zalloc (sizeof (double) * drvui->nplane_alloc * 50); pn2 = (double *) zalloc (sizeof (double) * drvui->nplane_alloc * 50); for (m = 1; m < drvui->nbplane; m++) { nsets = 0; // first pass through atom list to find maximum number of planes to expect // (numbers may vary for individual atoms due to view box clipping) for (i = 0; i <= natom; ++i) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; add = 0; for (j = 0; j < drvui->bplanes[m].nbatoms; j++) { // only if part of l.s. plane if ((check_atom_name (drvui->atoms[i].atom_l, drvui->bplanes[m].bplane_t[j]) == 1) && (drvui->atoms[i].sv_atom_n == drvui->bplanes[m].bplane_n[j] || drvui->bplanes[m].bplane_n[j] < 0)) add = 1; } if (add == 0) continue; nvert = 0; find_all_in_box (i); // find all copies of this atom in the display box if (nvert == 0) { Error_Box ("At least one atom of the l.s. plane is not in the current display box"); free (pn0); free (pn1); free (pn2); return; } if (nvert > nsets) nsets = nvert; } if (nsets > 50) { free (pn0); free (pn1); free (pn2); Error_Box ("Too many copies (max. 50) of a best fitting plane."); return; } // second pass through master atom list: // assemble atom lists for each copy of the current plane in the view box nx = 0; for (i = 0; i <= natom; ++i) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; add = 0; for (j = 0; j < drvui->bplanes[m].nbatoms; j++) { // only if part of l.s. plane if ((check_atom_name (drvui->atoms[i].atom_l, drvui->bplanes[m].bplane_t[j]) == 1) && (drvui->atoms[i].sv_atom_n == drvui->bplanes[m].bplane_n[j] || drvui->bplanes[m].bplane_n[j] < 0)) add = 1; } if (add == 0) continue; nvert = 0; find_all_in_box (i); // find all copies of this atom in the display box if (nx == 0) { // when lists are empty, add one copy to each for (jj = 0; jj < nsets; jj++) { vx[jj][0] = o_vert[3 * jj] - origin[0]; vy[jj][0] = o_vert[3 * jj + 1] - origin[1]; vz[jj][0] = o_vert[3 * jj + 2] - origin[2]; vsx[jj][0] = s_vert[3 * jj]; vsy[jj][0] = s_vert[3 * jj + 1]; vsz[jj][0] = s_vert[3 * jj + 2]; nn[jj] = 1; } nx = 1; } for (jj = 0; jj < nvert; jj++) { // find a list that already contains add = 0; // atoms within bonding distance for (k = 0; k < nsets; k++) { for (l = 0; l < nn[k]; l++) { // for all atoms already in this list d = (float) ((s_vert[3 * jj] - vsx[k][l]) * (s_vert[3 * jj] - vsx[k][l]) + (s_vert[3 * jj + 1] - vsy[k][l]) * (s_vert[3 * jj + 1] - vsy[k][l]) + (s_vert[3 * jj + 2] - vsz[k][l]) * (s_vert[3 * jj + 2] - vsz[k][l])); if (d < 0.05) break; // already in list if (d < printdist * printdist) { int nxx = nn[k]; vx[k][nxx] = o_vert[3 * jj] - origin[0]; vy[k][nxx] = o_vert[3 * jj + 1] - origin[1]; vz[k][nxx] = o_vert[3 * jj + 2] - origin[2]; vsx[k][nxx] = s_vert[3 * jj]; vsy[k][nxx] = s_vert[3 * jj + 1]; vsz[k][nxx] = s_vert[3 * jj + 2]; nn[k]++; add = 1; break; } } if (add == 1) continue; // add each atom to one list only } // for all plane lists } // for all copies of this atom in box nx++; if (nx > 14) { free (pn0); free (pn1); free (pn2); Error_Box ("Cannot handle more than 15 atoms in a best fitting plane."); return; } } // loop over all atoms i in master list // calculate and render the best fitting plane for each set of atoms for (i = 0; i < nsets; i++) { nx = nn[i]; if (nx < drvui->bplanes[m].nbatoms) continue; // drop incomplete (clipped) planes c[0] = c[1] = c[2] = 0.; sx = sy = sz = 0.; s[0] = s[1] = s[2] = s[3] = s[4] = s[5] = 0.; for (k = 0; k < nx; k++) { c[0] += (float) vsx[i][k]; c[1] += (float) vsy[i][k]; c[2] += (float) vsz[i][k]; sx += vx[i][k]; sy += vy[i][k]; sz += vz[i][k]; } c[0] /= nx; c[1] /= nx; c[2] /= nx; sx /= nx; sy /= nx; sz /= nx; for (k = 0; k < nx; k++) { s[0] += (float) ((sx - vx[i][k]) * (sx - vx[i][k])); s[1] += (float) ((sy - vy[i][k]) * (sy - vy[i][k])); s[2] += (float) ((sz - vz[i][k]) * (sz - vz[i][k])); s[3] += (float) ((sx - vx[i][k]) * (sy - vy[i][k])); s[4] += (float) ((sx - vx[i][k]) * (sz - vz[i][k])); s[5] += (float) ((sy - vy[i][k]) * (sz - vz[i][k])); } if (p_eigen (s, vals, vects) == 0) { continue; } d = (float) sqrt (vects[0][0] * vects[0][0] + vects[0][1] * vects[0][1] + vects[0][2] * vects[0][2]); vects[0][0] /= d; vects[0][1] /= d; vects[0][2] /= d; d = (float) sqrt (vects[1][0] * vects[1][0] + vects[1][1] * vects[1][1] + vects[1][2] * vects[1][2]); vects[1][0] /= d; vects[1][1] /= d; vects[1][2] /= d; d = (float) sqrt (vects[2][0] * vects[2][0] + vects[2][1] * vects[2][1] + vects[2][2] * vects[2][2]); vects[2][0] /= d; vects[2][1] /= d; vects[2][2] /= d; fprintf (drvui->flout, "least squares plane %2d(%2d): center at %f %f %f\n", m, i + 1, c[0], c[1], c[2]); fprintf (drvui->flout, " plane normal %f %f %f\n", vects[0][0], vects[0][1], vects[0][2]); fprintf (drvui->flout, " 1st vector %f %f %f\n", vects[1][0], vects[1][1], vects[1][2]); fprintf (drvui->flout, " 2nd vector %f %f %f\n", vects[2][0], vects[2][1], vects[2][2]); // apply scaling factors to generate initial cornerpoints of polygon t0[0] = c[0] + drvui->bplanes[m].bplane_d1 * vects[2][0]; t0[1] = c[1] + drvui->bplanes[m].bplane_d1 * vects[2][1]; t0[2] = c[2] + drvui->bplanes[m].bplane_d1 * vects[2][2]; t1[0] = c[0] + drvui->bplanes[m].bplane_d2 * vects[1][0]; t1[1] = c[1] + drvui->bplanes[m].bplane_d2 * vects[1][1]; t1[2] = c[2] + drvui->bplanes[m].bplane_d2 * vects[1][2]; t2[0] = c[0] - drvui->bplanes[m].bplane_d1 * vects[2][0]; t2[1] = c[1] - drvui->bplanes[m].bplane_d1 * vects[2][1]; t2[2] = c[2] - drvui->bplanes[m].bplane_d1 * vects[2][2]; t3[0] = c[0] - drvui->bplanes[m].bplane_d2 * vects[1][0]; t3[1] = c[1] - drvui->bplanes[m].bplane_d2 * vects[1][1]; t3[2] = c[2] - drvui->bplanes[m].bplane_d2 * vects[1][2]; // treat these as midpoints on the edges of the final rectangle // to make width and height factors behave as expected for (jj = 0; jj < 3; jj++) { p0[jj] = c[jj] + (t0[jj] - t1[jj]) / 2.; p1[jj] = c[jj] + (t1[jj] - t2[jj]) / 2.; p2[jj] = c[jj] + (t2[jj] - t3[jj]) / 2.; p3[jj] = c[jj] + (t3[jj] - t0[jj]) / 2.; } strncpy (thecolor, drvui->bplanes[m].bplane_col, 39); Transform_VRML_Color (thecolor); sscanf (thecolor, "%f %f %f", &glr, &glg, &glb); glPushMatrix (); glDisable (GL_LIGHTING); glColor3f (glr, glg, glb); glBegin (GL_QUADS); glNormal3f (c[0] + vects[0][0], c[1] + vects[0][1], c[2] + vects[0][2]); glVertex3f ((float) p0[0], (float) p0[1], (float) p0[2]); glVertex3f ((float) p1[0], (float) p1[1], (float) p1[2]); glVertex3f ((float) p2[0], (float) p2[1], (float) p2[2]); glVertex3f ((float) p3[0], (float) p3[1], (float) p3[2]); glEnd (); glEnable (GL_LIGHTING); glPopMatrix (); if (doPOV) { fprintf (drvui->fpoutp, "/* L.S. Plane */\n"); fprintf (drvui->fpoutp, "triangle {< %8.5f, %8.5f, %8.5f>,\n", c[0], c[1], c[2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", p0[0], p0[1], p0[2], p1[0], p1[1], p1[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", drvui->bplanes[m].bplane_col); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, "triangle {< %8.5f, %8.5f, %8.5f>,\n", c[0], c[1], c[2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", p1[0], p1[1], p1[2], p2[0], p2[1], p2[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", drvui->bplanes[m].bplane_col); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, "triangle {< %8.5f, %8.5f, %8.5f>,\n", c[0], c[1], c[2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", p2[0], p2[1], p2[2], p3[0], p3[1], p3[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", drvui->bplanes[m].bplane_col); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, "triangle {< %8.5f, %8.5f, %8.5f>,\n", c[0], c[1], c[2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>, <%8.5f, %8.5f, %8.5f>\n", p3[0], p3[1], p3[2], p0[0], p0[1], p0[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n", drvui->bplanes[m].bplane_col); fprintf (drvui->fpoutp, " }\n"); } if (doAsy) { fprintf (drvui->fpouta, " // L.S. Plane \n"); fprintf (drvui->fpouta, " draw(pic, surface ( (%8.5f, %8.5f, %8.5f)--", p0[0], p0[1], p0[2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--(%8.5f, %8.5f, %8.5f)--", p1[0], p1[1], p1[2], p2[0], p2[1], p2[2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--cycle ),", p3[0], p3[1], p3[2]); fprintf (drvui->fpouta, "rgb( %4.2f,%4.2f,%4.2f) );\n", glr,glg,glb); } if (doVrml) { fprintf (drvui->fpoutv, "# L.S. Plane\n"); if (Vrml2) { fprintf (drvui->fpoutv, " Shape {"); fprintf (drvui->fpoutv, "appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s} \n \n", thecolor); } else { fprintf (drvui->fpoutv, " Separator {\n "); fprintf (drvui->fpoutv, " Material {\n"); fprintf (drvui->fpoutv, " diffuseColor %s \n }\n", thecolor); } if (Vrml2) fprintf (drvui->fpoutv, "}\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); else fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", p0[0], p0[1], p0[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", p1[0], p1[1], p1[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", p2[0], p2[1], p2[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", p3[0], p3[1], p3[2]); if (Vrml2) { fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " coordIndex [0,1,2,3,-1]\n"); fprintf (drvui->fpoutv, " solid FALSE\n"); fprintf (drvui->fpoutv, " convex TRUE\n"); fprintf (drvui->fpoutv, " creaseAngle 1.5708\n"); fprintf (drvui->fpoutv, " }\n }\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1]\n"); fprintf (drvui->fpoutv, " }\n }\n"); } } pn0[50 * (m - 1) + i] = vects[0][0]; pn1[50 * (m - 1) + i] = vects[0][1]; pn2[50 * (m - 1) + i] = vects[0][2]; numplanes++; } // for all l.s. planes if (nsets > 1) { int idx = 50 * (m - 1); fprintf (drvui->flout, "Angles between symmetry equivalent planes:\n"); for (i = 0; i < nsets; i++) { if (nn[i] < drvui->bplanes[m].nbatoms) continue; // drop incomplete (clipped) planes v1n = pn0[idx + i] * pn0[idx + i] + pn1[idx + i] * pn1[idx + i] + pn2[idx + i] * pn2[idx + i]; v1n = sqrt (v1n); for (j = i + 1; j < nsets; j++) { if (nn[j] < drvui->bplanes[m].nbatoms) continue; // drop incomplete (clipped) planes v2n = pn0[idx + j] * pn0[idx + j] + pn1[idx + j] * pn1[idx + j] + pn2[idx + j] * pn2[idx + j]; v2n = sqrt (v2n); dot = pn0[idx + i] * pn0[idx + j] + pn1[idx + i] * pn1[idx + j] + pn2[idx + i] * pn2[idx + j]; if (v1n * v2n < 1.e-6) { angval = 0.; } else { cosarg = dot / (v1n * v2n); if (cosarg > 1.) cosarg = 1.; if (cosarg < -1.) cosarg = -1.; angval = RAD * acos (cosarg); } fprintf (drvui->flout, "Plane %d - Plane %d: %5.3f\n", i, j, angval); } } } } // for all bestplane keywords if (drvui->nbplane > 2) { fprintf (drvui->flout, "Angles between unique planes:\n"); m = drvui->nbplane; for (i = 1; i < m; i++) { v1n = pn0[50 * (i - 1)] * pn0[50 * (i - 1)] + pn1[50 * (i - 1)] * pn1[50 * (i - 1)] + pn2[50 * (i - 1)] * pn2[50 * (i - 1)]; v1n = sqrt (v1n); for (j = i + 1; j < m; j++) { v2n = pn0[50 * (j - 1)] * pn0[50 * (j - 1)] + pn1[50 * (j - 1)] * pn1[50 * (j - 1)] + pn2[50 * (j - 1)] * pn2[50 * (j - 1)]; v2n = sqrt (v2n); dot = pn0[50 * (i - 1)] * pn0[50 * (j - 1)] + pn1[50 * (i - 1)] * pn1[50 * (j - 1)] + pn2[50 * (i - 1)] * pn2[50 * (j - 1)]; if (v1n * v2n < 1.e-6) { angval = 0.; } else { cosarg = dot / (v1n * v2n); if (cosarg > 1.) cosarg = 1.; if (cosarg < -1.) cosarg = -1.; angval = RAD * acos (cosarg); } fprintf (drvui->flout, "Plane %d - Plane %d: %5.3f\n", i, j, angval); } } } fprintf (drvui->flout, "Generated %d best fitting planes.\n", numplanes); free (pn0); free (pn1); free (pn2); } /* ************************************************************** */ /* ************************************************************** */ void generate_aimsurf (void) // routine to display polyhedra corresponding to atomic AIM basins { int i, j, k, l, m; int ii, jj, kk, ku; int kk0 = 0, ku0 = 0; float glr, glg, glb; int numhulls = 0; int nv; int o; float p1[3], p2[3], p3[3], p4[3]; float sp1[3], sp2[3], sp3[3], sp4[3]; float rotmat[3][3]; char surf_col_p[40]; char surf_col_v[40]; if (drvui->nsurf == 1) return; for (i = 1; i < drvui->nsurf; i++) { strcpy (surf_col_p, drvui->surfcolor[i]); strcpy (surf_col_v, surf_col_p); Transform_POV_Color (surf_col_p); Transform_VRML_Color (surf_col_v); sscanf (surf_col_v, "%f %f %f", &glr, &glg, &glb); for (j = 0; j <= natom; ++j) { if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; if ((check_atom_name (drvui->atoms[j].atom_l, drvui->surfatom[i]) == 1) && (drvui->atoms[j].sv_atom_n == drvui->surfnum[i])) { nvert = 0; find_all_in_box (j); // find all copies of this atom in the display box if (nvert == 0) { break; } nv = drvui->ntet[i] * drvui->nphi[i] - 1; if (drvui->surftype[i] == 0) glPolygonMode (GL_FRONT_AND_BACK, GL_LINE); else if (drvui->surftype[i] == 1) glPolygonMode (GL_FRONT_AND_BACK, GL_FILL); glPushMatrix (); glColor3f (glr, glg, glb); glDisable (GL_LIGHTING); if (drvui->surftype[i] < 2) glBegin (GL_QUADS); else glBegin (GL_POINTS); for (k = 0; k < nvert; k++) { o = vert_sym_no[k]; for (l = 0; l < 3; l++) for (m = 0; m < 3; m++) rotmat[l][m] = (float) drvui->ss[o][l][m]; if (vert_sym_nos[k] < 0) { // inversion rotmat[0][0] *= -1; rotmat[1][1] *= -1; rotmat[2][2] *= -1; } kk = -2; for (ii = 0; ii < drvui->ntet[i] - 1; ii++) { kk++; for (jj = 0; jj < drvui->nphi[i] - 1; jj++) { kk++; ku = kk + 1 + drvui->nphi[i]; if (jj == 0) { kk0 = kk; ku0 = ku; } if (ku > nv) continue; p1[0] = drvui->surfx[i][kk]; p1[1] = drvui->surfy[i][kk]; p1[2] = drvui->surfz[i][kk]; p2[0] = drvui->surfx[i][kk + 1]; p2[1] = drvui->surfy[i][kk + 1]; p2[2] = drvui->surfz[i][kk + 1]; p3[0] = drvui->surfx[i][ku]; p3[1] = drvui->surfy[i][ku]; p3[2] = drvui->surfz[i][ku]; p4[0] = drvui->surfx[i][kk + drvui->nphi[i]]; p4[1] = drvui->surfy[i][kk + drvui->nphi[i]]; p4[2] = drvui->surfz[i][kk + drvui->nphi[i]]; sp1[0] = sp1[1] = sp1[2] = 0.; sp2[0] = sp2[1] = sp2[2] = 0.; sp3[0] = sp3[1] = sp3[2] = 0.; sp4[0] = sp4[1] = sp4[2] = 0.; for (l = 0; l < 3; ++l) { for (m = 0; m < 3; ++m) { sp1[l] += rotmat[l][m] * p1[m]; sp2[l] += rotmat[l][m] * p2[m]; sp3[l] += rotmat[l][m] * p3[m]; sp4[l] += rotmat[l][m] * p4[m]; } } if (drvui->surftype[i] == 2) { glVertex3f (s_vert[3 * k] + (sp1[0] + sp2[0] + sp3[0] + sp3[0]) / 4.0f, s_vert[3 * k + 1] + (sp1[1] + sp2[1] + sp3[1] + sp4[1]) / 4.0f, s_vert[3 * k + 2] + (sp1[2] + sp2[2] + sp3[2] + sp4[2]) / 4.0f); } else { glVertex3f (s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); glVertex3f (s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); glVertex3f (s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); glVertex3f (s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); } if (doPOV) { if (drvui->surftype[i] == 0) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); } else if (drvui->surftype[i] == 1) { fprintf (drvui->fpoutp, " triangle { <%f,%f,%f>,<%f,%f,%f>,<%f,%f,%f>\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " triangle { <%f,%f,%f>,<%f,%f,%f>,<%f,%f,%f>\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); } else { fprintf (drvui->fpoutp, " sphere { <%f,%f,%f>,0.03\n", s_vert[3 * k] + (sp1[0] + sp2[0] + sp3[0] + sp4[0]) / 4.0f, s_vert[3 * k + 1] + (sp1[1] + sp2[1] + sp3[1] + sp4[1]) / 4.0f, s_vert[3 * k + 2] + (sp1[2] + sp2[2] + sp3[2] + sp4[2]) / 4.0f); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); } } if (doAsy) { if (drvui->surftype[i] == 0) { fprintf (drvui->fpouta, " draw(pic, (%f,%f,%f)--(%f,%f,%f)--\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpouta, "(%f,%f,%f)--(%f,%f,%f)--cycle,\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); fprintf (drvui->fpouta, " rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", glr, glg, glb, 0.0001 * Scale); } else if (drvui->surftype[i] == 1) { fprintf (drvui->fpouta, " draw(pic, surface( (%f,%f,%f)--(%f,%f,%f)--\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpouta, "(%f,%f,%f)--(%f,%f,%f)--cycle),\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); fprintf (drvui->fpouta, " rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", glr, glg, glb, 0.0001 * Scale); } else { fprintf (drvui->fpouta, " draw(pic, shift(%8.5f, %8.5f, %8.5f)*scale3(%.2f)*unitsphere,", s_vert[3 * k] + (sp1[0] + sp2[0] + sp3[0] + sp4[0]) / 4.0f, s_vert[3 * k + 1] + (sp1[1] + sp2[1] + sp3[1] + sp4[1]) / 4.0f, s_vert[3 * k + 2] + (sp1[2] + sp2[2] + sp3[2] + sp4[2]) / 4.0f, 0.03); fprintf (drvui->fpouta, " rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", surf_col_v); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); if (drvui->surftype[i] == 0) fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); else if (drvui->surftype[i] == 1) fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); else fprintf (drvui->fpoutv, " geometry PointSet { coord Coordinate{ point [\n"); } if (drvui->surftype[i] == 2) { fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + (sp1[0] + sp2[0] + sp3[0] + sp4[0]) / 4.0f, s_vert[3 * k + 1] + (sp1[0] + sp1[1] + sp2[1] + sp4[1]) / 4.0f, s_vert[3 * k + 2] + (sp1[2] + sp2[2] + sp3[2] + sp4[2]) / 4.0f); } else { fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); } if (Vrml2) { if (drvui->surftype[i] < 2) fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", surf_col_v); else fprintf (drvui->fpoutv, " }\n }\n appearance Appearance {material Material { emissiveColor %s }}\n}\n", surf_col_v); } else { if (drvui->surftype[i] == 0) fprintf (drvui->fpoutv, "}\n IndexedLineSet { coordIndex [0,1,2,3,-1] }\n}\n"); else if (drvui->surftype[i] == 1) fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); else fprintf (drvui->fpoutv, "}\n PointSet { \n startIndex 0\n numPoints -1\n }\n}\n"); } } } // loop on jj if (drvui->surftype[i] < 2) { //additional step to close the mesh p1[0] = drvui->surfx[i][kk + 1]; p1[1] = drvui->surfy[i][kk + 1]; p1[2] = drvui->surfz[i][kk + 1]; p2[0] = drvui->surfx[i][kk0]; p2[1] = drvui->surfy[i][kk0]; p2[2] = drvui->surfz[i][kk0]; p3[0] = drvui->surfx[i][ku0 - 1]; p3[1] = drvui->surfy[i][ku0 - 1]; p3[2] = drvui->surfz[i][ku0 - 1]; p4[0] = drvui->surfx[i][kk + 1 + drvui->nphi[i]]; p4[1] = drvui->surfy[i][kk + 1 + drvui->nphi[i]]; p4[2] = drvui->surfz[i][kk + 1 + drvui->nphi[i]]; sp1[0] = sp1[1] = sp1[2] = 0.; sp2[0] = sp2[1] = sp2[2] = 0.; sp3[0] = sp3[1] = sp3[2] = 0.; sp4[0] = sp4[1] = sp4[2] = 0.; for (l = 0; l < 3; ++l) { for (m = 0; m < 3; ++m) { sp1[l] += rotmat[l][m] * p1[m]; sp2[l] += rotmat[l][m] * p2[m]; sp3[l] += rotmat[l][m] * p3[m]; sp4[l] += rotmat[l][m] * p4[m]; } } glVertex3f (s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); glVertex3f (s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); glVertex3f (s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); glVertex3f (s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); if (doPOV) { if (drvui->surftype[i] == 0) { fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n", s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], 0.0001 * Scale); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); } else { fprintf (drvui->fpoutp, " triangle { <%f,%f,%f>,<%f,%f,%f>,<%f,%f,%f>\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2], s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); fprintf (drvui->fpoutp, " triangle { <%f,%f,%f>,<%f,%f,%f>,<%f,%f,%f>\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2], s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); fprintf (drvui->fpoutp, " texture{pigment{color %s }}\n }\n", surf_col_p); } } if (doAsy) { if (drvui->surftype[i] == 0) { fprintf (drvui->fpouta, " draw(pic, (%f,%f,%f)--(%f,%f,%f)--\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpouta, "(%f,%f,%f)--(%f,%f,%f)--cycle,\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); fprintf (drvui->fpouta, " rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", glr, glg, glb, 0.0001 * Scale); } else if (drvui->surftype[i] == 1) { fprintf (drvui->fpouta, " draw(pic, surface( (%f,%f,%f)--(%f,%f,%f)--\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2], s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpouta, "(%f,%f,%f)--(%f,%f,%f)--cycle),\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2], s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); fprintf (drvui->fpouta, " rgb(%.2f,%.2f,%.2f)+linewidth(%.2f));\n", glr, glg, glb, 0.0001 * Scale); } else { fprintf (drvui->fpouta, " draw(pic, shift(%8.5f, %8.5f, %8.5f)*scale3(%.2f)*unitsphere,", s_vert[3 * k] + (sp1[0] + sp2[0] + sp3[0] + sp4[0]) / 4.0f, s_vert[3 * k + 1] + (sp1[1] + sp2[1] + sp3[1] + sp4[1]) / 4.0f, s_vert[3 * k + 2] + (sp1[2] + sp2[2] + sp3[2] + sp4[2]) / 4.0f, 0.03); fprintf (drvui->fpouta, " rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", surf_col_v); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); if (drvui->surftype[i] == 0) fprintf (drvui->fpoutv, " geometry IndexedLineSet { coord Coordinate{ point [\n"); else fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp1[0], s_vert[3 * k + 1] + sp1[1], s_vert[3 * k + 2] + sp1[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp2[0], s_vert[3 * k + 1] + sp2[1], s_vert[3 * k + 2] + sp2[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", s_vert[3 * k] + sp3[0], s_vert[3 * k + 1] + sp3[1], s_vert[3 * k + 2] + sp3[2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", s_vert[3 * k] + sp4[0], s_vert[3 * k + 1] + sp4[1], s_vert[3 * k + 2] + sp4[2]); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", surf_col_v); } else { if (drvui->surftype[i] == 0) fprintf (drvui->fpoutv, "}\n IndexedLineSet { coordIndex [0,1,2,3,-1] }\n}\n"); else fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } // additional step to close the mesh } // loop on ii - for all vertices of this hull numhulls++; } //for all equivalent sites k glEnd (); glEnable (GL_LIGHTING); glPopMatrix (); glPolygonMode (GL_FRONT_AND_BACK, GL_FILL); } // if matching entry found } // for all atoms j } // for all surfaces i fprintf (drvui->flout, "Generated %d AIM surface hulls.\n", numhulls); } void calculate_voids (void) { if (drvui->voidflag <= 0) return; switch (drvui->voidflag) { case 1: calc_simplevoids (); break; case 2: calculate_msms (); break; case 3: drvui->voidflag = -3; break; default: break; } return; } void generate_voids (void) { switch (drvui->voidflag) { case -1: generate_simplevoids (); return; case -2: generate_msms (); return; case -3: calculate_sas (); return; default: return; } } // classical kitaigorodskij algorithm - apply grid and check // each gridpoint for intersection with an atom of the structure void calc_simplevoids (void) { int i, j, k, l; int l1, l2; int onvert; float p[3], p2[3]; float d2, dlim; float vert2[3]; float saved_boxlim[3]; float saved_crystlim[6]; float radius; float *fp; int *ip; int saved_nvert = NvertM; ip = (int *) realloc (drvui->orig_atom_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } nvert = 0; /* clear the vertex list */ for (j = 0; j < 3; j++) { saved_boxlim[j] = boxlim[j]; saved_crystlim[j] = drvui->frames[drvui->frame_no].cryst_lim[j]; saved_crystlim[j + 3] = drvui->frames[drvui->frame_no].cryst_lim[j + 3]; drvui->frames[drvui->frame_no].cryst_lim[j] = -0.25; drvui->frames[drvui->frame_no].cryst_lim[j + 3] = 1.25; boxlim[j] += 10.; } Progress_Window (-1, "Computing Cavity Volumes", 130.0f); Fl::flush (); NvertM = 1; build_box_contents (); ip = (int *) realloc (drvui->orig_atom_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } float *radi = (float *) malloc (NvertM * sizeof (float)); if (!radi) { Error_Box("Unable to allocate memory for volume test"); return; } for (j = 0; j < natom; ++j) { /* loop through atoms */ onvert = nvert; if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; radius = drvui->atoms[j].radius; find_all_in_box (j); for (k = onvert; k < nvert; k++) radi[k] = radius; } float stepx = 1.f / (float) drvui->voidgrid[0]; float stepy = 1.f / (float) drvui->voidgrid[1]; float stepz = 1.f / (float) drvui->voidgrid[2]; Progress_Window (0, NULL, 1.0f); for (i = 0; i < drvui->voidgrid[0]; i++) { p[0] = stepx * (float) i; Progress_Window (0, NULL, p[0] * 100.0f); for (j = 0; j < drvui->voidgrid[1]; j++) { p[1] = stepy * (float) j; for (k = 0; k < drvui->voidgrid[2]; k++) { p[2] = stepz * (float) k; drvui->voidmap[i][j][k] = (char) 1; for (l1 = 0; l1 < 3; ++l1) { /* convert gridpoint coordinates to Cartesian */ vert2[l1] = 0.0f; for (l2 = 0; l2 < 3; ++l2) vert2[l1] += (float) drvui->b_mat[l1][l2] * (p[l2] - origin[l2]); } p2[0] = vert2[0]; p2[1] = vert2[1]; p2[2] = vert2[2]; for (l = 1; l < nvert; l++) { dlim = (drvui->probesize + radi[l]) * (drvui->probesize + radi[l]); d2 = (p2[0] - s_vert[3 * l]) * (p2[0] - s_vert[3 * l]) + (p2[1] - s_vert[3 * l + 1]) * (p2[1] - s_vert[3 * l + 1]) + (p2[2] - s_vert[3 * l + 2]) * (p2[2] - s_vert[3 * l + 2]); if (d2 <= dlim) { drvui->voidmap[i][j][k] = (char) 0; break; } } } } } for (j = 0; j < 3; j++) { //boxlim[j]=saved_boxlim[j]; drvui->frames[drvui->frame_no].cryst_lim[j] = saved_crystlim[j]; drvui->frames[drvui->frame_no].cryst_lim[j + 3] = saved_crystlim[j + 3]; } ip = (int *) realloc (drvui->orig_atom_no, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } NvertM = 1; build_box_contents (); Progress_Window (0, NULL, 110.0f); l = 0; for (i = 0; i < drvui->voidgrid[0]; i++) { for (j = 0; j < drvui->voidgrid[1]; j++) { for (k = 0; k < drvui->voidgrid[2]; k++) { if (drvui->voidmap[i][j][k] == 1) { l++; } } } } Progress_Window (0, NULL, 120.0f); for (i = 1; i < drvui->voidgrid[0] - 1; i++) { for (j = 1; j < drvui->voidgrid[1] - 1; j++) { for (k = 1; k < drvui->voidgrid[2] - 1; k++) { if (drvui->voidmap[i][j][k] == 0) continue; if (drvui->voidmap[i - 1][j][k] == 0) continue; if (drvui->voidmap[i + 1][j][k] == 0) continue; if (drvui->voidmap[i][j - 1][k] == 0) continue; if (drvui->voidmap[i][j + 1][k] == 0) continue; if (drvui->voidmap[i][j][k - 1] == 0) continue; if (drvui->voidmap[i][j][k + 1] == 0) continue; drvui->voidmap[i][j][k] = 2; } } } int gridvol = drvui->voidgrid[0] * drvui->voidgrid[1] * drvui->voidgrid[2]; if (drvui->voiddata1) free (drvui->voiddata1); if (drvui->voiddata2) free (drvui->voiddata2); drvui->voiddata1 = (char *) malloc (255 * sizeof (char)); drvui->voiddata2 = (char *) malloc (255 * sizeof (char)); sprintf (drvui->voiddata1, "Void voxels %d (of %d), void percentage %5.2f\n", l, gridvol, 100. * (float) l / (float) gridvol); float vol = (float) (drvui->b_mat[0][0] * (drvui->b_mat[1][1] * drvui->b_mat[2][2] - drvui->b_mat[1][2] * drvui->b_mat[2][1]) - drvui->b_mat[0][1] * (drvui->b_mat[1][0] * drvui->b_mat[2][2] - drvui->b_mat[1][2] * drvui->b_mat[2][0]) + drvui->b_mat[0][2] * (drvui->b_mat[1][0] * drvui->b_mat[2][1] - drvui->b_mat[1][1] * drvui->b_mat[2][0])); sprintf (drvui->voiddata2, "Unit cell volume %5.2f A^3, voxel volume %5.2f, overall void volume %5.2f A^3\n", vol, vol / (float) (gridvol), (float) l * vol / (float) (gridvol)); free (radi); drvui->voidflag = -1; Progress_Window (-2, NULL, 130.0f); return; } void generate_simplevoids () { int i, j, k, l1, l2; int ii, jj, kk; float p[3], vert2[3]; float stepx = 1.f / (float) drvui->voidgrid[0]; float stepy = 1.f / (float) drvui->voidgrid[1]; float stepz = 1.f / (float) drvui->voidgrid[2]; float glr, glg, glb; char vcolor[40]; float probe_r = drvui->probesize * drvui->Sphere_Mult; float step2 = probe_r / 2.f; int gridx = drvui->voidgrid[0]; int gridy = drvui->voidgrid[1]; int gridz = drvui->voidgrid[2]; float x0[3], x1[3], n[3]; strcpy (vcolor, drvui->voidcolor); Transform_VRML_Color (vcolor); (void) sscanf (vcolor, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); int minx = (int) (drvui->frames[drvui->frame_no].cryst_lim[0] * gridx); int maxx = (int) (drvui->frames[drvui->frame_no].cryst_lim[3] * gridx); int miny = (int) (drvui->frames[drvui->frame_no].cryst_lim[1] * gridy); int maxy = (int) (drvui->frames[drvui->frame_no].cryst_lim[4] * gridy); int minz = (int) (drvui->frames[drvui->frame_no].cryst_lim[2] * gridz); int maxz = (int) (drvui->frames[drvui->frame_no].cryst_lim[5] * gridz); glBegin (GL_QUADS); //glBegin(GL_POINTS); for (i = minx; i < maxx; i++) { for (j = miny; j < maxy; j++) { for (k = minz; k < maxz; k++) { ii = i % gridx; if (ii < 0) ii += gridx; jj = j % gridy; if (jj < 0) jj += gridy; kk = k % gridz; if (kk < 0) kk += gridz; if (drvui->voidmap[ii][jj][kk] == 1) { p[0] = stepx * (float) i; p[1] = stepy * (float) j; p[2] = stepz * (float) k; if (p[0] < drvui->frames[drvui->frame_no].cryst_lim[0] || p[0] > drvui->frames[drvui->frame_no].cryst_lim[3]) continue; if (p[1] < drvui->frames[drvui->frame_no].cryst_lim[1] || p[1] > drvui->frames[drvui->frame_no].cryst_lim[4]) continue; if (p[2] < drvui->frames[drvui->frame_no].cryst_lim[2] || p[2] > drvui->frames[drvui->frame_no].cryst_lim[5]) continue; for (l1 = 0; l1 < 3; ++l1) { /* convert vertex coordinates to Cartesian */ vert2[l1] = 0.0f; for (l2 = 0; l2 < 3; ++l2) vert2[l1] += (float) drvui->b_mat[l1][l2] * (p[l2] - origin[l2]); } if (ii==0 || (ii > 0 && drvui->voidmap[ii - 1][jj][kk] == 0)) { x0[0] = vert2[0] - step2; x0[1] = vert2[1] - step2; x0[2] = vert2[2] - step2; x1[0] = vert2[0] - step2; x1[1] = vert2[1] - step2; x1[2] = vert2[2] + step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f>--\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f>--", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f>--cycle),\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } if (ii == gridx-1 || (ii < gridx - 1 && drvui->voidmap[ii + 1][jj][kk] == 0)) { x0[0] = vert2[0] + step2; x0[1] = vert2[1] - step2; x0[2] = vert2[2] - step2; x1[0] = vert2[0] + step2; x1[1] = vert2[1] - step2; x1[2] = vert2[2] + step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "<%8.5f,%8.5f,%8.5f)--\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle),\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } if (jj==0 || (jj > 0 && drvui->voidmap[ii][jj - 1][kk] == 0)) { x0[0] = vert2[0] - step2; x0[1] = vert2[1] - step2; x0[2] = vert2[2] - step2; x1[0] = vert2[0] - step2; x1[1] = vert2[1] - step2; x1[2] = vert2[2] + step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle)\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } if (jj == gridy-1 || (jj < gridy - 1 && drvui->voidmap[ii][jj + 1][kk] == 0)) { x0[0] = vert2[0] - step2; x0[1] = vert2[1] + step2; x0[2] = vert2[2] - step2; x1[0] = vert2[0] - step2; x1[1] = vert2[1] + step2; x1[2] = vert2[2] + step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle),\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } if (kk==0 || (kk > 0 && drvui->voidmap[ii][jj][kk - 1] == 0)) { x0[0] = vert2[0] - step2; x0[1] = vert2[1] - step2; x0[2] = vert2[2] - step2; x1[0] = vert2[0] - step2; x1[1] = vert2[1] + step2; x1[2] = vert2[2] - step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle),\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] - step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] + step2, vert2[1] - step2, vert2[2] - step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } if (kk==gridz-1 || (kk < gridz - 1 && drvui->voidmap[ii][jj][kk + 1] == 0)) { x0[0] = vert2[0] - step2; x0[1] = vert2[1] - step2; x0[2] = vert2[2] + step2; x1[0] = vert2[0] - step2; x1[1] = vert2[1] + step2; x1[2] = vert2[2] + step2; vcross (x0, x1, n); vnormalize (n); glNormal3fv (n); glVertex3f (vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); glVertex3f (vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); glVertex3f (vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); if (doPOV) { fprintf (drvui->fpoutp, "polygon{5,\n"); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>,\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutp, "<%5.3f,%5.3f,%5.3f>\ntexture{pigment{color %s}}}\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2, drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpouta, "(%8.5f,%8.5f,%8.5f)--cycle),\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { \n point[\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] - step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] - step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", vert2[0] + step2, vert2[1] + step2, vert2[2] + step2); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", vert2[0] + step2, vert2[1] - step2, vert2[2] + step2); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,3,-1]\n color Color { color [%s]" "}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n", vcolor); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,3,-1] }\n}\n"); } } } } } } } glEnd (); fprintf (drvui->flout, "%s", drvui->voiddata1); fprintf (drvui->flout, "%s", drvui->voiddata2); } void calculate_sas (void) { int i, j, k; int l1, l2; int onvert; int ncount; int nsample = drvui->voidgrid[0]; int deny; float rprobe = drvui->probesize; float radius; int iseed = drvui->voidgrid[1]; float phi, theta, costheta; float dist2; float dx, dy, dz; float xpoint, ypoint, zpoint; float vert2[3]; float saved_boxlim[3]; float saved_crystlim[6]; float vol, sfrac, sjreal, stotal; float *radi; float rad; float *fp; int *ip; char tmpfile[256]; if (nsample <= 0) nsample = 5000; if (iseed == 0) iseed = -5213150; strcpy (tmpfile, drvui->Cur_Root); strcat (tmpfile, ".coord"); FILE *tdf = fopen (tmpfile, "w"); Progress_Window (-1, "Calculating SAS...", 100.0f); Fl::flush (); for (l1 = 0; l1 < 3; ++l1) { /* convert vertex coordinates to Cartesian */ vert2[l1] = 0.0f; for (l2 = 0; l2 < 3; ++l2) vert2[l1] += (float) (drvui->b_mat[l1][l2] * (0. - origin[l2])); } float cxmin = vert2[0]; float cymin = vert2[1]; float czmin = vert2[2]; for (l1 = 0; l1 < 3; ++l1) { /* convert vertex coordinates to Cartesian */ vert2[l1] = 0.0f; for (l2 = 0; l2 < 3; ++l2) vert2[l1] += (float) (drvui->b_mat[l1][l2] * (1. - origin[l2])); } float cxmax = vert2[0]; float cymax = vert2[1]; float czmax = vert2[2]; cxmin += cxmax; cxmax *= 2.; cymin += cymax; cymax *= 2.; czmin += czmax; czmax *= 2.; ip = (int *) realloc (drvui->orig_atom_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { o_vert_nm = fp; } nvert = 0; /* clear the vertex list */ for (j = 0; j < 3; j++) { saved_boxlim[j] = boxlim[j]; saved_crystlim[j] = drvui->frames[drvui->frame_no].cryst_lim[j]; saved_crystlim[j + 3] = drvui->frames[drvui->frame_no].cryst_lim[j + 3]; drvui->frames[drvui->frame_no].cryst_lim[j] = 0.0; drvui->frames[drvui->frame_no].cryst_lim[j + 3] = 1.0; } NvertM = 1; nvert = 0; onvert = 0; build_box_contents (); ip = (int *) realloc (drvui->orig_atom_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } else { o_vert_nm = fp; } radi = (float *) malloc (NvertM * sizeof (float)); if (!radi) { Error_Box("Unable to allocate memory for volume test"); fclose (tdf); return; } fprintf (tdf, "%10d\n", NvertM - 1); for (j = 0; j < natom; ++j) { /* loop through atoms */ onvert = nvert; if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; radius = drvui->atoms[j].radius; find_all_in_box (j); for (k = onvert; k < nvert; k++) { radi[k] = radius; fprintf (tdf, "%4d %11.5f %11.5f %11.5f %s 0.00 0 0\n", k + 1, s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2], drvui->atoms[j].atom_l); } } fclose (tdf); Progress_Window (0, NULL, 10.0f); // glPointSize(3); // glColor3f (0, 200, 0); // glBegin(GL_POINTS); sfrac = 0; stotal = 0.; srand (iseed); int ntotal = 0; for (i = 0; i < nvert; i++) { rad = rprobe + radi[i]; ncount = 0; for (j = 0; j < nsample; j++) { //samples phi = (float) (rand () / RAND_MAX * 2.0 * M_PI); costheta = (float) (1. - rand () / RAND_MAX * 2.0); theta = acosf (costheta); xpoint = (float) (sin (theta) * cos (phi)); ypoint = (float) (sin (theta) * sin (phi)); zpoint = costheta; xpoint *= rad; ypoint *= rad; zpoint *= rad; xpoint += (s_vert[3 * i] + cxmax / 2.f); ypoint += (s_vert[3 * i + 1] + cymax / 2.f); zpoint += (s_vert[3 * i + 2] + czmax / 2.f); // apply periodic boundary conditions if (xpoint < 0.) xpoint += cxmax; if (xpoint >= cxmax) xpoint -= cxmax; if (ypoint < 0.) ypoint += cymax; if (ypoint >= cymax) ypoint -= cymax; if (zpoint < 0.) zpoint += czmax; if (zpoint >= czmax) zpoint -= czmax; deny = 0; for (k = 0; k < nvert; k++) { if (i == k) continue; dx = xpoint - (s_vert[3 * k] + cxmax / 2.f); dx -= cxmax * rint (2. * dx / cxmax); dy = ypoint - (s_vert[3 * k + 1] + cymax / 2.f); dy -= cymax * rint (2. * dy / cymax); dz = zpoint - (s_vert[3 * k + 2] + czmax / 2.f); dz -= czmax * rint (2. * dz / czmax); dist2 = dx * dx + dy * dy + dz * dz; if (sqrt (dist2) < 0.999 * (radi[k] + rprobe)) { deny = 1; break; } } if (deny == 0) { // glVertex3f(xpoint-cxmax/2.f,ypoint-cymax/2.f,zpoint-czmax/2.f); ntotal++; if (doPOV) { fprintf (drvui->fpoutp, " sphere{<%8.5f, %8.5f, %8.5f>, %8.5f\n", xpoint - cxmax / 2., ypoint - cymax / 2., zpoint - czmax / 2., rprobe); fprintf (drvui->fpoutp, " texture{pigment{color %s }} }\n", drvui->voidcolor); } ncount++; } } // for j samples on this atom sfrac = (float) ncount / (float) nsample; sjreal = (float) (4.0 * M_PI * rad * rad * sfrac); stotal += sjreal; Progress_Window (0, NULL, (float) i / (float) nvert * 100.0f); } // for i atoms in cell vol = (float) (drvui->b_mat[0][0] * (drvui->b_mat[1][1] * drvui->b_mat[2][2] - drvui->b_mat[1][2] * drvui->b_mat[2][1]) - drvui->b_mat[0][1] * (drvui->b_mat[1][0] * drvui->b_mat[2][2] - drvui->b_mat[1][2] * drvui->b_mat[2][0]) + drvui->b_mat[0][2] * (drvui->b_mat[1][0] * drvui->b_mat[2][1] - drvui->b_mat[1][1] * drvui->b_mat[2][0])); float stotalreduced = stotal / vol * 1.E4f; if (drvui->voiddata1) free (drvui->voiddata1); if (drvui->voiddata2) free (drvui->voiddata2); drvui->voiddata1 = (char *) malloc (255 * sizeof (char)); drvui->voiddata2 = (char *) malloc (255 * sizeof (char)); sprintf (drvui->voiddata1, " accessible surface area (A^2): %5.2f\n", stotal); sprintf (drvui->voiddata2, " accessible surface area per volume: %5.2f\n", stotalreduced); fprintf (drvui->flout, "%s", drvui->voiddata1); fprintf (drvui->flout, "%s", drvui->voiddata2); // glEnd(); free (radi); Progress_Window (-2, NULL, 100.0f); } //*************** void calculate_msms (void) { int j, k; int onvert; float radius; float saved_boxlim[3]; float saved_crystlim[6]; char msmsfile[256]; char msmslog[256]; char cmd[512]; char pr[10]; float sesvol, sesa; float *fp; int *ip; FILE *tdf; int saved_nvert = NvertM; strcpy (msmsfile, drvui->Cur_Root); strcat (msmsfile, ".xyzrn"); strcpy (msmslog, drvui->Cur_Root); strcat (msmslog, ".msmslog"); Progress_Window (-1, "Running MSMS...", 100.0f); Fl::flush (); ip = (int *) realloc (drvui->orig_atom_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (4 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, (12 * NvertM) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } nvert = 0; /* clear the vertex list */ Progress_Window (0, NULL, 10.0f); for (j = 0; j < 3; j++) { saved_boxlim[j] = boxlim[j]; saved_crystlim[j] = drvui->frames[drvui->frame_no].cryst_lim[j]; saved_crystlim[j + 3] = drvui->frames[drvui->frame_no].cryst_lim[j + 3]; drvui->frames[drvui->frame_no].cryst_lim[j] = 0.0f; drvui->frames[drvui->frame_no].cryst_lim[j + 3] = 1.0f; } NvertM = 1; build_box_contents (); ip = (int *) realloc (drvui->orig_atom_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *) realloc (o_vert, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *) realloc (o_vert_nm, 6 * (NvertM + 20) * sizeof (float)); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } onvert = 0; tdf = fopen (msmsfile, "w"); for (j = 0; j < natom; ++j) { /* loop through atoms */ onvert = nvert; if (drvui->atoms[j].atom_fn != drvui->frame_no) continue; radius = drvui->atoms[j].radius; find_all_in_box (j); for (k = onvert; k < nvert; k++) { fprintf (tdf, "%11.5f %11.5f %11.5f %5.3f 1 %s\n", s_vert[3 * k], s_vert[3 * k + 1], s_vert[3 * k + 2], radius, drvui->atoms[j].atom_l); } } fclose (tdf); Progress_Window (0, NULL, 20.0f); nvert = 0; for (j = 0; j < 3; j++) { boxlim[j]=saved_boxlim[j]; drvui->frames[drvui->frame_no].cryst_lim[j] = saved_crystlim[j]; drvui->frames[drvui->frame_no].cryst_lim[j + 3] = saved_crystlim[j + 3]; } ip = (int *) realloc (drvui->orig_atom_no, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * saved_nvert) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *)realloc (o_vert, (6 * (saved_nvert+20) * sizeof (float))); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *)realloc (o_vert_nm, (6 * (saved_nvert+20) * sizeof (float))); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } NvertM = 1; build_box_contents (); ip = (int *) realloc (drvui->orig_atom_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { drvui->orig_atom_no = ip; } ip = (int *) realloc (vert_sym_no, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_no = ip; } ip = (int *) realloc (vert_sym_nos, (2 * NvertM) * sizeof (int)); if (!ip) { Error_Box("Unable to allocate memory for volume test"); return; } else { vert_sym_nos = ip; } fp = (float *)realloc (o_vert, (6 * (NvertM+20) * sizeof (float))); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert = fp; } fp = (float *)realloc (o_vert_nm, (6 * (NvertM+20) * sizeof (float))); if (!fp) { Error_Box("Unable to allocate memory for volume test"); return; } else { o_vert_nm = fp; } sprintf (pr, "%5.3f", drvui->probesize); #ifdef WIN32 strcpy (cmd, "\"\""); // build the command string strcat (cmd, drvui->MSMS_Path); // for Windows strcat (cmd, "\""); strcat (cmd, " "); #else strcpy (cmd, drvui->MSMS_Path); // build command string strcat (cmd, " "); // for Linux #endif strcat (cmd, "-probe_radius "); strcat (cmd, pr); strcat (cmd, " -if "); strcat (cmd, msmsfile); strcat (cmd, " -of "); strcat (cmd, drvui->Cur_Root); strcat (cmd, " >"); strcat (cmd, msmslog); #ifdef WIN32 strcat (cmd, "\"\""); #endif if (system (cmd) != 0) { // call the MSMS program Error_Box ("An error occurred running the MSMS program." "\nThe most probable cause is that the path is not correct." "\nCheck settings."); Progress_Window (-2, NULL, 100.0f); } else { Progress_Window (0, NULL, 90.0f); tdf = fopen (msmslog, "r"); while (!feof (tdf)) { if (fgets (cmd, 200, tdf) == NULL) break; if (!strncmp (cmd, "NUMERICAL VOL", 13)) { fgets (cmd, 200, tdf); fgets (cmd, 200, tdf); sscanf (cmd, "%*d %*f %f %f", &sesvol, &sesa); break; } } if (drvui->voiddata1) free (drvui->voiddata1); drvui->voiddata1 = (char *) malloc (255 * sizeof (char)); sprintf (drvui->voiddata1, "Calculated SES volume %5.2f, SES area %5.2f\n", sesvol, sesa); Progress_Window (-2, NULL, 100.0f); drvui->voidflag = -2; } } void generate_msms (void) { char msmsvert[256]; char msmsface[256]; char line[100]; int numverts; int numfaces; float *tvert; float *tnorm; int *tname; int i, j, k; int i1, i2, i3; FILE *msmsfile; float glr, glg, glb; char vcolor[40]; char atname[5]; int byatom; byatom = 0; strcpy (vcolor, drvui->voidcolor); if (strstr (vcolor,"byatom")) { byatom = 1; } else { Transform_VRML_Color (vcolor); (void) sscanf (vcolor, "%f %f %f", &glr, &glg, &glb); glColor3f (glr, glg, glb); } strcpy (msmsvert, drvui->Cur_Root); strcat (msmsvert, ".vert"); strcpy (msmsface, drvui->Cur_Root); strcat (msmsface, ".face"); msmsfile = fopen (msmsvert, "r"); if (!msmsfile) { Error_Box ("MSMS output (vertex file) not found"); return; } (void) fgets (line, 100, msmsfile); (void) fgets (line, 100, msmsfile); (void) fgets (line, 100, msmsfile); sscanf (line, "%d", &numverts); numverts += 1; tvert = (float *) malloc (3 * numverts * sizeof (float)); if (!tvert) { Error_Box("Unable to allocate memory for volume test"); fclose (msmsfile); return; } tnorm = (float *) malloc (3 * numverts * sizeof (float)); if (!tnorm) { Error_Box("Unable to allocate memory for volume test"); free (tvert); fclose (msmsfile); return; } tname = (int *) malloc (numverts * sizeof(int)); if (!tname) { Error_Box("Unable to allocate memory for volume test"); free (tvert); free (tnorm); fclose (msmsfile); return; } j = 3; for (i = 0; i < numverts; i++) { if (!fgets (line, 100, msmsfile)) { numverts=i; break; } sscanf (line, "%f %f %f %f %f %f %*d %*d %*d %s\n", &tvert[j], &tvert[j + 1], &tvert[j + 2], &tnorm[j], &tnorm[j + 1], &tnorm[j + 2],atname); while(strlen(atname)<4)strcat(atname," "); for (k=1;knsphere;k++) { if (check_atom_name (atname, drvui->spheres[k].sphere_l)) { tname[i+1]=k; break; } } j += 3; } fclose (msmsfile); msmsfile = fopen (msmsface, "r"); if (!msmsfile) { Error_Box ("MSMS output (face file) not found"); free (tnorm); free (tvert); free (tname); return; } (void) fgets (line, 100, msmsfile); (void) fgets (line, 100, msmsfile); (void) fgets (line, 100, msmsfile); sscanf (line, "%d", &numfaces); // glShadeModel(GL_SMOOTH); glBegin (GL_TRIANGLES); if (byatom == 0) { for (i = 0; i < numfaces; i++) { fgets (line, 100, msmsfile); sscanf (line, "%d %d %d\n", &i1, &i2, &i3); glNormal3f (tnorm[3 * i1], tnorm[3 * i1 + 1], tnorm[3 * i1 + 2]); glVertex3f (tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); glNormal3f (tnorm[3 * i2], tnorm[3 * i2 + 1], tnorm[3 * i2 + 2]); glVertex3f (tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); glNormal3f (tnorm[3 * i3], tnorm[3 * i3 + 1], tnorm[3 * i3 + 2]); glVertex3f (tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s}\n", vcolor); fprintf (drvui->fpoutv, " }\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,-1]\n solid FALSE\n convex" " TRUE\n creaseAngle 1.57075\n }\n }\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,-1] }\n}\n"); } } if (doPOV) { fprintf (drvui->fpoutp, "smooth_triangle {\n"); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tnorm[3 * i1], tnorm[3 * i1 + 1], tnorm[3 * i1 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tnorm[3 * i2], tnorm[3 * i2 + 1], tnorm[3 * i2 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>\n texture{pigment{color %s}}\n }\n", tnorm[3 * i3], tnorm[3 * i3 + 1], tnorm[3 * i3 + 2], drvui->voidcolor); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--\n", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--cycle),", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); fprintf (drvui->fpouta, "rgb(%.2f, %.2f, %.2f));\n", glr, glg, glb); } } } else { float r[3], g[3], b[3]; if (doPOV) { for (k=0;knsphere;k++) fprintf(drvui->fpoutp,"#declare T%d=texture{ pigment {color %s}}\n", k,drvui->spheres[k].sphere_col); fprintf (drvui->fpoutp, "mesh {\n"); } for (i = 0; i < numfaces; i++) { fgets (line, 100, msmsfile); sscanf (line, "%d %d %d\n", &i1, &i2, &i3); k=tname[i1]; strcpy (vcolor, drvui->spheres[k].sphere_col); Transform_VRML_Color(vcolor); (void) sscanf (vcolor, "%f %f %f", &r[0], &g[0], &b[0]); glColor3f (r[0], g[0], b[0]); glNormal3f (tnorm[3 * i1], tnorm[3 * i1 + 1], tnorm[3 * i1 + 2]); glVertex3f (tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); k=tname[i2]; strcpy (vcolor, drvui->spheres[k].sphere_col); Transform_VRML_Color(vcolor); (void) sscanf (vcolor, "%f %f %f", &r[1], &g[1], &g[1]); glColor3f (r[1], g[1], b[1]); glNormal3f (tnorm[3 * i2], tnorm[3 * i2 + 1], tnorm[3 * i2 + 2]); glVertex3f (tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); k=tname[i3]; strcpy (vcolor, drvui->spheres[k].sphere_col); Transform_VRML_Color(vcolor); (void) sscanf (vcolor, "%f %f %f", &r[2], &g[2], &b[2]); glColor3f (r[2], g[2], b[2]); glNormal3f (tnorm[3 * i3], tnorm[3 * i3 + 1], tnorm[3 * i3 + 2]); glVertex3f (tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); if (doVrml) { if (!Vrml2) { fprintf (drvui->fpoutv, " Separator {\n"); fprintf (drvui->fpoutv, " Material { diffuseColor %s }\n", vcolor); fprintf (drvui->fpoutv, "Coordinate3 { point [\n"); } else { fprintf (drvui->fpoutv, " Shape {\n"); fprintf (drvui->fpoutv, " appearance Appearance {\n"); fprintf (drvui->fpoutv, " material Material {diffuseColor %s}\n", vcolor); fprintf (drvui->fpoutv, " }\n geometry IndexedFaceSet { coord Coordinate{ point [\n"); } fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f,\n", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpoutv, " %5.3f %5.3f %5.3f]\n", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); if (Vrml2) { fprintf (drvui->fpoutv, " }\n coordIndex [ 0,1,2,-1]\n solid FALSE\n convex" " TRUE\n creaseAngle 1.57075\n }\n }\n"); } else { fprintf (drvui->fpoutv, "}\n IndexedFaceSet { coordIndex [0,1,2,-1] }\n}\n"); } } if (doPOV) { fprintf (drvui->fpoutp, "smooth_triangle {\n"); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tnorm[3 * i1], tnorm[3 * i1 + 1], tnorm[3 * i1 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tnorm[3 * i2], tnorm[3 * i2 + 1], tnorm[3 * i2 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f> , ", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); fprintf (drvui->fpoutp, "<%8.5f, %8.5f, %8.5f>\n texture_list {T%d T%d T%d}\n }\n", tnorm[3 * i3],tnorm[3 * i3 + 1], tnorm[3 * i3 + 2], tname[i1],tname[i2],tname[i3]); } if (doAsy) { fprintf (drvui->fpouta, "draw(pic, surface( (%8.5f, %8.5f, %8.5f)--", tvert[3 * i1], tvert[3 * i1 + 1], tvert[3 * i1 + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--", tvert[3 * i2], tvert[3 * i2 + 1], tvert[3 * i2 + 2]); fprintf (drvui->fpouta, "(%8.5f, %8.5f, %8.5f)--cycle),\n", tvert[3 * i3], tvert[3 * i3 + 1], tvert[3 * i3 + 2]); fprintf (drvui->fpouta, "new pen[] {rgb(%.2f, %.2f, %.2f),rgb(%.2f,%.2f,%.2f),", r[0], g[0], b[0], r[1], g[1], b[1]); fprintf (drvui->fpouta, "rgb(%.2f,%.2f,%.2f)});\n", r[2], g[2], b[2]); } } if (doPOV) fprintf(drvui->fpoutp," }\n"); //close the mesh object } fclose (msmsfile); glEnd (); // glShadeModel(GL_FLAT); free (tvert); free (tnorm); free (tname); return; } DRAWxtl/source/DRAWxtl55/drawxtl.h0000644000076400001440000001551111533572031016340 0ustar fingerusers// $Id: drawxtl.h 1084 2010-11-17 22:58:30Z martin $ // #ifndef DRAWxtl_h #define DRAWxtl_h #define MAX_VERTS 20000 #define VERSION "V5.5" #define RAD 57.2957795 /* Conversion from radians to degrees */ #ifndef PI #define PI 3.1415926 #endif #ifndef M_PI #define M_PI 3.14159265358979323846 #endif #define O_OPT 1 #define B_OPT 2 #define P_OPT 4 #define V_OPT 8 #define M_OPT 16 #define L_OPT 32 #define IDI_ICON1 101 #define BUFSIZE 512 #include #include static inline void * zalloc (size_t size) { void *ret = malloc (size); if (ret) memset (ret, 0, size); return ret; } struct MAP_INFO { int info_valid; char title[82]; float lat_con[6]; float rhomx; float rhomn; int map_int[3]; float xlim[2]; float ylim[2]; float zlim[2]; float x4lim[2]; float x5lim[2]; float x6lim[2]; int map_type; int res; /* points per A for calc maps */ }; struct arrow_struct { int arrow_fn; /* frame number for this arrow */ char col_arrow[40]; /* the color of this one */ float arrow_length; /* the length of this arrow */ float arrow_diam; /* and its diameter */ float mag_xp[3]; /* position of arrow in real-space cell */ float mag_xc[3]; /* components of arrow wrt XYZ */ }; struct cone_struct { int cone_fn; // frame number for the cone commands char cone_l1[5]; // label for atom end of cone int numlonepairs; // number of lone pairs to draw at atom float cone_height; // height of cone float cone_min; // cone tip radius float cone_max; // cone base radius char col_cone[40]; // color and properties of cones for POV }; struct plane_struct { int plane_fn; // frame number for plane commands char plane_col[40]; // plane colors for POV char plane_l[5]; // plane center label float plane_size; // size of plane coordination }; struct poly_struct { int poly_fn; // frame number for polyhedra commands char poly_l[5]; // polyhedral center label char poly_t[5]; // polyhedral vertex label float poly_size; // size of polyhedron float poly_min; // lower limit for shell-like polyhedron char poly_col[40]; // polyhedron colors for POV float poly_rad_edge; // individual edge radius for polyhedron char poly_col_edge[40]; // color of individual poly edges for POV }; struct edge_struct { char name[5]; char color[40]; float radius; }; struct bplane_struct { char bplane_t[10][5]; // atom labels in plane list int bplane_n[10]; // atom numbers in plane list int nbatoms; // number of items in list float bplane_d1; // width of plane segment to draw float bplane_d2; // second dimension char bplane_col[40]; // color }; struct bond_struct { int bond_fn; // frame number for bond commands char bond_l1[5]; // label for one end of bond char bond_l2[5]; // label for other end float bond_size; // bond diameter float bond_min; // minimum bond distance float bond_max; // maximum bond distance char col_bond[40]; // color and properties of bonds for POV int bond_style; // solid bond or dash }; struct sphere_struct { int sphere_fn; // frame number for sphere commands char sphere_l[5]; // sphere label int sphere_n; // atom number - -1 for old behavior float sphere_size; // sphere size char sphere_col[40]; // sphere colors }; struct label_struct { int label_fn; // frame number float label_x[3]; // position of textual labels char label_label[64]; // label text }; struct map_struct { int FourierContourSolid; float FourierContourLevel; // Level for 3d, initial level for 2d float FourierContourStep; // Height between contours for 2d float FourierContourTop; // Upper level for 2d char FourierContourColor[40]; char FourierBackColor[40]; }; struct frame_struct // allocate at max_frame { float clip_lim[6]; /* limits of clip box in cell coords */ float cryst_lim[6]; /* limits of view box in cell coords */ float map_lim[9]; int map_lim_set; int slice; float mapslice[3]; float mapnorm[3]; float planeeq[4]; char molecule_atom_name[5]; int molecule_atom_no; float molecule_distance; }; struct atom_struct // allocate at max_atom { float atom_xyz[3]; // atomic coordinates char atom_l[5]; // atom labels int atom_n; // input atom number int atom_fn; // frame number for atom int sv_atom_n; // saved input atom number int atom_ismod; // flag for modulated position int occ_ismod; // flag for modulated occupancy float occupancy; // average occupancy float min_occ; // minimum occupancy required for drawing the atom float saved_xyz[3]; // storage to save the atom position int TF_status; // Temperature factor status (-1 no Uij, 0 sphere, 1 ellipsoid) float radius; // vdW Radius for solvent calculations etc. }; struct ellips_struct // allocate at max_el { char ellips_col[40]; // ellipsoid colors for POV float ellips_EV[3][3]; // Eigenvectors float ellips_RMS[3]; // RMS amplitudes char ellips_l[5]; // label for anisotropic atom int ellips_n; // atom number int save_el_number; // save original atom number int ell_type; // form of ellipsoid input float ellips[6]; // thermal ellipsoid coefficients int ellips_ismod; // flag for modulated Uij }; struct mod_gbl_struct // allocate at max_modulation { int vector_mult[3]; // coefficients ijk for modvector = i*cell_vec_1 + j*cell_vec_2 .. float modvector[3]; // atom Fourier modulation vectors }; struct mod_x_struct // allocate at max_atom * max_modulation { float atom_mod_sawtooth[5]; // amplitudes and interval for sawtooth modulation int ellips_modpar_atom; // atom number for this item float atom_occpar[2]; // cosine and sine multiplier of occ fourier series int atom_occpar_atom; // atom number for atom_occpar int atom_occpar_id; // axis number (0-2) for atom_occpar float atom_occ_crenel[2]; // crenel lower and upper limit for occupancy }; struct mod_3x_struct // allocate at 3 * max_atom * max_modulation { float atom_modpar[2]; // cosine and sine multiplier for an item int atom_modpar_atom; // atom number for atom_modpar int atom_modpar_axis; // axis number (0-2) for atom_modpar int atom_modpar_id; // entry in vector_mult for this term (1 - no_mod_vectors) }; struct mod_3t_struct // allocate at 3 * max_el * max_modulation { float ellips_modpar[2]; // wave vector id, cosine and sine multip int ellips_modpar_id; // entry for this term (1 - no_mod_vectors) int ellips_modpar_term; // identity of this term (1-6); }; struct atprop_struct // atomic properties { int atprop_fn; // frame number char atprop_l[5]; // label int atprop_n; // atom number - -1 for old behavior float radius; // van der waals size }; #endif DRAWxtl/source/DRAWxtl55/DRAWxtl_proto.h0000644000076400001440000002732211516334070017366 0ustar fingerusers// $Id: DRAWxtl_proto.h 1107 2011-01-19 23:53:52Z martin $ // // DRAWxtl_proto.h - routine prototypes for for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // #ifndef DRAWxtl_proto_h #define DRAWxtl_proto_h void About_Help_cb (void); void Add_Frame_Main (void); void add_to_list (float *xp, int no, int nos); void add_vert (float vert[3], int no, int check, int modulate, int nos); void add_vert_nc (float *vert); void analyze_bonds (void); double AngleInRange (double angle); void Arrow_Frame_Combo_cb (Fl_Widget * a, void *b); void Automation_Edit_cb(void); void Automation_Go_cb(void); void Automation_Abort_cb(void); void Automation_Close_cb(void); void axeqb (double a1[3][3], double x[3], double b[3]); void Bond_Combo_cb (Fl_Widget * a, void *b); void Bond_Frame_Combo_cb (Fl_Widget * a, void *b); void Blank_Strip (char input[]); void Browse_Map_File_cb (void); void build_box_contents (void); void build_poly_list (int numb_list, int polyno, int l0, int l1, float *); void Calc_Rot (float v1[3], float v2[3]); void Check_Box_cb (void); int check_atom_name (char *, char *); void check_dynamic_storage (void); int check_vert_alloc (int number, int alloc_ok); void Clean_Up_Files (void); void Clear_Last_Omit_cb (Fl_Button *, void *); void Color_Help_cb (void); void Configure_cb (void); void Configure_Close_cb (void); void Configure_Save_cb (void); void Configure_Misc_cb (void); void Configure_Misc_Save_cb (void); void Configure_Misc_Close_cb (void); void Configure_MSMS_cb (void); void Configure_MSMS_loc_cb (void); void Configure_Close_MSMS_cb (void); void Configure_Save_MSMS_cb (void); void ConfigurePOV_cb (void); void ConfigurePOVOptions_cb (void); void ConfigureMencoder_cb (void); void ConfigureFFmpeg_cb (void); static inline void Convert_Cart_Cryst(float bmat_inv[3][3], float inp[3], float oup[3], float origin[3]) { int i, j; for (i = 0; i < 3; i++) { oup[i] = origin[i]; for (j = 0; j < 3; j++) oup[i] += bmat_inv[i][j] * inp[j]; } } static inline void Convert_Cryst_Cart(double b_mat[3][3], float inp[3], float oup[3], float origin[3]) { int i, j; for (i = 0; i < 3; i++) { oup[i] = 0.0f; for (j = 0; j < 3; j++) oup[i] += (float)b_mat[i][j] * (inp[j] - origin[j]); } } void convert_ellipsoid (void); float convert_pos (char *); void Conv_Sym_Mat (void); void Destroy_Open_Windows (void); float determinant (double rot[3][3]); void display_cursor_text (void); float dist (int j, int k); void do_drawing (void); float dot0_3d (float x0, float y0, float z0, float x1, float y1, float z1, float x2, float y2, float z2); void draw_cell (int docell); void draw_GL_triple (void); void draw_cursor (void); void Dump_View_cb (void); void Edit_Arrow_cb (void); void Edit_Arrow_Close_cb (class Fl_Button *, void *); void Edit_Arrow_Save_cb (Fl_Button *, int *save); void Edit_Bond_cb (void); void Edit_Bond_Close_cb (void); void Edit_Bond_Save_cb (Fl_Button *, int *save); void Edit_Changed_cb (int, int nInserted, int nDeleted, int, const char *, void *v); void Edit_Ellipsoid_cb (void); void Edit_Ellipsoid_Save_cb (Fl_Button *, int *save); void Edit_LonePair_cb (void); void Edit_Lone_Pair_Close_cb (void); void Edit_Lone_Pair_Save_cb (Fl_Button *, int *save); void Edit_Maps_cb (void); void Edit_Maps_Close_cb (void); void Edit_Maps_Save_cb (Fl_Button *, int *save); void Edit_Slice_cb (void); void Edit_Slice_Close_cb (void); void Edit_Slice_Save_cb (Fl_Button *, int *save); void Edit_Surfaces_cb (void); void Edit_Surfaces_Close_cb (void); void Edit_Surfaces_Save_cb (Fl_Button *, int *save); void Surface_Frame_Combo_cb (Fl_Widget * a, void *b); void Edit_Modparms_cb (void); void Edit_Modparms_Close_cb (void); void Edit_Modparms_Save_cb (Fl_Button *, int *save); void Edit_Parmeters_cb (void); void Edit_Parmeters_Close_cb (Fl_Button *, void *); void Edit_Parmeters_Save_cb (Fl_Button *, int *tosave); void Edit_Polyhedra_cb (void); void Edit_Polyhedra_Close_cb (void); void Edit_Polyhedra_Save_cb (Fl_Button *, int *save); void Edit_Slab_cb (void); void Edit_Slab_Close_cb (void); void Edit_Slab_Save_cb (Fl_Button *, int *save); void Edit_Spheres_cb (void); void Edit_Spheres_Close_cb (void); void Edit_Spheres_Save_cb (Fl_Button *, int *save); void Edit_STR_cb (Fl_Menu_ *, void *arg); void Edit_STR_Close_cb (void); void Edit_STR_Save_cb (Fl_Button *, int *action); int eigen (float *biso, float beta[6], float valu[3], float vect[3][3]); int end_flip (int); float end_flip_real (float); void Error_Box (const char *message); void Error_Box_cb (Fl_Widget * w, void *d); void Exit_cb (void); void expand_atom (int natom); int fillcube (uchar * cube, FILE * mapin); void findsys (void); void find_all_in_box (int i); int find_atom (void); void find_lattice_type (void); int find_proj_atom (int, int); void generate_arrows (void); void generate_bonds (void); void generate_cones (void); void Generate_Drawing (int); void generate_ellipsoids (void); void generate_gl_texts (void); void generate_planes (void); void generate_poly (void); void generate_slab (void); void generate_spheres (void); void generate_texts (void); void generate_triple (void); void generate_lsq_planes (void); void generate_aimsurf (void); void generate_voids (void); void getsym (char *text, int num, int kk); void get_atom_id (void); void get_input (int Quick); int get_next_token (char *p, int max_len, FILE * fpin); int Get_Unique_Atoms (char atoms[100][5], int Frame_No); void get_label (char input[], char *c1, char *c2, char *c3, char *c4, int strip); void Graphics_Help_cb (void); void ImportDataFile_cb (Fl_Widget *, void *); void import_cif (char *, int, int, int *, int); void import_discus (char *, int, int, int); void import_fdat (char *, int, int, int); void import_gsas (char *, int, int, int); void import_pcr (char *, int, int, int); void import_schakal (char *, int, int, int); void import_shelx (char *, int, int, int); void import_wien (char *, int, int, int); void import_exc (char *, int, int, int); void Include_Cutouts_cb (void); void init_dynamic_storage (); void Init_DRAWxtl (void); void Input_Help_cb (void); float InterpolateMap (float x, float y, float z); void label_cell (void); void Load_Bond_Data (const char *atom, char table[20480]); void Load_Color_Combo (Flu_Combo_List * ot); void LoadConfig (bool full_load); void Locate_Triple (void); void Lone_Pair_Combo_cb (Fl_Widget * a, void *b); void LonePair_Frame_Combo_cb (Fl_Widget * a, void *b); int LookupMap (int ix, int iy, int iz); void make_bmat (int sys, float lat_con[6], double b_mat[3][3], float ginv[3][3], float rec_lat_con[6]); void Main_Frame_Combo_cb (Fl_Widget *, void *); void Maps_Frame_Combo_cb (Fl_Widget *, void *); void Map_Info_cb (void); void MapType_cb (void); float matinv (float a[3][3]); void matmul (float a[3][3], float b[3][3], float c[3][3]); void Max_Min_cb (void); int Maximize_rho (int); void Modify_Arrow_cb (Fl_Widget * a, void *b); void Modify_Bonds_cb (Fl_Widget * a, void *b); void Modify_Bonds_Distance_cb (Fl_Widget * a, void *b); void Modify_LonePair_cb (Fl_Widget * a, void *b); void Modify_Maps_cb (Fl_Widget * a, void *b); void Modify_AimSurfaces_cb (Fl_Widget * a, void *b); void Modify_Surfaces_cb (Fl_Widget * a, void *b); void Modify_Polyhedra_cb (Fl_Widget * a, void *b); void Modify_Polyhedra_Distance_cb (Fl_Widget * a, void *b); void Modify_Spheres_cb (Fl_Widget * a, void *b); void Modify_Occ_cb (Fl_Widget * a, void *b); void Occ_Combo_cb (Fl_Widget * a, void *b); void New_Occ_Add_cb (class Fl_Widget *, int *action); void New_Occ_Input_cb (class Fl_Widget *, void *); void Modify_Surfaces_cb (Fl_Widget * a, void *b); void modulate_parameters (float vert[3], double *occ, int sym_no, int atom_no); int modulate_uij (float vert[3], int ellips_no, int atom_no, int sym_no, float uij[6]); void move_cursor (int axis, float inc_amt); void update_cursor_window (void); //void moveto_atom (int, int, int, int); int pick_label (int, int, int, int); void New_Arrow_Add_cb (class Fl_Widget *, int *action); void New_Arrow_Input_cb (class Fl_Widget *, void *); void New_Bond_Add_cb (class Fl_Widget *, int *action); void New_Bond_Input_cb (class Fl_Widget *, void *); void New_Ellipsoid_Input_cb (class Fl_Widget *, void *); void New_Map_Add_cb (class Fl_Widget *, int *action); void New_Map_Input_cb (Fl_Widget *, void *); void New_AimSurf_Add_cb (class Fl_Widget *, int *action); void New_AimSurf_Input_cb (Fl_Widget *, void *); void AimSurf_Combo_cb (Fl_Widget * a, void *b); void Surf_Combo_cb (Fl_Widget * a, void *b); void New_Radius_Add_cb (class Fl_Widget *, int *action); void New_Surf_Input_cb (Fl_Widget *, void *); void New_Polyhedra_Add_cb (class Fl_Widget *, int *action); void New_Lone_Pair_Add_cb (class Fl_Widget *, int *action); void New_Polyhedra_Input_cb (class Fl_Widget *, void *); void New_Sphere_Add_cb (class Fl_Widget *, int *action); void New_Sphere_Input_cb (class Fl_Widget *, void *); void next_focus (void); int not_in_slab (float x, float y, float z); void Offset_cb (void); void Output_Spheres (float *radii, int i); float P_to_C (float prob); int pick_box (int x, int y, int w, int h); void plot_vrml_poly (int polyno); void Polyhedra_Combo_cb (Fl_Widget * a, void *b); void Polyhedra_Frame_Combo_cb (Fl_Widget * a, void *b); void print_sym (void); void process_hits (int hits, GLuint buffer[]); void Process_Inp (int i); void Progress_Window (int, const char *, float); void push_cylinder (float df[3], float at[3], float radius, char *color); void read_aim (char *infile, int Quick); void read_dn6 (char *infile, int Quick); void read_exc (char *infile, int Quick); void read_xsf (char *infile, int Quick); void read_fcf (char *infile, int Quick); void read_flp (char *infile, int Quick); void read_grd (char *infile, int Quick); void read_inp (int Quick); void read_m80 (char *infile, int Quick); void read_m81 (char *infile, int Quick); void read_stf (char *infile, int Quick); void read_w2k (char *infile, int Quick); void read_vasp (char *infile, int Quick); void Restore_Working_Copy (void); void Rotation_cb (void); void Save_Current_cb (void); void Save_Working_Copy (void); void SelectDataFile_cb (void); void set_tf_status (void); void show_slab (void); void show_slab_ovl (void); void skip_blocks (int i, FILE * in); void Slice_Frame_Combo_cb (Fl_Widget *, void *); void Spacegroup_Help_cb (void); void Sphere_Combo_cb (Fl_Widget * a, void *b); void Sphere_Frame_Combo_cb (Fl_Widget * a, void *b); void start_picking (int x, int y, int w, int h); void sub_add_vert (float *vert, int no_cell); void sub_add_vert_nc (float *vert, int no_cell); void symop (char *input); void Token_Strip (char string[], int no); void Transform_POV_Color (char *); void Transform_VRML_Color (char *); void trim_string (char string[], int len); void Update_Objects (int Frame_No, FILE * out); int update_box (int hits, GLuint buffer[]); void Update_Cursor_List (int); void Update_Str (int overwrite); int Unique_Atom (void); void View_Console_cb (void); void View_Cursor_cb (void); void Cursor_Reset_Combo_cb (Fl_Widget * , void *); void View_File_cb (void); void View_Help_Close_cb (Fl_Window *, int *); void View_Listing_cb (void); void View_Listing_Close_cb (Fl_Window *, int *arg); void View_POV_cb (void); int vec_dif (int n1, float v1[3], int n2, float v2[3], int n3, float v3[3], float v[3]); void WriteConfig (void); void Write_Map_cb (void); QUAT XYZ_Rot_to_Q (double Xrot, double Yrot, double Zrot); void calculate_voids (void); void calc_simplevoids (void); void calculate_sas (void); void calculate_msms (void); void generate_msms (void); void generate_simplevoids (void); void dump_gif (void); void Add_mapslice (int); #endif DRAWxtl/source/DRAWxtl55/DRAWxtlViewClass.h0000644000076400001440000000047211241072504017755 0ustar fingerusers// $Id: DRAWxtlViewClass.h 900 2009-08-13 20:00:45Z larry $ // #ifndef DRAWxtlViewClass_h #define DRAWxtlViewClass_h class Draw_Fl_Input:public Fl_Input { public: Draw_Fl_Input (int x, int y, int w, int h, const char *l = 0): Fl_Input (x, y, w, h, l) { } private: int handle (int e); }; #endif DRAWxtl/source/DRAWxtl55/DRAWxtlViewUI.cxx0000644000076400001440000005367511471000675017622 0ustar fingerusers// $Id: DRAWxtlViewUI.cxx 1083 2010-11-17 16:21:56Z larry $ // // DRAWxtl V5.5 main window description // initial version generated by Fast Light User Interface Designer (fluid) version 1.0104 // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // routines contained within this file: // // DRAWxtlViewUI::DRAWxtlViewUI - the constructor // Draw_Fl_Input::handle - the keyboard handler for this derived class // #include "DRAWxtlViewUI.h" extern DRAWxtlViewUI *drvui; void Main_Frame_Combo_cb (Fl_Widget *, void *); static const char *Origin_X_ttp = { "Fractional coordinate (x) of center of drawing." }; static const char *Origin_Y_ttp = { "Fractional coordinate (y) of center of drawing." }; static const char *Origin_Z_ttp = { "Fractional coordinate (z) of center of drawing." }; static const char *X_Min_ttp = { "Fractional coordinate of minimum value of x\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *Y_Min_ttp = { "Fractional coordinate of minimum value of y\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *Z_Min_ttp = { "Fractional coordinate of minimum value of z\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *X_Max_ttp = { "Fractional coordinate of maximum value of x\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *Y_Max_ttp = { "Fractional coordinate of maximum value of y\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *Z_Max_ttp = { "Fractional coordinate of maximum value of z\n" "(See 'pack' command in Help/Input File Commands)" }; static const char *X_Min_Clip_ttp = { "Fractional coordinate of minimum clip value of x\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *Y_Min_Clip_ttp = { "Fractional coordinate of minimum clip value of y\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *Z_Min_Clip_ttp = { "Fractional coordinate of minimum clip value of z\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *X_Max_Clip_ttp = { "Fractional coordinate of maximum clip value of x\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *Y_Max_Clip_ttp = { "Fractional coordinate of maximum clip value of y\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *Z_Max_Clip_ttp = { "Fractional coordinate of maximum clip value of z\n" "(See 'clip' command in Help/Input File Commands)\n" "Inactive unless 'Use Bond Clipping' is checked." }; static const char *Str_Name_ttp = { "File name of current structure file\n" "Use 'Select Data File' menu item under 'File' to change." }; static const char *Orthographic_ttp = { "If set, an orthographic view is generated." }; static const char *Bond_Clipping_ttp = { "Set to generate 'half' bonds at edge of drawing." }; static const char *Generate_VRML1_ttp = { "Set for VRML1 output (not VRML97)." }; // // Remember to update the menuitem number in all deactivate() calls for View->POV in // CrystalView.cxx and Edit1.cxx when you insert a menu item before the POV entry below ! // Fl_Menu_Item DRAWxtlViewUI::drawxtl_menu[] = { {"File", 0, 0, 0, FL_SUBMENU, 0, 0, 14, 56}, {" Select Data File", 0, (Fl_Callback *) SelectDataFile_cb, 0, 0, 0, 0, 14, 56}, {" Import External Format ", 0, 0, 0, FL_SUBMENU, 0, 0, 14, 56}, {" Import CIF File", 0, (Fl_Callback *) ImportDataFile_cb, 0, 0, 0, 0, 14, 56}, {" Import FDAT File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 1, 0, 0, 0, 14, 56}, {" Import GSAS File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 2, 0, 0, 0, 14, 56}, {" Import Schakal File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 3, 0, 0, 0, 14, 56}, {" Import Shelx File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 4, 0, 0, 0, 14, 56}, {" Import WIEN2k File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 5, 0, 0, 0, 14, 56}, {" Import DISCUS File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 6, 0, 0, 0, 14, 56}, {" Import FULLPROF File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 7, 0, 0, 0, 14, 56}, {" Import Exciting File", 0, (Fl_Callback *) ImportDataFile_cb, (void *) 8, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {" Save Current", 0, (Fl_Callback *) Save_Current_cb, 0, 0, 0, 0, 14, 56}, {" Save Image as Postscript", 0, (Fl_Callback *) Dump_View_cb, 0, 0, 0, 0, 14, 56}, {" Save Image as GIF", 0, (Fl_Callback *) dump_gif, 0, 0, 0, 0, 14, 56}, {" Configure", 0, 0, 0, FL_SUBMENU | FL_MENU_DIVIDER, 0, 0, 14, 56}, {" POV", 0, (Fl_Callback *) Configure_cb, 0, 0, 0, 0, 14, 56}, {" MSMS", 0, (Fl_Callback *) Configure_MSMS_cb, 0, 0, 0, 0, 14, 56}, {" Misc.", 0, (Fl_Callback *) Configure_Misc_cb, 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {" Exit", 0, (Fl_Callback *) Exit_cb, 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {"Edit", 0, 0, 0, FL_SUBMENU, 0, 0, 14, 56}, {" Edit Parameters", 0, (Fl_Callback *) Edit_Parmeters_cb, 0, 0, 0, 0, 14, 56}, {" Edit Spheres", 0, (Fl_Callback *) Edit_Spheres_cb, 0, 0, 0, 0, 14, 56}, {" Edit Bonds", 0, (Fl_Callback *) Edit_Bond_cb, 0, 0, 0, 0, 14, 56}, {" Edit Ellipsoids", 0, (Fl_Callback *) Edit_Ellipsoid_cb, 0, 0, 0, 0, 14, 56}, {" Edit Polyhedra/Planes", 0, (Fl_Callback *) Edit_Polyhedra_cb, 0, 0, 0, 0, 14, 56}, {" Edit Arrows", 0, (Fl_Callback *) Edit_Arrow_cb, 0, 0, 0, 0, 14, 56}, {" Edit Lone-Pair Cones", 0, (Fl_Callback *) Edit_LonePair_cb, 0, 0, 0, 0, 14, 56}, {" Edit Slab Parameters", 0, (Fl_Callback *) Edit_Slab_cb, 0, 0, 0, 0, 14, 56}, {" Edit Map Parameters", 0, (Fl_Callback *) Edit_Maps_cb, 0, 0, 0, 0, 14, 56}, {" Edit Surface Parameters", 0, (Fl_Callback *) Edit_Surfaces_cb, 0, 0, 0, 0, 14, 56}, {" Edit Modulation Parameters", 0, (Fl_Callback *) Edit_Modparms_cb, 0, FL_MENU_DIVIDER, 0, 0, 14, 56}, {" Edit STR File (Original Version)", 0, (Fl_Callback *) Edit_STR_cb, (void *) 1, 0, 0, 0, 14, 56}, {" Edit STR File (Working Version)", 0, (Fl_Callback *) Edit_STR_cb, 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {"View", 0, 0, 0, FL_SUBMENU, 0, 0, 14, 56}, {" POV", 0, (Fl_Callback *) View_POV_cb, 0, 0, 0, 0, 14, 56}, {" Listing", 0, (Fl_Callback *) View_Listing_cb, 0, 0, 0, 0, 14, 56}, {" Console", 0, (Fl_Callback *) View_Console_cb, 0, 0, 0, 0, 14, 56}, {" Geometry", 0, (Fl_Callback *) View_Cursor_cb, 0, 0, 0, 0, 14, 56}, {" File", 0, (Fl_Callback *) View_File_cb, 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {"Help", 0, 0, 0, FL_SUBMENU, 0, 0, 14, 56}, {" Input File Commands", 0, (Fl_Callback *) Input_Help_cb, 0, 0, 0, 0, 14, 56}, {" Color Name/RGB Table", 0, (Fl_Callback *) Color_Help_cb, 0, 0, 0, 0, 14, 56}, {" Graphics Help", 0, (Fl_Callback *) Graphics_Help_cb, 0, 0, 0, 0, 14, 56}, {" Spacegroup Help", 0, (Fl_Callback *) Spacegroup_Help_cb, 0, FL_MENU_DIVIDER, 0, 0, 14, 56}, {" About DRAWxtl", 0, (Fl_Callback *) About_Help_cb, 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0} }; Fl_Group *Menu_Group; CrystalView *crystal2; Fl_Group *Cursor_Group; Fl_Group *Left_Panel_Group; volatile int w_width = 855; volatile int w_height = 660; int y_start = 30; int w_st_x = 150; int w_st_y = 20; static int scaled_x (int x) { return min (x, (x * w_width) / 855); } static int scaled_y (int y) { return (y * w_height) / 660; } DRAWxtlViewUI::DRAWxtlViewUI () { int y; int y_step = 25; if (Fl::w () == 800) { // adjust screen parameters for 800 x 600 w_width = 790; w_height = 530; w_st_x = 0; y_step = 20; } else if (Fl::w () == 640) { // adjust for 640 x 480 w_width = 630; w_height = 420; w_st_x = 0; y_step = 18; } DRAWxtl_Window *o = mainWindow = new DRAWxtl_Window (w_st_x, w_st_y, w_width, w_height, " DRAWxtl V5.5"); o->begin (); o->box (FL_UP_BOX); o->selection_color ((Fl_Color) 128); o->labelfont (1); o->labelsize (49); o->labelcolor (FL_RED); o->callback ((Fl_Callback *) Exit_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_CHANGED); o->size_range (160, 100, Fl::w (), Fl::h ()); Fl_Group *g = Menu_Group = new Fl_Group (0, 0, w_width, 25); g->begin (); Fl_Box *b = new Fl_Box (0, 0, w_width, 25); Fl_Menu_Bar *om = new Fl_Menu_Bar (0, 0, w_width - 50, 25); om->menu (drawxtl_menu); Fl_Button *on = new Fl_Button (w_width - 50, 0, 50, 25, "Exit"); on->callback ((Fl_Callback *) Exit_cb); g->resizable (b); g->end (); Left_Panel_Group = new Fl_Group (0, scaled_y (25), scaled_x (275), w_height - scaled_y (25)); Fl_Text_Display *op = mainLabel = new Fl_Text_Display (0, scaled_y (60), scaled_x (275), 0, "DRAWxtl V5.5"); op->box (FL_NO_BOX); op->color ((Fl_Color) 1); op->selection_color ((Fl_Color) 1); op->labelfont (1); op->labelsize (scaled_y (20)); op->labelcolor ((Fl_Color) 1); op->textcolor (1); y = y_start; { Fl_Check_Button *o = Show_Vector_Triple = new Fl_Check_Button (scaled_x (20), scaled_y (y) + 25, scaled_x (25), scaled_y (25), "Show Vector Triple"); o->down_box (FL_DOWN_BOX); o->callback ((Fl_Callback *) Check_Box_cb); } y += y_step - 5; { Fl_Check_Button *o = Orthographic_View = new Fl_Check_Button (scaled_x (20), scaled_y (y) + 25, scaled_x (30), scaled_y (25), "Non-Perspective View"); o->down_box (FL_DOWN_BOX); o->tooltip (Orthographic_ttp); o->callback ((Fl_Callback *) Check_Box_cb); } y += y_step - 5; { Fl_Check_Button *o = Generate_VRML1 = new Fl_Check_Button (scaled_x (20), scaled_y (y) + 25, scaled_x (25), scaled_y (25), "Generate VRML1"); o->down_box (FL_DOWN_BOX); o->tooltip (Generate_VRML1_ttp); o->callback ((Fl_Callback *) Check_Box_cb); } y += y_step - 5; { Fl_Check_Button *o = Use_Clipping = new Fl_Check_Button (scaled_x (20), scaled_y (y) + 25, scaled_x (25), scaled_y (25), "Use Bond Clipping"); o->down_box (FL_DOWN_BOX); o->tooltip (Bond_Clipping_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } Origin1_Msg = new Fl_Output (scaled_x (20), scaled_y (y) + 40, scaled_x (250), scaled_y (20)); Origin1_Msg->value ("Special space group - see Help/Spacegroup"); Origin1_Msg->textsize (scaled_y (12)); Origin1_Msg->textcolor (FL_RED); Origin1_Msg->box (FL_NO_BOX); Origin1_Msg->hide (); { Flu_Combo_List *o = Frame_No = new Flu_Combo_List (scaled_x (180), scaled_y (y + 5), scaled_x (70), scaled_y (20), "Frame No."); o->align (FL_ALIGN_TOP); o->hide (); o->callback (Main_Frame_Combo_cb); } y += y_step + 10; { Flu_Spinner *o = X_Min = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Xmin"); o->type (1); o->minimum (-10); o->maximum (1); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (X_Min_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = X_Max = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Xmax"); o->type (1); o->minimum (-1); o->maximum (10); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (X_Max_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } y += y_step + 20; { Flu_Spinner *o = X_Min_clip = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Xmin"); o->type (1); o->minimum (-10); o->maximum (4); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (X_Min_Clip_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = X_Max_clip = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Xmax"); o->type (1); o->minimum (-4); o->maximum (10); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->callback ((Fl_Callback *) Max_Min_cb); o->tooltip (X_Max_Clip_ttp); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); } y += y_step + 20; { Flu_Spinner *o = Y_Min = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Ymin"); o->type (1); o->minimum (-10); o->maximum (1); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Y_Min_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = Y_Max = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Ymax"); o->type (1); o->minimum (-1); o->maximum (10); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Y_Max_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } y += y_step + 20; { Flu_Spinner *o = Y_Min_clip = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Ymin"); o->type (1); o->minimum (-10); o->maximum (4); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->tooltip (Y_Min_Clip_ttp); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = Y_Max_clip = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Ymax"); o->type (1); o->minimum (-10); o->maximum (4); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Y_Max_Clip_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } y += y_step + 20; { Flu_Spinner *o = Z_Min = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Zmin"); o->type (1); o->minimum (-10); o->maximum (1); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Z_Min_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = Z_Max = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Zmax"); o->type (1); o->minimum (-1); o->maximum (10); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Z_Max_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } y += y_step + 20; { Flu_Spinner *o = Z_Min_clip = new Flu_Spinner (scaled_x (20), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Zmin"); o->type (1); o->minimum (-10); o->maximum (4); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Z_Min_Clip_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } { Flu_Spinner *o = Z_Max_clip = new Flu_Spinner (scaled_x (150), scaled_y (y) + 25, scaled_x (100), scaled_y (25), "Clip Zmax"); o->type (1); o->minimum (-4); o->maximum (10); o->step (0.05); o->align (FL_ALIGN_BOTTOM); o->deactivate (); o->valuecolor (FL_WHITE, FL_SELECTION_COLOR); o->tooltip (Z_Max_Clip_ttp); o->callback ((Fl_Callback *) Max_Min_cb); } y += y_step + 20; { Draw_Fl_Input *o = Origin_X = new Draw_Fl_Input (scaled_x (20), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "Origin X"); o->callback ((Fl_Callback *) Offset_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_CHANGED); o->tooltip (Origin_X_ttp); } { Draw_Fl_Input *o = Origin_Y = new Draw_Fl_Input (scaled_x (100), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "Origin Y"); o->callback ((Fl_Callback *) Offset_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_CHANGED); o->tooltip (Origin_Y_ttp); } { Draw_Fl_Input *o = Origin_Z = new Draw_Fl_Input (scaled_x (185), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "Origin Z"); o->callback ((Fl_Callback *) Offset_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_CHANGED); o->tooltip (Origin_Z_ttp); } y += y_step + 20; { Draw_Fl_Input *o = X_Rot = new Draw_Fl_Input (scaled_x (20), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "X-Rot"); o->callback ((Fl_Callback *) Rotation_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_ENTER_KEY); } { Draw_Fl_Input *o = Y_Rot = new Draw_Fl_Input (scaled_x (100), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "Y-Rot"); o->callback ((Fl_Callback *) Rotation_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_ENTER_KEY); } { Draw_Fl_Input *o = Z_Rot = new Draw_Fl_Input (scaled_x (185), scaled_y (y) + 25, scaled_x (60), scaled_y (25), "Z-Rot"); o->callback ((Fl_Callback *) Rotation_cb); o->align (FL_ALIGN_BOTTOM); o->when (FL_WHEN_ENTER_KEY); } y += y_step + 20; { Fl_Output *o = CurFile = new Fl_Output (scaled_x (20), scaled_y (y) + 25, scaled_x (225), scaled_y (25), "Current Structure File"); o->align (FL_ALIGN_BOTTOM); o->color (FL_BACKGROUND_COLOR); o->box (FL_THIN_DOWN_BOX); o->tooltip (Str_Name_ttp); } y += y_step + 20; { Fl_Output *o = CurDir = new Fl_Output (scaled_x (20), scaled_y (y) + 25, scaled_x (225), scaled_y (40), "Current Directory"); o->color (FL_BACKGROUND_COLOR); o->box (FL_THIN_DOWN_BOX); o->align (FL_ALIGN_BOTTOM); } Left_Panel_Group->end (); { CrystalView *o = crystal = crystal2 = new CrystalView (scaled_x (275), 25, w_width - 275, w_height - 65, "label"); o->box (FL_NO_BOX); o->color (FL_BACKGROUND_COLOR); o->selection_color (FL_BACKGROUND_COLOR); o->labeltype (FL_NORMAL_LABEL); o->labelfont (0); o->labelsize (14); o->labelcolor (FL_BLACK); o->end (); } o->resizable (crystal); Cursor_Group = new Fl_Group (scaled_x (275), w_height - 55, w_width - 275, 35); { Fl_Multiline_Output *p = Cursor_pos = new Fl_Multiline_Output (scaled_x (275), w_height - 35, w_width - 275, 45); p->textsize (13); p->color (FL_BACKGROUND_COLOR); p->box (FL_THIN_DOWN_BOX); p->align (FL_ALIGN_CENTER | FL_ALIGN_INSIDE); p->when (FL_WHEN_RELEASE); } Cursor_Group->box (FL_NO_BOX); Cursor_Group->resizable (crystal); Cursor_Group->end (); o->end (); } int Draw_Fl_Input::handle (int e) { if (e == FL_KEYDOWN) { if (Fl::event_key () == FL_Tab) { next_focus (); return 1; } } return Fl_Input::handle (e); } void DRAWxtl_Window::resize (int X, int Y, int W, int H) { /* resize the various parts of the layout as the main window is resized by dragging * a corner, or by pressing the "maximize" button in the upper right-hand corner. * The left-most panel of widgets is never made wider than the 275 pixels that it * had before resizing was implemented. FLTK does not resize widget labels; therefore * each of them has to be resized individually. This works OK, but we get discrete * jumps in the size rather than a smooth transition. */ int lp_w; int text_h; int ctext_h; int label_h; /* calculate width for the left panel group, which is in the * range from 0 to 275 */ lp_w = (int) (275. * ((float) DRAWxtl_Window::w () / 855.)); Fl_Double_Window::resize (X, Y, W, H); Menu_Group->resize (0, 0, DRAWxtl_Window::w (), 25); crystal2->resize (lp_w, 25, DRAWxtl_Window::w () - lp_w, DRAWxtl_Window::h () - 60); Cursor_Group->resize (lp_w, DRAWxtl_Window::h () - 55, DRAWxtl_Window::w () - lp_w, 35); drvui->Cursor_pos->resize (lp_w, DRAWxtl_Window::h () - 35, DRAWxtl_Window::w () - lp_w, 35); Left_Panel_Group->resize (0, 25, lp_w, DRAWxtl_Window::h () - 25); text_h = min (14, (14 * DRAWxtl_Window::h ()) / 660); ctext_h = min (13, (13 * DRAWxtl_Window::h ()) / 660); label_h = min (20, (20 * DRAWxtl_Window::h ()) / 660); drvui->mainLabel->labelsize (label_h); drvui->X_Max->labelsize (text_h); drvui->Y_Max->labelsize (text_h); drvui->Z_Max->labelsize (text_h); drvui->X_Min->labelsize (text_h); drvui->Y_Min->labelsize (text_h); drvui->Z_Min->labelsize (text_h); drvui->X_Max_clip->labelsize (text_h); drvui->Y_Max_clip->labelsize (text_h); drvui->Z_Max_clip->labelsize (text_h); drvui->X_Min_clip->labelsize (text_h); drvui->Y_Min_clip->labelsize (text_h); drvui->Z_Min_clip->labelsize (text_h); drvui->X_Rot->labelsize (text_h); drvui->Y_Rot->labelsize (text_h); drvui->Z_Rot->labelsize (text_h); drvui->X_Max->valuesize (text_h); drvui->Y_Max->valuesize (text_h); drvui->Z_Max->valuesize (text_h); drvui->X_Min->valuesize (text_h); drvui->Y_Min->valuesize (text_h); drvui->Z_Min->valuesize (text_h); drvui->X_Max_clip->valuesize (text_h); drvui->Y_Max_clip->valuesize (text_h); drvui->Z_Max_clip->valuesize (text_h); drvui->X_Min_clip->valuesize (text_h); drvui->Y_Min_clip->valuesize (text_h); drvui->Z_Min_clip->valuesize (text_h); drvui->X_Rot->textsize (text_h); drvui->Y_Rot->textsize (text_h); drvui->Z_Rot->textsize (text_h); drvui->Origin_X->labelsize (text_h); drvui->Origin_Y->labelsize (text_h); drvui->Origin_Z->labelsize (text_h); drvui->Origin_X->textsize (text_h); drvui->Origin_Y->textsize (text_h); drvui->Origin_Z->textsize (text_h); drvui->Orthographic_View->labelsize (text_h); drvui->Show_Vector_Triple->labelsize (text_h); drvui->Use_Clipping->labelsize (text_h); drvui->Generate_VRML1->labelsize (text_h); drvui->Frame_No->labelsize (text_h); drvui->CurFile->labelsize (text_h); drvui->CurFile->textsize (text_h); drvui->CurDir->labelsize (text_h); drvui->CurDir->textsize (text_h); drvui->Cursor_pos->textsize (ctext_h); w_width = crystal2->w(); w_height = crystal2->h(); } DRAWxtl/source/DRAWxtl55/DRAWxtlViewUI.h0000644000076400001440000003221111476445211017232 0ustar fingerusers// $Id: DRAWxtlViewUI.h 1090 2010-11-30 22:43:30Z martin $ // // DRAWxtl V5.5 main window header // initial version generated by Fast Light User Interface Designer (fluid) version 1.0104 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // #ifndef DRAWxtlViewUI_h #define DRAWxtlViewUI_h #include #include #include #include #include #include #include #include #include #include #include #include #include "drawxtl.h" #include "CrystalView.h" #include "Draw_Fl_Input.h" #include "DRAWxtl_proto.h" enum { LIST1 = 1 << 0, LIST2 = 1 << 1, LIST3 = 1 << 2, HELP = 1 << 3, HELP1 = 1 << 4, TEXTWIN = 1 << 5, SPHERE = 1 << 6, ELLIPSOID = 1 << 7, LONEPAIR = 1 << 8, TEXT1 = 1 << 9 }; class DRAWxtl_Window:public Fl_Double_Window { public: void resize (int X, int Y, int W, int H); DRAWxtl_Window (int x, int y, int w, int h, const char *l = 0): Fl_Double_Window (x, y, w, h, l) { }; void draw (void) { Fl_Window::draw (); }; }; class DRAWxtlViewUI { public: void show (int, char **); void draw (void); DRAWxtlViewUI (); // constructor // pointers to widgets DRAWxtl_Window *mainWindow; Fl_Text_Display *mainLabel; Fl_Multiline_Output *Cursor_pos; Fl_Browser *Cursor_posW; Fl_Choice *Cursor_reset; Fl_Output *CurDirBuf; Fl_Output *CurStrBuf; Fl_Text_Buffer *CutoutColorBuf; Fl_Check_Button *Use_Clipping; Flu_Spinner *X_Min; Flu_Spinner *Y_Min; Flu_Spinner *Z_Min; Flu_Spinner *X_Max; Flu_Spinner *Y_Max; Flu_Spinner *Z_Max; Flu_Spinner *X_Min_clip; Flu_Spinner *Y_Min_clip; Flu_Spinner *Z_Min_clip; Flu_Spinner *X_Max_clip; Flu_Spinner *Y_Max_clip; Flu_Spinner *Z_Max_clip; Draw_Fl_Input *Origin_X; Draw_Fl_Input *Origin_Y; Draw_Fl_Input *Origin_Z; Draw_Fl_Input *X_Rot; Draw_Fl_Input *Y_Rot; Draw_Fl_Input *Z_Rot; Fl_Output *CurFile; Fl_Output *CurDir; Fl_Check_Button *Generate_VRML1; Fl_Output *Origin1_Msg; Fl_Check_Button *Orthographic_View; Fl_Check_Button *Show_Vector_Triple; static Fl_Menu_Item drawxtl_menu[]; Flu_Combo_List *Frame_No; CrystalView *crystal; // variables used in drawing GLuint crystalDL; int destroy; // window destructor flag variable char col_cell[40]; /* color and properties of framebars */ int Str_File_Changed; // set true (==1) if contents of str file changed float X_Boxlim; // X box limit read from command line float Y_Boxlim; // Y box limit read from command line float Z_Boxlim; // Z box limit read from command line float X_Origin; // X origin read from command line float Y_Origin; // Y origin read from command line float Z_Origin; // Z origin read from command line float lookat_v1[3], lookat_v2[3]; // "lookat" vectors " float label_scale; // relative scaling of text labels int noshadow; // if true, no shadows in POV float ambient; // POV lighting options float diffuse; // float specular; // float roughness; // int automation; // TRUE if automation in progress char *automate_name; // pointer to current name int Stereo; // TRUE for stereo views int cross_eyed; // TRUE for "cross-eyed" viewing float stereo_base; // separation wanted float Trans[3]; // translation of virtual trackball #if !defined (WIN32) && !defined (__APPLE__) Pixmap icon; // icon used only for Linux/Unix #endif // symmetry variables #define MXSYM 192 char spg[3][4]; // space group code int ss[MXSYM][3][3]; // rotation operators for symmetry float rss[MXSYM][3][3]; // unitary rotation operators for symmetry float rssC[MXSYM][3][3]; // crystallographic rotation operators for symmetry float lat_pos[4][3]; // coordinates of lattice points float ts[MXSYM][3]; // translation operators int sym_op_no[MXSYM]; // saved symmetry operation number int sym_op_signed[MXSYM]; // saved symmetry operation number, signed float cell_xyz[MXSYM][3]; // storage for generated equiv. positions int sys; // crystal system indicator int nbr; // Bravais lattice indicator int acentric; // true if non-centric space group int ng; // number of rotation operations to specify group int nlat; // number of lattice positions float xyzoff[3]; // offset between origin and center of symmetry int xyzoff_read; // true if xyzoff line read int origin1_flag; // true if space group has alternate origin setting float origin_offset[3]; // offset vector between settings // lattice constant variables float lat_con[6]; // lattice constants float rec_lat_con[6]; // reciprocal lengths and cosines of angles double b_mat[3][3]; // metric tensor float ginv[3][3]; // direct space metric tensor // lattice parameters of cutout box float slab_con[6]; // lattice constants float slab_off[3]; // offset float slab_rot[3]; // rotation angles // variables for atom lists int verts_alloc; // number of vertices allocated struct atom_struct *atoms; // pointer where atom data is stored int atom_alloc; // number of atoms allocated int *atom_no; // master list atom and symmetry number int *atom_so; // atom symmetry number including inversion flag int *orig_atom_no; // saved atom number // atom list variables for modulated structures struct mod_gbl_struct *modulate_gbl; // pointer to gloabal modulation parameters struct mod_x_struct *modulate_x; // pointer to X modulation parameters struct mod_3x_struct *modulate_3x; // pointer to 3X modulation parameters struct mod_3t_struct *modulate_3t; // pointer to TF modulation int mod_gbl_alloc; // number of global modulations allocated int mod_x_alloc; // number of X modulations allocated int mod_3x_alloc; // number of 3X modulations allocated int mod_3t_alloc; // number of 3T modulations allocated int modulated; // flag for modulated or conventional/average structure int no_mod_vectors; // number of atom_site_fourier_wave_vectors int no_site_displace; // number of atom_site_displace_fourier terms int no_site_U_terms; // number of atom_site_U_fourier_terms int no_site_occ; // number of atom_site_occ_fourier terms int no_cell_vec; // number of cell_wave_vectors float cell_vec[3][3]; // cell_wave_vectors int no_subsys; // number of subsystems float subsys_ref_volume; // reference reciprocal volume float subsys_vol[10]; // reciprocal volume for each of the subsystems float subsys_fact[10][3][3]; // place to save relationship between main and subsystem cells float phaseshift[3]; // modulation phase offset t for each modulation float *vert_occ; // occupancy at individual sites (for radius scaling) float ts_m[MXSYM][3]; // translational component of superspace symmetry int ss_m[MXSYM][3][3]; // rotational component of superspace symmetry // cone parameters int ncone; // number of different types of lonepair cones int ncone_alloc; // number of lonepairs currently allocated struct cone_struct *cones; // place to allocate cone space // magnetic arrow parameters int nmag; // number of magnetic moments int nmag_alloc; // number of moments currently allocated float mag_matrix[3][3]; // transformation between magnetic and nuclear cell struct arrow_struct *arrows; // place to allocate arrow space // polyhedra parameters int npoly; // number of different types of polyhedra int npoly_alloc; // number of polyhedra that have been allocated float polylimit; // should be close to zero to allow only regular polygonal faces struct poly_struct *polyhedra; // place to allocate polyhedra space char col_edge[40]; // default color for edge float rad_edge; // default radius for edge int nedges; // number of different edge settings int nedge_alloc; // number of edge parameter sets currently allocated struct edge_struct *polyedges; // plane parameters int nplane; // number of different types of planes int nplane_alloc; // number of planes allocated struct plane_struct *planes; // place to allocate space for planes // bond parameters int nbond; // number of different types of bonds int nbond_alloc; // number of bond types allocated struct bond_struct *bonds; // pointer to bond storage float Bond_Mult; // Multiplier for Bond Size float BndMult; // Bond multiplier initialization float mol_d; // intramolecular distance for molecular and polyhedral completion // sphere parameters int nsphere; // number of different types of spheres int nsphere_alloc; // number allocated struct sphere_struct *spheres; // pointer to sphere allocation float Sphere_Mult; // Multiplier for Sphere Size float SpMult; // initialization for Sphere_Mult // background parameters char col_bg[40]; // Background color in POV file float glback[3]; // Background RGB values for openGL // ellipsoid parameters int auto_ellipse; // true if ellipsoids should be automatically generated struct ellips_struct *ellips; // pointer to where ellipsoid data are stored int ellips_alloc; // number of ellipsoids allocated float Phong_Value; // reflectivity value for Phong highlighting float Phong_Size; // Phong highlighting size char Cutout_color[40]; // color of cutout section char Ellipaxis_color[40]; /* color of principal axes */ int n_ellips; // no. of aniso. atoms in asymmetric unit int do_ellipsoids; // non-zero if ellipsoids to be drawn int El_Cutout; // True if ellipsoids to have an octant removed float Ellipsoid_Prob; /* Fraction of electron dens enclosed by ellipsoid */ float Ellipsoid_Scale; /* Scaling needed to get probability */ float Ellipaxis_width; /* linewidth of principal axes */ // text label parameters int nlabel; // number of textual labels int nlabel_alloc; // amount of space allocated struct label_struct *labels; // pointer to label storage float saved_x_label[2][4][3]; // place to save coordinates of each type of label int labels_inited; // set to true when labels initialized int triple[4]; // label numbers of the parts of the triple vector int autolabel; // set to true when import adds atom labels // least squares plane parameters int nbplane; // number of least squares planes int nbplane_alloc; // number of least-squares planes allocated struct bplane_struct *bplanes; // pointer to allocated storage // miscellaneous variables double Old_Xrot; // Used to determine if str file changed double Old_Yrot; // Used to determine if str file changed double Old_Zrot; // Used to determine if str file changed float cur_step; // Graphics cursor step size int cur_reset; // char *table; // used to store miscellaneous character data char *msgbuffer ; // used to accumulate warning messages // Fourier Map parameters int numOfFourierContours; int num_Fourier_alloc; // number allocated struct map_struct *fourier; // pointer to dynamic Fourier storage bool Fourier2d; // true if 2d Fourier int Slice; // >0 if 2d slice through 3d set float mapslice[3]; // coordinates of a point in the slice plane float mapnorm[3]; // normal of the 2d slice plane float mapplane[4]; // parameters of plane equation // Bader Surface parameters #define MAX_SURF 5 int nsurf; char surfatom[MAX_SURF][5]; char surfcolor[MAX_SURF][40]; char surffile[MAX_SURF][255]; int surfnum[MAX_SURF]; int surftype[MAX_SURF]; int ntet[MAX_SURF]; int nphi[MAX_SURF]; float *surfx[MAX_SURF]; float *surfy[MAX_SURF]; float *surfz[MAX_SURF]; // atomic property parameters int natprop; // number of different types of property definitions int natprop_alloc; // number allocated struct atprop_struct *atprops; // pointer to allocation // void or solvent accessible surface parameters char ***voidmap; int voidgrid[3]; float probesize; char voidcolor[40]; signed char voidflag; char *voiddata1; char *voiddata2; // frame variables int frame_no; // number of frame being processed int max_frame; // maximum number of frames used int frame_alloc; // number of frames allocated struct frame_struct *frames; // pointer to frame data // file variables FILE *fpin, *flout; FILE *fpoutv; FILE *fpoutp; FILE *fpouta; FILE *fcns; char Cur_Console[1024]; // file strings char Cur_Dir[1024]; char Cur_File[1024]; char Cur_Temp[1024]; char Cur_Listing[1024]; char Cur_Root[1024]; char DRAWxtl_Path[1024]; char EditName[1024]; char FileViewName[1024]; char POV_Include[1024]; char POV_Options[1024]; char POV_Path[1024]; char MSMS_Path[1024]; char Mencoder_Path[1024]; char FFmpeg_Path[1024]; char DefaultFinish[1024]; char VRML_Path[1024]; char LoadOnStartup[128]; char ProgramPath[1024]; }; #endif DRAWxtl/source/DRAWxtl55/DRAWxtl.xpm0000644000076400001440000000315311234413332016510 0ustar fingerusers/* XPM */ static char *drawxtl_xpm[] = { (char*)"32 32 6 1", (char*)" c None", (char*)"! c white", (char*)"# c #C0C0C0", (char*)"$ c #808080", (char*)"% c #FF0000", (char*)"& c #800000", (char*)"!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!", (char*)"!!!!!!!####$%$!!!!!!!!!!!!!!!!!!", (char*)"!!!!!$%%%%%%%#!!!!!!!!!##$%%%%$!", (char*)"!!!!#&%%%%%%%#!!!!!!!!$%%%%%%%#!", (char*)"!!!!&%%%%%%%%!!!!!!!!$&%%%%%%%#!", (char*)"!!!$&%%%%%%%%!!!!!!!#&&%%%%%%%#!", (char*)"!!#&&%%%%%%%%#######&&%%%%%%%%!!", (char*)"!!$&%%%%%%%%$!!!!!!&&&%%%%%%%%!!", (char*)"!!$&%%%%%%%%$###!!!&&%%%%%%%%%!!", (char*)"!!&&%%%%%&&$!!!!!!#&&%%%%%%%&#!!", (char*)"!#&%%%&&&&&!!!!!!!#%&%%%%&&&#!!!", (char*)"!#%%&&&&&&$%%%$##!$%%%&&&&&#!!!!", (char*)"!$%%%&&&&##%%%%%%%%%%%%&&&#!!!!!", (char*)"!$$$$##!#!#&%%%%%%%%&&&$$#!!!!!!", (char*)"!!!!!!#!#!!&%%%%%%%%#!!#!#!!!!!!", (char*)"!!!!!!#!#!!&%%%%%%%%#!!#!#!!!!!!", (char*)"!!!!!!#!#!!$&%%%%%%%$!!#!#!!!!!!", (char*)"!!!!!!#!#!!$&%%%%%%%%!!#!#!!!!!!", (char*)"!!!!!!#!#!!$&&%%%%%%%!!#!#!!!!!!", (char*)"!!!!!!##$%%%%&&&%%%%%!!#!###$%$!", (char*)"!!!!!&%%%%%%%&&&&&%%%!!&%%%%%%$!", (char*)"!!!!$&%%%%%%%#!!#$$&%#&%%%%%%%#!", (char*)"!!!$&%%%%%%%%!!!!!!!#&&%%%%%%%#!", (char*)"!!#&&%%%%%%%%!!!!!!#&&%%%%%%%%#!", (char*)"!!$&&%%%%%%%%######&&&%%%%%%%%!!", (char*)"!!&&%%%%%%%%$!!!!!!&&&%%%%%%%%!!", (char*)"!!&&%%%%%%%%#!!!!##&&%%%%%%%%%!!", (char*)"!#&&%%%%%&&#!!!!!!#&&%%%%%%&&#!!", (char*)"!$%%%&&&&&#!!!!!!!$%&%%%&&&$!!!!", (char*)"!$%%%&&&&#!!!!!!!!$%&%&&&&#!!!!!", (char*)"!%%$$##!!!!!!!!!!!%%%&&$#!!!!!!!", (char*)"!!!!!!!!!!!!!!!!!!$##!!!!!!!!!!!"}; Pixmap shapemask; // needed by XpmCreatePixmapFromData DRAWxtl/source/DRAWxtl55/Edit1.cxx0000644000076400001440000034543111535545176016217 0ustar fingerusers// $Id: Edit1.cxx 1125 2011-03-09 00:23:18Z larry $ // // Edit1.cxx - routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes the majority of the edit screens for the GUI // // routines contained within this file: // // Add_Frame_Main - add frame widget to main screen // Automation_Abort_cb - callback routine to abort automation // Automation_Edit_cb - Main window for automation of modulated structures // Automation_Go_cb - callback for starting automation // Bond_Combo_cb - updates bond distance table when atom in combo box is changed // Bond_Frame_Combo_cb - callback routine entered when frame combo box changed // Check_Box_cb - processes main page check boxes (not clipflag) // Configure_cb - callback routine to load configuration screen // Configure_Close_cb - callback routine to cancel configuration file // Configure_Save_cb - callback routine to save configuration file // Configure_MSMS_cb - callback routine to create MSMS path entry window // Configure_MSMS_loc_cb - browser window for MSMS path // Configure_Close_MSMS_cb - callback to close MSMS configuration window without saving // Configure_Save_MSMS_cb - callback to close the MSMS configuration window // ConfigurePOV_cb - callback to select path of POV executable // ConfigurePOVOptions_cb - callback to select options for POV // Edit_Arrow_cb - callback routine to create Arrow Edit screen // Edit_Arrow_Close_cb - callback routine to dismiss Arrow Edit screen // Edit_Arrow_Save_cb - callback to save (or apply) Arrow Edit changes // Edit_Bond_cb - callback routine to load the bond editing screen // Edit_Bond_Close_cb - callback routine entered when the 'Cancel' Button is pressed // Edit_Bond_Save_cb - callback routine entered when the 'Save' Button is pressed // Edit_Ellipsoid_cb - callback routine to load ellipsoid edit screen // Edit_Ellipsoid_Close_cb - callback routine from cancel button on ellipsoids screen // Edit_Ellipsoid_Save_cb - callback routine from save button on ellipsoid screen // Edit_LonePair_cb - callback routine to load lone-pair edit screen // Edit_Lone_Pair_Close_cb - callback routine called when the 'Cancel' Button is pressed // Edit_Lone_Pair_Save_cb - callback routine called when the 'Save' Button is pressed // Edit_Parmeters_Close_cb - callback from cancel button on Edit Parameter Screen // Browse_Map_File_cb - callback to select a fourier map file // Edit_Maps_cb - callback routine to load map parameter edit screen // Edit_Maps_Close_cb - callback from 'Cancel' button // Edit_Maps_Save_cb - callback from 'Save' or 'Apply' button // Edit_Parmeters_cb - callback routine for edit parameters screen // Edit_Parmeters_Save_cb - callback from save or apply button on Edit Parameter Screen // Edit_Polyhedra_cb - callback routine to load polyhedral edit screen // Load_Color_Combo - load color combo list widget // Edit_Modparms_Close_cb - callback from 'Cancel' button on modulation screen // Edit_Modparms_Change_cb - callback for immediate feedback from the modulation t spinners // Edit_Modparms_Save_cb - callback from 'Save' or 'Apply' button on modulation screen // Edit_Modparms_cb - callback routine to load modulation parameters screen // Edit_Slice_cb - callback routine to load map slice screen // Edit_Slice_Close_cb - callback routine to close map slice screen // Edit_Slice_Save_cb - callback routine to save map slice screen parameters // Modify_Occ_cb - callback entered when a line in the occupancy threshold list is selected // Occ_Combo_cb - callback associated with the atom list combo on the modulation screen // New_Occ_Input_cb - callback triggered by changes to the occupancy entry fields // New_Occ_Add_cb - callback entered when Add button for occupancy thresholds is pressed // Slice_Frame_Combo_cb - callback routine entered when the frame number combo on Edit Slice screen is changed #include "drawxtl.h" #include "DRAWxtlViewUI.h" #include "EditView.h" #include "Ellipsoids.h" #include "draw_ext.h" #ifdef WIN32 #include #else #include #define _chdir chdir #endif #include #include "DRAWxtl_proto.h" static int zero = 0; char Edit_title[128]; char Colors_Combo[] = { "\nRed\nGreen\nBlue\nYellow\nCyan\n" "Magenta\nClear\nWhite\nBlack\nGray05\n" "Gray10\nGray15\nGray20\nGray25\nGray30\n" "Gray35\nGray40\nGray45\nGray50\nGray55\n" "Gray60\nGray65\nGray70\nGray75\nGray80\n" "Gray85\nGray90\nGray95\nDimGray\nDimGrey\n" "Gray\nGrey\nLightGray\nLightGrey\nVLightGray\n" "VLightGrey\nAquamarine\nBlueViolet\nBrown\nCadetBlue\n" "Coral\nCornflowerBlue\nDarkGreen\nDarkOliveGreen\nDarkOrchid\n" "DarkSlateBlue\nDarkSlateGray\nDarkSlateGrey\nDarkTurquoise\nFirebrick\n" "ForestGreen\nGold\nGoldenrod\nGreenYellow\nIndianRed\n" "Khaki\nLightBlue\nLightSteelBlue\nLimeGreen\nMaroon\n" "MediumAquamarine\nMediumBlue\nMediumForestGreen\nMediumGoldenrod\nMediumOrchid\n" "MediumSeaGreen\nMediumSlateBlue\nMediumSpringGreen\nMediumTurquoise\nMediumVioletRed\n" "MidnightBlue\nNavy\nNavyBlue\nOrange\nOrangeRed\n" "Orchid\nPaleGreen\nPink\nPlum\nSalmon\n" "SeaGreen\nSienna\nSkyBlue\nSlateBlue\nSpringGreen\n" "SteelBlue\nTan\nThistle\nTurquoise\nViolet\n" "VioletRed\nWheat\nYellowGreen\nSummerSky\nRichBlue\n" "Brass\nCopper\nBronze\nBronze2\nSilver\n" "BrightGold\nOldGold\nFeldspar\nQuartz\nMica\n" "NeonPink\nDarkPurple\nNeonBlue\nCoolCopper\nMandarinOrange\n" "LightWood\nMediumWood\nDarkWood\nSpicyPink\nSemiSweetChoc\n" "BakersChoc\nFlesh\nNewTan\nNewMidnightBlue\nVeryDarkBrown\n" "DarkBrown\nDarkTan\nGreenCopper\nDkGreenCopper\nDustyRose\n" "HuntersGreen\nScarlet\nMed_Purple\nLight_Purple\nVery_Light_Purple\n" }; #ifdef WIN32 const char *flu_file_chooser (const char *message, const char *pattern, const char *filename); #endif void Add_Frame_Main (void) { // make frame number combo box on main screen hidden/shown as desired int i; char string[20]; if (drvui->max_frame > 1) { drvui->Frame_No->list.clear (); drvui->Frame_No->show (); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); drvui->Frame_No->list.add (string); } drvui->Frame_No->pop_height (20 * drvui->max_frame); drvui->Frame_No->value ("1"); } else { drvui->Frame_No->hide (); } } void Arrow_Frame_Combo_cb (Fl_Widget *, void *) { // update arrow information table when the frame numver in the combo box is changed int i; int Frame_No = 1; if (!drvui->table) drvui->table = (char *) zalloc (20480 * sizeof (char)); if (drvui->max_frame > 1) Frame_No = atoi (arrows->Frame_No->value ()); strcpy (drvui->table, ""); for (i = 0; i < drvui->nmag; i++) { // fill in the widgets if (drvui->arrows[i].arrow_fn == Frame_No) { char string[128]; sprintf (string, "%6.3f %6.3f %6.3f %10.3f %6.3f %6.3f %10.3f %6.3f %s\n", drvui->arrows[i].mag_xp[0], drvui->arrows[i].mag_xp[1], drvui->arrows[i].mag_xp[2], drvui->arrows[i].mag_xc[0], drvui->arrows[i].mag_xc[1], drvui->arrows[i].mag_xc[2], drvui->arrows[i].arrow_length, drvui->arrows[i].arrow_diam, drvui->arrows[i].col_arrow); strcat (drvui->table, string); } } arrows->ArrowBuffer->text (drvui->table); } void Automation_Abort_cb(void) { // callback routine to abort a running automation int keep; drvui->automation = 0; keep = Automate->keeptemps->value(); if (!keep) { float start, end, step; int nstep, no_steps; char POV_filename[200]; char string[200],string2[20]; strcpy(POV_filename, Automate->POV_Filename->value ()); start = (float) atof (Automate->t_start->value()); end = (float) atof (Automate->t_end->value()); step = (float) atof (Automate->t_step->value()); no_steps = (int)(((end - start) / step) + 0.5f) + 1; for (nstep = 1; nstep < no_steps; nstep++) { strcpy(string, POV_filename); sprintf(string2, "%.3d.pov", nstep); strcat(string, string2); if (!unlink(string)) break; strcpy(string, POV_filename); if (Automate->Mencoder->value() ) sprintf(string2,"%dd.tga",nstep); else sprintf(string2,"%dd.png",nstep); strcat(string, string2); unlink(string); } } // Automate->Automation_Edit_Window->hide(); // delete(Automate); // Automate = NULL; } void Automation_Edit_cb(void) { // callback routine to open automation window int y; char string[200]; if (!drvui->modulated) { Error_Box("Automation requires a modulated structure"); return; } if (Automate) delete(Automate); Automate = new AutomationParam; // get new instance of automation parms Automate->Automation_Edit_Window = new Fl_Window (50, 50, 410, 350, "Modulated Structure Automation"); Automate->Automation_Edit_Window->callback ((Fl_Callback *) Automation_Abort_cb); #if !defined (WIN32) && !defined (__APPLE__) Automate->Automation_Edit_Window->icon ((char *) drvui->icon); #endif y = 30; Automate->t_start = new Fl_Input(70, y, 70, 25, "t Start"); Automate->t_start->align (FL_ALIGN_TOP); sprintf(string, "%.3f", drvui->phaseshift[0]); Automate->t_start->value(string); Automate->t_end = new Fl_Input(170, y, 70, 25, "t End"); Automate->t_end->align (FL_ALIGN_TOP); Automate->t_end->value("1.000"); Automate->t_step = new Fl_Input(270, y, 70, 25, "t Step"); Automate->t_step->align (FL_ALIGN_TOP); Automate->t_step->value("0.001"); y += 50; Automate->POV_Filename = new Fl_Input(30, y, 350, 25, "POV Basic File Name"); Automate->POV_Filename->align (FL_ALIGN_TOP); strcpy(string, drvui->Cur_Dir); #ifdef WIN32 strcat(string, "\\"); #else strcat(string,"/"); #endif strcat(string, drvui->Cur_Root); Automate->POV_Filename->value (string); Automate->POV_Filename->tooltip("This name will have \"xxx.pov\" appended."); y += 30; Fl_Group *qq = new Fl_Group (70, y, 260, 90); qq->labelfont (1); qq->box (FL_THIN_UP_BOX); Automate->NoMovie = new Fl_Radio_Button (80, y + 10, 12, 12, "Prepare image files only"); Automate->NoMovie->type (102); Automate->NoMovie->selection_color ((Fl_Color) 1); Automate->NoMovie->align (FL_ALIGN_RIGHT); Automate->NoMovie->set (); Automate->Mencoder = new Fl_Radio_Button (80, y + 30, 12, 12, "Create AVI using mencocder"); Automate->Mencoder->type (102); Automate->Mencoder->selection_color ((Fl_Color) 1); Automate->Mencoder->align (FL_ALIGN_RIGHT); Automate->Ffmpeg = new Fl_Radio_Button (80, y + 50, 12, 12, "Create MPG using ffmpeg"); Automate->Ffmpeg->type (102); Automate->Ffmpeg->selection_color ((Fl_Color) 1); Automate->Ffmpeg->align (FL_ALIGN_RIGHT); Automate->FfmpegG = new Fl_Radio_Button (80, y + 70, 12, 12, "Create animated GIF using ffmpeg"); Automate->FfmpegG->type (102); Automate->FfmpegG->selection_color ((Fl_Color) 1); Automate->FfmpegG->align (FL_ALIGN_RIGHT); qq->end (); y += 100; Automate->keeptemps = new Fl_Check_Button(70, y, 70, 25, "Keep intermediate POV and image files"); y += 50; Automate->width = new Fl_Input(70, y, 70, 25, "Image width"); Automate->width->align (FL_ALIGN_TOP); Automate->height = new Fl_Input(170, y, 70, 25, "Image height"); Automate->height->align (FL_ALIGN_TOP); Automate->fps = new Fl_Input(270, y, 70, 25, "Frames/sec"); Automate->fps->align (FL_ALIGN_TOP); y += 50; Automate->Go = new Fl_Button(270, y, 70, 25, "Go"); Automate->Go->callback((Fl_Callback *) Automation_Go_cb); Automate->Abort = new Fl_Button(170, y, 70, 25, "Abort"); Automate->Abort->callback((Fl_Callback *) Automation_Abort_cb); Automate->Close = new Fl_Button(70, y, 70, 25, "Close"); Automate->Close->callback((Fl_Callback *) Automation_Close_cb); Automate->Automation_Edit_Window->show(); } void Automation_Go_cb(void) { // callback routine to start automation loop char POV_filename[200]; char incpath[256]; char cmdbase[512],cmd[512]; char string[200]; char string2[200]; char format[20]; int nstep, no_steps; int width,height,fps; int keep; int result; int dopov; int doasy; int dowrl; int num; FILE *filetmp; float start, end, step; doasy = doAsy; dopov = doPOV; dowrl = doVrml; doAsy = 0; doPOV = 1; doVrml = 0; strcpy(POV_filename, Automate->POV_Filename->value ()); strcpy(string, POV_filename); strcat(string, ".pov"); filetmp = fopen(string, "w"); if (!filetmp) { Error_Box("Unable to write POV files in specified directory"); return; } fclose(filetmp); unlink(string); /* remove the temporary file */ Progress_Window(-1, "Automation Progress", 100.0f); drvui->automation = 1; start = (float) atof (Automate->t_start->value()); end = (float) atof (Automate->t_end->value()); step = (float) atof (Automate->t_step->value()); width = atoi (Automate->width->value()); height = atoi (Automate->height->value()); fps = atoi (Automate->fps->value()); if (fps == 0) fps = 30; keep = Automate->keeptemps->value(); no_steps = (int)(((end - start) / step) + 0.5f) + 1; num = (int)log10((double)no_steps)+1; incpath[0] = '\0'; if (strlen (drvui->POV_Include) > 10) strcpy (incpath, drvui->POV_Include); // make copy of colors.inc full path name #ifdef WIN32 strcpy (cmdbase, "\"\""); // build the command string strcat (cmdbase, drvui->POV_Path); // for Windows strcat (cmdbase, "\""); strcat (cmdbase, " "); strcat (cmdbase, drvui->POV_Options); strcat (cmdbase, " "); strcat (cmdbase, " +I\""); #else strcpy (cmdbase, drvui->POV_Path); // build command string strcat (cmdbase, " "); // for Linux strcat (cmdbase, drvui->POV_Options); sprintf (string2," -V -GA -GD -GF -GR -GS -GW -D -P +W%d +H%d",width,height); strcat (cmdbase,string2); if (Automate->Mencoder->value() ) strcat(cmdbase," +FT"); else strcat(cmdbase," +FN"); strcat (cmdbase, " "); if (strlen (drvui->POV_Include) > 10) { strcat (cmdbase, " +HI"); strcat (cmdbase, drvui->POV_Include); strcat (cmdbase, " "); } #endif for (nstep = 1; nstep < no_steps; nstep++) { float progress; drvui->phaseshift[0] = start + (float)nstep * step; strcpy(string, POV_filename); sprintf(format,"%%.%dd.pov",num); sprintf(string2, (const char*)format, nstep); strcat(string, string2); if (Automate->Mencoder->value() ) sprintf(format," +O%%s%%.%dd.tga",num); else sprintf(format," +O%%s%%.%dd.png",num); sprintf(string2,format,POV_filename,nstep); drvui->automate_name = string; progress = 100.0f * (float)nstep / (float)no_steps; Progress_Window(0, NULL, progress); Fl::redraw(); Update_Str(0); Generate_Drawing(0); Fl::redraw(); strcpy(cmd,cmdbase); strcat(cmd,string); strcat(cmd,string2); result=system(cmd); if (result != 0) drvui->automation=0; if (!keep) unlink(string); if (!drvui->automation) break; } Progress_Window(-2, NULL, 0.0f); if (drvui->automation && !Automate->NoMovie->value()) { // if movie selected and run not already aborted #ifdef WIN32 strcpy (cmdbase, "\"\""); // build the command string if (Automate->Mencoder->value() ) { sprintf(cmd,"%s mf://%s*.tga -mf w=%d:h=%d:fps=%d:type=tga -ovc lavc -lavcopts vcodec=mpeg4 -o %s.mpg", drvui->Mencoder_Path, POV_filename,width,height,fps,POV_filename); // sprintf(cmd,"mencoder mf://%s*.tga -mf w=%d:h=%d:fps=%d:type=tga -force-avi-aspect 1.0 -ovc copy -oac copy -o %s.mpg",POV_filename,width,height,fps,POV_filename); } else if (Automate->Ffmpeg->value() ) { sprintf(cmd,"%s -r %d -f image2 -i %s%%%dd.png -s %dx%d %s.mpg", drvui->FFmpeg_Path, fps, POV_filename, num, width,height,POV_filename); } else { sprintf(cmd,"%s -f image2 -pix_fmt rgb24 -r 1 -i %s%%%dd.png -s %dx%d -f gif %s.gif", drvui->FFmpeg_Path, POV_filename, num, width,height,POV_filename); } strcat (cmdbase,cmd); strcat (cmdbase, "\"\""); result = system(cmdbase); #else if (Automate->Mencoder->value() ) { sprintf(cmd,"%s mf://%s*.tga -mf w=%d:h=%d:fps=%d:type=tga -ovc lavc -lavcopts vcodec=mpeg4 -o %s.mpg", drvui->Mencoder_Path, POV_filename,width,height,fps,POV_filename); // sprintf(cmd,"mencoder mf://%s*.tga -mf w=%d:h=%d:fps=%d:type=tga -force-avi-aspect 1.0 -ovc copy -oac copy -o %s.mpg",POV_filename,width,height,fps,POV_filename); } else if (Automate->Ffmpeg->value() ) { sprintf(cmd,"%s -r %d -f image2 -i %s%%%dd.png -s %dx%d %s.mpg", drvui->FFmpeg_Path, fps, POV_filename, num, width,height,POV_filename); } else { sprintf(cmd,"%s -f image2 -pix_fmt rgb24 -r 1 -i %s%%%dd.png -s %dx%d -f gif %s.gif", drvui->FFmpeg_Path, POV_filename, num, width,height,POV_filename); } result = system(cmd); #endif if (result != 0) Error_Box("Video encoding failed"); } if (!keep) { if (Automate->Mencoder->value() ) sprintf(format,"%%.%dd.tga",num); else sprintf(format,"%%.%dd.png",num); for (nstep = 1; nstep < no_steps; nstep++) { strcpy(string, POV_filename); sprintf(string2, format, nstep); strcat(string, string2); unlink(string); } } drvui->automation = 0; doAsy = doasy; doPOV = dopov; doVrml = dowrl; Automate->Automation_Edit_Window->hide(); } void Automation_Close_cb(void) { Automate->Automation_Edit_Window->hide(); } void Bond_Combo_cb (Fl_Widget *, void *) { // update bond distance table when the atom in the combo box is changed const char *atom; if (!drvui->table) drvui->table = (char *) zalloc (20480 * sizeof (char)); atom = Bonds->Bond_Combo->value (); // get name from combo box Bonds->New_Bond_From->value (atom); // put it in the 'From' location Load_Bond_Data (atom, drvui->table); Bonds->Bond_Output_Buffer->text (drvui->table); } void Bond_Frame_Combo_cb (Fl_Widget *, void *) { // routine called when the frame number is changed on the Bonds Edit Screen int i, j; char type[5]; char atom1[5]; char atom2[5]; char widget[16382]; char atoms[100][5]; char color[40]; float rad, d1, d2; char string[100]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Bonds->Frame_No->value ()); int nlist = Get_Unique_Atoms (atoms, Frame_No); // get unique atom names in sorted list Bonds->Bond_Combo->list.clear (); // clear out the old names for (j = 0; j < nlist; j++) { // add atom names in alphabetic order Bonds->Bond_Combo->list.add (atoms[j]); } Bonds->Bond_Combo->value (atoms[0]); // load first one in window Bond_Combo_cb (NULL, NULL); widget[0] = '\0'; for (i = 1; i < drvui->nbond; i++) { if (drvui->bonds[i].bond_fn != Frame_No) continue; //skip if not for this frame strncpy (atom1, drvui->bonds[i].bond_l1, 4); strncpy (atom2, drvui->bonds[i].bond_l2, 4); atom1[4] = 0; atom2[4] = 0; for (j = 3; j >= 0; --j) { if (atom1[j] == ' ') atom1[j] = 0; } for (j = 3; j >= 0; --j) { if (atom2[j] == ' ') atom2[j] = 0; } rad = drvui->bonds[i].bond_size; d1 = drvui->bonds[i].bond_min; d2 = drvui->bonds[i].bond_max; strncpy (color, drvui->bonds[i].col_bond, 25); if (color[strlen (color) - 1] < ' ') color[strlen (color) - 1] = 0; if (strlen (color) > 25) color[25] = 0; if (drvui->bonds[i].bond_style == 0) { strcpy (type, "bond"); sprintf (string, "%4s %4s %4s %9.3f %9.3f %9.3f %s\n", type, atom1, atom2, rad, d1, d2, color); } else { strcpy (type, "dash"); sprintf (string, "%4s %3d %4s %4s %9.3f %9.3f %9.3f %s\n", type, drvui->bonds[i].bond_style, atom1, atom2, rad, d1, d2, color); } strcat (widget, string); Bonds->BondInstr1->show (); } Bonds->BondBuffer->text (widget); } void Browse_Map_File_cb (void) { // callback routine to select a map file #if defined(WIN32) const char *newfile = flu_file_chooser ("Select Map File", "*.*", Maps->Filename->value ()); #else char *newfile = fl_file_chooser ("Select Map File", "*.*", Maps->Filename->value (), 1); #endif if (newfile) { Maps->Filename->value (newfile); ReadFourMap = 0; Map_Info.info_valid = 0; } } void Check_Box_cb (void) { // callback routine entered when a main-screen checkbox is changed if (drvui->Generate_VRML1->value () != 0) { if (Vrml2) drvui->Str_File_Changed = 1; Vrml2 = 0; } else { if (!Vrml2) drvui->Str_File_Changed = 1; Vrml2 = 1; } if (drvui->Orthographic_View->value () != 0) { if (M_cameras) drvui->Str_File_Changed = 1; M_cameras = 0; gl_size = max (POV_Max[1] - POV_Min[1], POV_Max[0] - POV_Min[0]); } else { if (!M_cameras) drvui->Str_File_Changed = 1; M_cameras = 1; } if (drvui->Show_Vector_Triple->value () != 0) { if (!Display_axes) drvui->Str_File_Changed = 1; Display_axes = 1; label_cell (); } else { if (Display_axes) drvui->Str_File_Changed = 1; Display_axes = 0; label_cell (); } Update_Str (0); // update the 'str' file Generate_Drawing (0); // regenerate the drawing Fl::redraw (); // update the screen } void Configure_cb (void) { // callback routine to display configuration screen int y; char string[30]; if (Configure) { Configure->ConfigWindow->show (); return; } Configure = new ConfigParm; // get new instance of config parms Configure->ConfigWindow = new Fl_Window (50, 50, 640, 600, "POV Configuration Window"); Configure->ConfigWindow->callback ((Fl_Callback *) Configure_Close_cb); y = 30; Configure->POVOptions = new Fl_Input (170, y, 300, 40, "POV Options"); Configure->POVOptions->textcolor (1); Configure->POVOptions->value (drvui->POV_Options); Configure->POVOptions-> tooltip ("+Wnum and +Hnum for size, +D for preview, +P for pause at end, +A for antialiased lines, +F for filetype (FC=TGA,FN=PNG), +L for POV library path"); y += 60; Configure->POVPath = new Fl_Input (170, y, 300, 40, "POV program"); Configure->POVPath->textcolor (1); Configure->POVPath->value (drvui->POV_Path); Configure->POVPath-> tooltip ("Enter the name and full path of the pov-ray executable here"); Fl_Button *a = new Fl_Button (475, y + 5, 70, 25, "Browse"); a->callback ((Fl_Callback *) ConfigurePOV_cb); y += 60; Configure->POVIncludePath = new Fl_Input (170, y, 300, 40, "POV Color File"); Configure->POVIncludePath->textcolor (1); Configure->POVIncludePath->value (drvui->POV_Include); Fl_Button *b = new Fl_Button (475, y + 5, 70, 25, "Browse"); b->callback ((Fl_Callback *) ConfigurePOVOptions_cb); y += 60; Configure->POVDefaultFinish = new Fl_Input (170, y, 300, 40, "POV Object Finish"); Configure->POVDefaultFinish->textcolor (1); Configure->POVDefaultFinish->value (drvui->DefaultFinish); y += 60; Configure->Stereo_Base = new Fl_Input (170, y, 300, 40, "Stereo Base Separation"); sprintf (string, "%.3f", drvui->stereo_base); Configure->Stereo_Base->value (string); Configure->Stereo_Base->textcolor (1); y += 60; Configure->Stereo = new Fl_Check_Button (150, y, 325, 25, "Generate stereo POV pair - StereoPOV needed"); if (drvui->Stereo == 1) Configure->Stereo->set (); y += 30; Configure->StereoMesh = new Fl_Check_Button (150, y, 325, 25, "Generate stereo POV pair - POV 3.7 or newer needed"); if (drvui->Stereo == 2) Configure->StereoMesh->set (); y += 30; Configure->CrossEyed = new Fl_Check_Button (150, y, 175, 25, "Use \"cross-eyed\" view"); if (drvui->cross_eyed) Configure->CrossEyed->set (); y += 40; Configure->MencoderPath = new Fl_Input (170, y, 300, 40, "Mencoder program"); Configure->MencoderPath->textcolor (1); Configure->MencoderPath->value (drvui->Mencoder_Path); Configure->MencoderPath-> tooltip ("Enter the name and full path of the mencoder program for video encoding"); Fl_Button *c = new Fl_Button (475, y + 5, 70, 25, "Browse"); c->callback ((Fl_Callback *) ConfigureMencoder_cb); y += 60; Configure->FFmpegPath = new Fl_Input (170, y, 300, 40, "FFmpeg program"); Configure->FFmpegPath->textcolor (1); Configure->FFmpegPath->value (drvui->FFmpeg_Path); Configure->FFmpegPath-> tooltip ("Enter the name and full path of the ffmpeg program for video encoding"); Fl_Button *d = new Fl_Button (475, y + 5, 70, 25, "Browse"); d->callback ((Fl_Callback *) ConfigureFFmpeg_cb); y += 60; Fl_Button *o = new Fl_Button (330, y, 90, 30, "Save"); o->callback ((Fl_Callback *) Configure_Save_cb); o->tooltip ("Apply current contents of top box to drawing, then close this window."); Fl_Button *p = new Fl_Button (220, y, 90, 30, "Cancel"); p->tooltip ("Close this window and discard all changes."); p->callback ((Fl_Callback *) Configure_Close_cb); #if !defined (WIN32) && !defined (__APPLE__) Configure->ConfigWindow->icon ((char *) drvui->icon); #endif Configure->ConfigWindow->end (); Configure->ConfigWindow->show (); } void Configure_Close_cb (void) { Configure->ConfigWindow->hide (); } void Configure_Save_cb (void) { // callback routine to save configuration file char string[100]; strcpy (drvui->POV_Options, Configure->POVOptions->value ()); strcpy (drvui->POV_Path, Configure->POVPath->value ()); strcpy (drvui->POV_Include, Configure->POVIncludePath->value ()); strcpy (drvui->DefaultFinish, Configure->POVDefaultFinish->value ()); if (Configure->Stereo->value ()) drvui->Stereo = 1; else if (Configure->StereoMesh->value ()) drvui->Stereo = 2; else drvui->Stereo = 0; if (Configure->CrossEyed->value ()) drvui->cross_eyed = 1; else drvui->cross_eyed = 0; strcpy (string, Configure->Stereo_Base->value ()); sscanf (string, "%f", &drvui->stereo_base); strcpy (drvui->Mencoder_Path, Configure->MencoderPath->value ()); strcpy (drvui->FFmpeg_Path, Configure->FFmpegPath->value ()); WriteConfig (); Configure->ConfigWindow->hide (); } void Configure_Misc_cb (void) { // callback routine to display configuration screen for miscellaneous parameters int y; if (MiscConfigure) { MiscConfigure->MiscConfigWindow->show (); return; } MiscConfigure = new ConfigMiscParm; // get new instance of misc. config parms MiscConfigure->MiscConfigWindow = new Fl_Window (50, 50, 400, 250, "Misc. Configuration Window"); MiscConfigure->MiscConfigWindow->callback ((Fl_Callback *) Configure_Misc_Close_cb); y = 30; MiscConfigure->LoadLast = new Fl_Check_Button (40, y, 275, 25, "Load most recently used file on startup"); if (strncmp (drvui->LoadOnStartup, "yes", 3) == 0) MiscConfigure->LoadLast->set (); y += 30; MiscConfigure->AutoLabel = new Fl_Check_Button (40, y, 275, 25, "Label atoms when importing from SHELX"); if (drvui->autolabel) MiscConfigure->AutoLabel->set (); y += 30; MiscConfigure->doVrml = new Fl_Check_Button (40, y, 275, 25, "Generate VRML file while rendering"); if (doVrml) MiscConfigure->doVrml->set (); y += 30; MiscConfigure->doPOV = new Fl_Check_Button (40, y, 275, 25, "Generate POV input file while rendering"); if (doPOV) MiscConfigure->doPOV->set (); y += 30; MiscConfigure->doAsy = new Fl_Check_Button (40, y, 275, 25, "Generate Asymptote input file while rendering"); if (doAsy) MiscConfigure->doAsy->set (); y += 60; Fl_Button *n = new Fl_Button (100, y, 90, 30, "Cancel"); n->tooltip ("Close this window and discard all changes."); n->callback ((Fl_Callback *) Configure_Misc_Close_cb); Fl_Button *o = new Fl_Button (210, y, 90, 30, "Save"); o->callback ((Fl_Callback *) Configure_Misc_Save_cb); o->tooltip ("Apply current contents of top box to drawing, then close this window."); #if !defined (WIN32) && !defined (__APPLE__) MiscConfigure->MiscConfigWindow->icon ((char *) drvui->icon); #endif MiscConfigure->MiscConfigWindow->end (); MiscConfigure->MiscConfigWindow->show (); } void Configure_Misc_Close_cb (void) { MiscConfigure->MiscConfigWindow->hide (); } void Configure_Misc_Save_cb (void) { if (MiscConfigure->LoadLast->value ()) strcpy (drvui->LoadOnStartup, "yes"); else strcpy (drvui->LoadOnStartup, "no"); if (MiscConfigure->AutoLabel->value ()) drvui->autolabel = 1; else drvui->autolabel = 0; if (MiscConfigure->doVrml->value ()) { doVrml = 1; drvui->Generate_VRML1->activate (); } else { doVrml = 0; drvui->Generate_VRML1->deactivate (); } if (MiscConfigure->doPOV->value ()) { doPOV = 1; DRAWxtlViewUI::drawxtl_menu[39].activate (); } else { doPOV = 0; DRAWxtlViewUI::drawxtl_menu[39].deactivate (); } if (MiscConfigure->doAsy->value ()) { doAsy = 1; } else { doAsy = 0; } WriteConfig (); MiscConfigure->MiscConfigWindow->hide (); Generate_Drawing (0); } void Configure_MSMS_cb (void) { if (MSMSConfigure) { MSMSConfigure->MSMSConfigWindow->show (); return; } MSMSConfigure = new ConfigMSMSParm; // get new instance MSMSConfigure->MSMSConfigWindow = new Fl_Window (50, 50, 640, 140, "MSMS Configuration Window"); MSMSConfigure->MSMSConfigWindow->callback ((Fl_Callback *) Configure_Close_MSMS_cb); MSMSConfigure->MSMSPath = new Fl_Input (170, 30, 300, 40, "MSMS program"); MSMSConfigure->MSMSPath->textcolor (1); MSMSConfigure->MSMSPath->value (drvui->MSMS_Path); MSMSConfigure->MSMSPath-> tooltip ("Enter the name and full path of the msms executable here"); Fl_Button *a = new Fl_Button (475, 35, 70, 25, "Browse"); a->callback ((Fl_Callback *) Configure_MSMS_loc_cb); Fl_Button *o = new Fl_Button (330, 80, 90, 30, "Save"); o->callback ((Fl_Callback *) Configure_Save_MSMS_cb); o->tooltip ("Apply current contents of top box to drawing, then close this window."); Fl_Button *p = new Fl_Button (220, 80, 90, 30, "Cancel"); p->tooltip ("Close this window and discard all changes."); p->callback ((Fl_Callback *) Configure_Close_MSMS_cb); #if !defined (WIN32) && !defined (__APPLE__) MSMSConfigure->MSMSConfigWindow->icon ((char *) drvui->icon); #endif MSMSConfigure->MSMSConfigWindow->end (); MSMSConfigure->MSMSConfigWindow->show (); } void Configure_MSMS_loc_cb (void) { // routine to configure MSMS exec path #ifdef WIN32 const char *newfile = flu_file_chooser ("Select MSMS exe file", "*.exe", drvui->MSMS_Path); #else char *newfile = fl_file_chooser ("Select MSMS program", "*", drvui->MSMS_Path); #endif if (newfile) { strcpy (drvui->MSMS_Path, newfile); MSMSConfigure->MSMSPath->value (drvui->MSMS_Path); } } void ConfigurePOV_cb (void) { // routine to configure POV exec path #ifdef WIN32 const char *newfile = flu_file_chooser ("Select POVRAY exe file", "*.exe", drvui->POV_Path); #else char *newfile = fl_file_chooser ("Select POVRAY program", "*", drvui->POV_Path); #endif if (newfile) { strcpy (drvui->POV_Path, newfile); Configure->POVPath->value (drvui->POV_Path); } } void ConfigurePOVOptions_cb (void) { // routine to configure POV include path #ifdef WIN32 const char *newfile = flu_file_chooser ("Select Path for POV colors.inc", "*.inc", drvui->POV_Include); #else char *newfile = fl_file_chooser ("Select Path for POV 'colors.inc'", "*.inc", drvui->POV_Include); #endif if (newfile) { strcpy (drvui->POV_Include, newfile); Configure->POVIncludePath->value (drvui->POV_Include); } } void ConfigureMencoder_cb (void) { // routine to configure mencoder exec path #ifdef WIN32 const char *newfile = flu_file_chooser ("Select mencoder exe file", "*.exe", drvui->Mencoder_Path); #else char *newfile = fl_file_chooser ("Select mencoder program", "*", drvui->Mencoder_Path); #endif if (newfile) { strcpy (drvui->Mencoder_Path, newfile); Configure->MencoderPath->value (drvui->Mencoder_Path); } } void ConfigureFFmpeg_cb (void) { // routine to configure FFmpeg exec path #ifdef WIN32 const char *newfile = flu_file_chooser ("Select FFmpeg exe file", "*.exe", drvui->FFmpeg_Path); #else char *newfile = fl_file_chooser ("Select FFmpeg program", "*", drvui->FFmpeg_Path); #endif if (newfile) { strcpy (drvui->FFmpeg_Path, newfile); Configure->FFmpegPath->value (drvui->FFmpeg_Path); } } void Configure_Close_MSMS_cb (void) { MSMSConfigure->MSMSConfigWindow->hide (); } void Configure_Save_MSMS_cb (void) { // callback routine to save configuration file strcpy (drvui->MSMS_Path, MSMSConfigure->MSMSPath->value ()); WriteConfig (); MSMSConfigure->MSMSConfigWindow->hide (); } void Edit_Arrow_cb (void) { char widget[16382]; int y = 25; static int one = 1; int yy; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } Save_Working_Copy (); if (!arrows) { arrows = new ArrowParam; { Fl_Window *o = arrows->ArrowWindow = new Fl_Window (0, 0, 490, 500, "Edit Arrow Parameters"); o->callback ((Fl_Callback *) Edit_Arrow_Close_cb); #if !defined (WIN32) && !defined (__APPLE__) o->icon ((char *) drvui->icon); #endif { Fl_Text_Display *o = new Fl_Text_Display (250, y, 0, 0, " Position Components Length Diam. Color"); o->labelfont (1); } { Fl_Text_Editor *o = new Fl_Text_Editor (20, y, 450, 80); o->labelfont (1); arrows->ArrowBuffer = new Fl_Text_Buffer; strcpy (widget, ""); o->buffer (arrows->ArrowBuffer); } arrows->ArrowBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Arrow_cb, (void *) NULL); arrows->ArrowInstr = new Fl_Output (20, y + 90, 450, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); arrows->ArrowInstr->hide (); arrows->ArrowInstr->align (FL_ALIGN_BOTTOM); arrows->ArrowInstr1 = new Fl_Output (20, y + 90, 450, 0, "Highlight text above " "or double click to edit line"); arrows->ArrowInstr1->hide (); arrows->ArrowInstr1->align (FL_ALIGN_BOTTOM); y += 130; { Fl_Text_Display *o = new Fl_Text_Display (244, y, 0, 0, "Position"); o->labelfont (1); } y += 10; { Fl_Input *o = arrows->Px = new Fl_Input (110, y, 70, 25, "x"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Fl_Input *o = arrows->Py = new Fl_Input (210, y, 70, 25, "y"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Fl_Input *o = arrows->Pz = new Fl_Input (310, y, 70, 25, "z"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } if (drvui->max_frame > 1) { int i; char string[128]; Flu_Combo_List *o = arrows->Frame_No = new Flu_Combo_List (400, y, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (Arrow_Frame_Combo_cb); o->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); } y += 50; { Fl_Text_Display *o = new Fl_Text_Display (250, y, 0, 0, "Components"); o->labelfont (1); } y += 10; { Fl_Input *o = arrows->Cx = new Fl_Input (110, y, 70, 25, "x"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Fl_Input *o = arrows->Cy = new Fl_Input (210, y, 70, 25, "y"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Fl_Input *o = arrows->Cz = new Fl_Input (310, y, 70, 25, "z"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } y += 45; { Fl_Text_Display *o = new Fl_Text_Display (75, y, 344, 0, "Arrow Size and Color"); o->labelfont (1); } y += 15; { Fl_Input *o = arrows->Length = new Fl_Input (90, y, 70, 25, "Length"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Fl_Input *o = arrows->Diameter = new Fl_Input (170, y, 70, 25, "Diameter"); o->labelfont (1); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } { Flu_Combo_List *o = arrows->Color = new Flu_Combo_List (250, y, 150, 25, "Color"); o->labelfont (1); Load_Color_Combo (o); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Arrow_Input_cb); } y += 30; { Fl_Button *o = arrows->AddButton = new Fl_Button (165, y, 70, 25, "Add"); o->down_box (FL_DOWN_BOX); o->labelfont (1); o->tooltip ("When active, press to transfer data in boxes to window above"); o->deactivate (); o->callback ((Fl_Callback *) New_Arrow_Add_cb, &one); } { Fl_Button *o = arrows->RemoveButton = new Fl_Button (250, y, 70, 25, "Remove"); o->down_box (FL_DOWN_BOX); o->labelfont (1); o->tooltip ("When active, press to remove highlighted line."); o->deactivate (); o->callback ((Fl_Callback *) New_Arrow_Add_cb, &zero); } y += 30; arrows->ArrowInstr2 = new Fl_Output (25, y, 440, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); arrows->ArrowInstr2->hide (); arrows->ArrowInstr2->align (FL_ALIGN_BOTTOM); y += 20; { Fl_Text_Display *o = new Fl_Text_Display (248, y, 0, 0, "Matrix Between Magnetic and Nuclear Cells"); o->labelfont (1); } y += 15; { Fl_Text_Display *o = new Fl_Text_Display (250, y, 0, 0, "Nuclear "); o->labelfont (1); } y += 15; { Fl_Text_Display *o = new Fl_Text_Display (95, y + 20, 0, 0, "Ma"); o->labelfont (1); } { Fl_Input *o = arrows->Aa = new Fl_Input (110, y, 70, 20, "Na"); o->tooltip ("a(nuclear) component of a(magnetic)"); o->labelfont (1); o->align (FL_ALIGN_TOP); } { Fl_Input *o = arrows->Ab = new Fl_Input (210, y, 70, 20, "Nb"); o->tooltip ("b(nuclear) component of a(magnetic)"); o->labelfont (1); o->align (FL_ALIGN_TOP); } { Fl_Input *o = arrows->Ac = new Fl_Input (310, y, 70, 20, "Nc"); o->tooltip ("c(nuclear) component of a(magnetic)"); o->labelfont (1); o->align (FL_ALIGN_TOP); } yy = y; { Fl_Text_Display *o = new Fl_Text_Display (75, yy, 0, 0, "M"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 12, 0, 0, "a"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 24, 0, 0, "g"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 36, 0, 0, "n"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 48, 0, 0, "e"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 60, 0, 0, "t"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 72, 0, 0, "i"); o->labelfont (1); } { Fl_Text_Display *o = new Fl_Text_Display (75, yy + 84, 0, 0, "c"); o->labelfont (1); } y += 20; { Fl_Input *o = arrows->Ba = new Fl_Input (110, y, 70, 20, "Mb"); o->tooltip ("a(nuclear) component of b(magnetic)"); o->labelfont (1); } { Fl_Input *o = arrows->Bb = new Fl_Input (210, y, 70, 20); o->tooltip ("b(nuclear) component of b(magnetic)"); } { Fl_Input *o = arrows->Bc = new Fl_Input (310, y, 70, 20); o->tooltip ("c(nuclear) component of b(magnetic)"); } y += 20; { Fl_Input *o = arrows->Ca = new Fl_Input (110, y, 70, 20, "Mc"); o->tooltip ("a(nuclear) component of c(magnetic)"); o->labelfont (1); } { Fl_Input *o = arrows->Cb = new Fl_Input (210, y, 70, 20); o->tooltip ("b(nuclear) component of c(magnetic)"); } { Fl_Input *o = arrows->Cc = new Fl_Input (310, y, 70, 20); o->tooltip ("c(nuclear) component of c(magnetic)"); } y += 30; { Fl_Button *o = new Fl_Button (110, y, 70, 25, "Close"); o->down_box (FL_DOWN_BOX); o->labelfont (1); o->tooltip ("Close this window and discard all changes."); o->callback ((Fl_Callback *) Edit_Arrow_Close_cb); } { Fl_Button *o = new Fl_Button (210, y, 70, 25, "Apply"); o->down_box (FL_DOWN_BOX); o->tooltip ("Apply current contents of top box to drawing, but leave this window open."); o->labelfont (1); o->callback ((Fl_Callback *) Edit_Arrow_Save_cb, &zero); } { Fl_Button *o = new Fl_Button (310, y, 70, 25, "Save"); o->down_box (FL_DOWN_BOX); o->labelfont (1); o->tooltip ("Apply current contents of top box to drawing, then close this window."); o->callback ((Fl_Callback *) Edit_Arrow_Save_cb, &one); } } arrows->ArrowWindow->end (); } Arrow_Frame_Combo_cb (NULL, NULL); arrows->ArrowInstr1->show (); if (drvui->nmag) { // populate widgets char string[128]; sprintf (string, "%6.3f", drvui->mag_matrix[0][0]); arrows->Aa->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[0][1]); arrows->Ab->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[0][2]); arrows->Ac->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[1][0]); arrows->Ba->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[1][1]); arrows->Bb->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[1][2]); arrows->Bc->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[2][0]); arrows->Ca->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[2][1]); arrows->Cb->value (string); sprintf (string, "%6.3f", drvui->mag_matrix[2][2]); arrows->Cc->value (string); } arrows->ArrowWindow->show (); } void Edit_Arrow_Close_cb (class Fl_Button *, void *) { arrows->ArrowWindow->hide (); Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Arrow_Save_cb (Fl_Button *, int *save) { int i = 0; char string[16382]; float Px[3], Cx[3], length, diam; char color[40]; int Frame_No = 1; char *selection; if (drvui->max_frame > 1) Frame_No = atoi (arrows->Frame_No->value ()); memset (color, 0, 40); drvui->Str_File_Changed = 1; selection = arrows->ArrowBuffer->text (); strcpy (string, selection); free (selection); if (strlen (string) < 10) { // drvui->nmag = 0; strcpy (string, ""); arrows->ArrowBuffer->text (string); } else { while (strlen (string) > 10) { sscanf (string, " %f %f %f %f %f %f %f %f %39c", &Px[0], &Px[1], &Px[2], &Cx[0], &Cx[1], &Cx[2], &length, &diam, color); int j, k; for (j = 0; j < 3; j++) { drvui->arrows[i].mag_xp[j] = Px[j]; drvui->arrows[i].mag_xc[j] = Cx[j]; } drvui->arrows[i].arrow_length = length; drvui->arrows[i].arrow_diam = diam; drvui->arrows[i].arrow_fn = Frame_No; trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); strcpy (drvui->arrows[i].col_arrow, color); i++; for (j = 0; j < (int) strlen (string); j++) { if (string[j] == '\n') break; } for (j++, k = 0; j < (int) strlen (string); j++) string[k++] = string[j]; string[k] = 0; } } drvui->nmag = i; drvui->mag_matrix[0][0] = (float) atof (arrows->Aa->value ()); drvui->mag_matrix[0][1] = (float) atof (arrows->Ab->value ()); drvui->mag_matrix[0][2] = (float) atof (arrows->Ac->value ()); drvui->mag_matrix[1][0] = (float) atof (arrows->Ba->value ()); drvui->mag_matrix[1][1] = (float) atof (arrows->Bb->value ()); drvui->mag_matrix[1][2] = (float) atof (arrows->Bc->value ()); drvui->mag_matrix[2][0] = (float) atof (arrows->Ca->value ()); drvui->mag_matrix[2][1] = (float) atof (arrows->Cb->value ()); drvui->mag_matrix[2][2] = (float) atof (arrows->Cc->value ()); Update_Str (0); Generate_Drawing (0); if (*save != 3) { Save_Working_Copy (); // commit changes except from Add_New_Arrow arrows->ArrowInstr2->hide (); } if (*save == 1) { arrows->ArrowWindow->hide (); } Fl::redraw (); } void Edit_Bond_cb (void) { // routine to create the edit bonds screen char string[100]; static int one = 1; int i; int newBonds = 0; int y = 25; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } /* if (!natom) { // No atoms, no bonds... Error_Box("This structure file does not contain any atoms."); return; } */ Save_Working_Copy (); if (!Bonds) { Bonds = new BondParam; // new instance of the bond parameters newBonds = 1; Bonds->Bond_Edit_Window = new Fl_Window (50, 50, 560, 490, "Edit Bond Parameters"); Bonds->Bond_Edit_Window->callback ((Fl_Callback *) Edit_Bond_Close_cb); if (drvui->max_frame > 1) { Flu_Combo_List *o = Bonds->Frame_No = new Flu_Combo_List (220, y, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (Bond_Frame_Combo_cb); o->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); } y += 50; Bonds->Bond_Edit = new Fl_Text_Editor (25, y, 500, 95, " Type From To Diameter Min d Max d Color "); Bonds->BondBuffer = new Fl_Text_Buffer; Bonds->BondBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Bonds_cb, (void *) NULL); Bonds->Bond_Edit->textfont (FL_COURIER); Bonds->Bond_Edit->textsize (12); Bonds->Bond_Edit->buffer (Bonds->BondBuffer); Bonds->Bond_Edit->labelfont (FL_COURIER_BOLD); y += 95; Bonds->BondInstr = new Fl_Output (110, y, 300, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Bonds->BondInstr->hide (); Bonds->BondInstr->align (FL_ALIGN_BOTTOM); Bonds->BondInstr1 = new Fl_Output (110, y, 300, 0, "Highlight text above " "or double click to edit line"); Bonds->BondInstr1->hide (); Bonds->BondInstr1->align (FL_ALIGN_BOTTOM); y += 50; Fl_Input *oo = Bonds->New_Bond_From = new Fl_Input (20, y, 50, 25, "From"); oo->align (FL_ALIGN_TOP); oo->labelfont (1); Fl_Input *op = Bonds->New_Bond_To = new Fl_Input (80, y, 50, 25, "To"); op->align (FL_ALIGN_TOP); op->callback ((Fl_Callback *) New_Bond_Input_cb); op->labelfont (1); Fl_Input *oq = Bonds->New_Bond_Dia = new Fl_Input (140, y, 50, 25, "Diameter"); oq->align (FL_ALIGN_TOP); oq->callback ((Fl_Callback *) New_Bond_Input_cb); oq->labelfont (1); Fl_Input *m = Bonds->New_Bond_Min = new Fl_Input (200, y, 50, 25, "Min d"); m->align (FL_ALIGN_TOP); m->callback ((Fl_Callback *) New_Bond_Input_cb); m->labelfont (1); Fl_Input *os = Bonds->New_Bond_Max = new Fl_Input (260, y, 50, 25, "Max d"); os->align (FL_ALIGN_TOP); os->callback ((Fl_Callback *) New_Bond_Input_cb); os->labelfont (1); Flu_Combo_List *ot = Bonds->New_Bond_Color = new Flu_Combo_List (320, y, 160, 25, "Color"); ot->align (FL_ALIGN_TOP); ot->callback ((Fl_Callback *) New_Bond_Input_cb); Load_Color_Combo (ot); ot->labelfont (1); Fl_Group *qq = new Fl_Group (490, y, 40, 25, "Dashed"); qq->labelfont (1); qq->box (FL_THIN_UP_BOX); Fl_Radio_Button *ou = Bonds->New_Bond_Style = new Fl_Radio_Button (490, y, 10, 25, ""); ou->callback ((Fl_Callback *) New_Bond_Input_cb); ou->labelfont (1); Bonds->New_Bond_Style->type (1); Bonds->New_Bond_Style->selection_color ((Fl_Color) 1); Bonds->New_Bond_Style->align (FL_ALIGN_RIGHT); Fl_Input *od = Bonds->New_Bond_Dashes = new Fl_Input (500, y, 30, 25, ""); qq->end (); od->align (FL_ALIGN_TOP); od->callback ((Fl_Callback *) New_Bond_Input_cb); od->labelfont (1); y += 30; Fl_Button *om = Bonds->New_Bond_Add = new Fl_Button (180, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Bond_Add_cb, &zero); om->deactivate (); Fl_Button *mm = Bonds->New_Bond_Remove = new Fl_Button (270, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_Bond_Add_cb, &one); mm->deactivate (); y += 30; Bonds->BondInstr2 = new Fl_Output (25, y, 470, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Bonds->BondInstr2->hide (); Bonds->BondInstr2->align (FL_ALIGN_BOTTOM); y += 40; Fl_Text_Editor *p = new Fl_Text_Editor (250, y, 200, 100, "'To' Atoms & Distances"); p->textfont (FL_COURIER); p->textsize (14); p->align (FL_ALIGN_TOP); p->labelfont (1); Bonds->Bond_Output_Buffer = new Fl_Text_Buffer; p->buffer (Bonds->Bond_Output_Buffer); Bonds->Bond_Output_Buffer-> add_modify_callback ((Fl_Text_Modify_Cb) Modify_Bonds_Distance_cb, (void *) NULL); #if !defined (WIN32) && !defined (__APPLE__) Bonds->Bond_Edit_Window->icon ((char *) drvui->icon); #endif Flu_Combo_List *o = Bonds->Bond_Combo = new Flu_Combo_List (100, y, 100, 25, "'From' Atom"); o->align (FL_ALIGN_TOP); o->labelfont (1); o->callback (Bond_Combo_cb); y += 125; Fl_Button *r = new Fl_Button (125, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Bond_Close_cb); Fl_Button *s = new Fl_Button (325, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Bond_Save_cb, &one); Fl_Button *a = new Fl_Button (225, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Bond_Save_cb, &zero); Bonds->Bond_Edit_Window->end (); } else { Bonds->BondInstr->hide (); Bonds->BondInstr1->hide (); } Bond_Frame_Combo_cb (NULL, NULL); Bonds->Bond_Edit_Window->show (); } void Edit_Bond_Close_cb (void) { Bonds->Bond_Edit_Window->hide (); Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Bond_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Bonds screen char type[5], atom1[5], atom2[5], color[40], widget[16382]; int i = 0; unsigned int j, k; float dia, d1, d2; int Frame_No = 1; int numd; char *selection; if (drvui->max_frame > 1) { Frame_No = atoi (Bonds->Frame_No->value ()); for (i = 1, j = 1; i < drvui->nbond; i++) { // copy parameters for other frames to if (drvui->bonds[i].bond_fn != Frame_No) { // start of list if ((int) j != i) { drvui->bonds[j].bond_fn = drvui->bonds[i].bond_fn; strncpy (drvui->bonds[j].col_bond, drvui->bonds[i].col_bond, 25); strncpy (drvui->bonds[j].bond_l1, drvui->bonds[i].bond_l1, 4); strncpy (drvui->bonds[j].bond_l2, drvui->bonds[i].bond_l2, 4); drvui->bonds[j].bond_l1[4] = '\0'; drvui->bonds[j].bond_l2[4] = '\0'; drvui->bonds[j].bond_max = drvui->bonds[i].bond_max; drvui->bonds[j].bond_min = drvui->bonds[i].bond_min; drvui->bonds[j].bond_size = drvui->bonds[i].bond_size; drvui->bonds[j].bond_style = drvui->bonds[i].bond_style; } j++; } } i = j - 1; } drvui->Str_File_Changed = 1; selection = Bonds->BondBuffer->text (); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { drvui->nbond = 0; Bonds->BondBuffer->text (""); } else { while (strlen (widget) > 10) { i++; sscanf (widget, " %s %s %s %f %f %f %s", type, atom1, atom2, &dia, &d1, &d2, color); if (!strcmp (type, "dash")) { j = sscanf (widget, " %s %d %s %s %f %f %f %s", type, &numd, atom1, atom2, &dia, &d1, &d2, color); if (j < 4) { numd = 5; sscanf (widget, " %s %s %s %f %f %f %s", type, atom1, atom2, &dia, &d1, &d2, color); } drvui->bonds[i].bond_style = numd; } else drvui->bonds[i].bond_style = 0; strcpy (drvui->bonds[i].bond_l1, atom1); strcpy (drvui->bonds[i].bond_l2, atom2); drvui->bonds[i].bond_size = dia; drvui->bonds[i].bond_min = d1; drvui->bonds[i].bond_max = d2; trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); strncpy (drvui->bonds[i].col_bond, color, 40); drvui->bonds[i].bond_fn = Frame_No; drvui->nbond = i + 1; for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } Update_Str (0); Generate_Drawing (0); if (*save != 3) { Save_Working_Copy (); Bonds->BondInstr2->hide (); } if (*save == 1) { Bonds->Bond_Edit_Window->hide (); } Fl::redraw (); } void Edit_Changed_cb (int, int nInserted, int nDeleted, int, const char *, void *v) { char title[128]; Fl_Window *w = (Fl_Window *) v; if ((nInserted || nDeleted) && !Edit_loading) { Edit_changed = 1; strcpy (title, Edit_title); strcat (title, " (modified)"); w->label (title); } } void Edit_Ellipsoid_cb (void) { // Callback routine to show the Ellipsoid Parameter screen and load the widgets on that page char string[100]; int i, j; char atom[5]; char color[40]; char widget[16382]; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } /* if (!natom) { // No atoms, no ellipsoids... Error_Box("This structure file does not contain any atoms."); return; } */ Save_Working_Copy (); if (!ellipsoids) { ellipsoids = new Ellipsoids; // Create the screen #if !defined (WIN32) && !defined (__APPLE__) ellipsoids->Ellips_Window->icon ((char *) drvui->icon); #endif ellipsoids->Color_Combo->list.add (""); ellipsoids->Color_Combo->value (""); Load_Color_Combo (ellipsoids->Color_Combo); ellipsoids->show (); // show it drvui->frame_no = min (drvui->frame_no, drvui->max_frame); set_tf_status (); // set the flags sprintf (string, "%5.2f", drvui->Ellipsoid_Prob); // load the ellipsoid probability widget ellipsoids->Probability->value (string); ellipsoids->Probability->take_focus (); // set this widget with focus ellipsoids->Probability->position (0); ellipsoids->Probability->mark (strlen (ellipsoids->Probability->value ())); if (drvui->do_ellipsoids) ellipsoids->Show_Ellipsoids->set (); // Show ellipsoids checkbox set if (drvui->El_Cutout) { ellipsoids->Use_Cutouts->set (); // cutout check box if (!strlen (drvui->Cutout_color)) strcpy (drvui->Cutout_color, "Gray20"); ellipsoids->Cutout_Color->value (drvui->Cutout_color); // Cutout Color widget } else { ellipsoids->Cutout_Color->deactivate (); } ellipsoids->Axis_Color->value (drvui->Ellipaxis_color); // Load ellipsoid axis color sprintf (string, "%6.2f", drvui->Ellipaxis_width); ellipsoids->Axis_Width->value (string); // and width ellipsoids->Atom_Combo->list.add (""); ellipsoids->Atom_Combo->value (""); for (i = 0; i < natom; i++) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; if (drvui->atoms[i].TF_status > 0) { strcpy (string, drvui->atoms[i].atom_l); while (strlen (string) < 4) strcat (string, " "); sprintf (widget, "%4s%2d", string, drvui->atoms[i].sv_atom_n); ellipsoids->Atom_Combo->list.add (widget); } } for (i = 0; i < natom; i++) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; if (drvui->atoms[i].TF_status > 0) { int j, haveit; haveit = 0; for (j = 0; j < i; j++) if (drvui->atoms[j].TF_status && check_atom_name (drvui->atoms[i].atom_l, drvui->atoms[j].atom_l)) haveit = 1; if (haveit == 1) continue; strcpy (string, drvui->atoms[i].atom_l); while (strlen (string) < 4) strcat (string, " "); sprintf (widget, "%4s *", string); ellipsoids->Atom_Combo->list.add (widget); } } widget[0] = '\0'; for (i = 1; i < drvui->n_ellips; i++) { if (drvui->ellips[i].ell_type < 1000) continue; // skip for npd or not displayed memset (atom, 0, 5); strncpy (atom, drvui->ellips[i].ellips_l, 4); atom[4] = 0; for (j = 3; j >= 0; --j) { if (atom[j] == ' ') atom[j] = 0; } j = drvui->ellips[i].save_el_number; memset (color, 0, 40); memset (string, 0, 100); strncpy (color, drvui->ellips[i].ellips_col, 39); trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); if (j == -1) { int haveit = 0; for (j = 1; j < i; j++) { if (check_atom_name (drvui->ellips[i].ellips_l, drvui->ellips[j].ellips_l)) haveit = 1; } if (haveit == 0) sprintf (string, "%4s * %s\n", atom, color); } else sprintf (string, "%4s %3d %s\n", atom, j, color); strcat (widget, string); } ellipsoids->ColorInputBuf->text (widget); } ellipsoids->Ellips_Window->show (); } void Edit_Ellipsoid_Close_cb (Fl_Button *, void *) { // callback from close button on ellipsoids screen drvui->destroy |= ELLIPSOID; ellipsoids->Ellips_Window->hide (); Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Ellipsoid_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Ellipsoids Parameter screen char atom[5], color[40], widget[16382], num[4]; int i; int j, k; char string[128]; char *selection; drvui->Str_File_Changed = 1; for (i = 1; i < drvui->n_ellips; i++) drvui->ellips[i].ell_type = 1; drvui->Ellipsoid_Prob = (float) atof (ellipsoids->Probability->value ()); selection = ellipsoids->ColorInputBuf->text (); strcpy (widget, selection); free (selection); while (strlen (widget) > 10) { sscanf (widget, "%s %s %20s", atom, num, color); while (strlen (atom) < 4) strcat (atom, " "); if (strstr (num, "*")) j = -1; else j = atoi (num); for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (drvui->ellips[i].ellips_l, atom) && (j == drvui->ellips[i].ellips_n || j == -1)) { trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); strcpy (drvui->ellips[i].ellips_col, color); /* copy color */ drvui->ellips[i].ell_type = 1001; drvui->ellips[i].save_el_number = j; } } for (j = 0; j < (int) strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < (int) strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } if (ellipsoids->Use_Cutouts->value () != 0) { drvui->El_Cutout = 1; strcpy (string, ellipsoids->Cutout_Color->value ()); if (!strlen (string)) strcpy (string, "Gray20"); trim_string (string, 40); strcpy (drvui->Cutout_color, string); strcpy (string, ellipsoids->Axis_Color->value ()); // Get ellipsoid axis color trim_string (string, 40); if (!strlen (string)) strcpy (string, "Gray20"); strcpy (drvui->Ellipaxis_color, string); } else { strcpy (drvui->Cutout_color, ""); drvui->El_Cutout = 0; } if (ellipsoids->Show_Ellipsoids->value () != 0) drvui->do_ellipsoids = 1; else drvui->do_ellipsoids = 0; drvui->Ellipaxis_width = (float) atof (ellipsoids->Axis_Width->value ()); Update_Str (0); Generate_Drawing (0); if (*save != 3) { Save_Working_Copy (); ellipsoids->Instr2->hide (); } if (*save == 1) { ellipsoids->Ellips_Window->hide (); } Fl::redraw (); // update the screen } void Edit_LonePair_cb (void) { // Callback routine to show the Lone-Pair Parameter screen and load the widgets on that page char string[100]; static int one = 1; static int zero = 0; int i; int y = 50; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } /* if (!natom) { // No atoms, no lone-pairs... Error_Box("This structure file does not contain any atoms."); return; } */ Save_Working_Copy (); if (!LonePairs) { LonePairs = new LonePairParam; // new instance of the lone-pair parameters LonePairs->LonePair_Edit_Window = new Fl_Window (50, y, 520, 350, "Edit Lone-Pair Parameters"); LonePairs->LonePair_Edit_Window-> callback ((Fl_Callback *) Edit_Lone_Pair_Close_cb); if (drvui->max_frame > 1) { Flu_Combo_List *o = LonePairs->Frame_No = new Flu_Combo_List (220, y - 25, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (LonePair_Frame_Combo_cb); o->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); } y += 25; LonePairs->LonePair_Edit = new Fl_Text_Editor (25, y, 460, 75, "From #e Height Rad 1 Rad 2 Color "); LonePairs->LonePairBuffer = new Fl_Text_Buffer; LonePairs->LonePairBuffer-> add_modify_callback ((Fl_Text_Modify_Cb) Modify_LonePair_cb, (void *) NULL); LonePairs->LonePair_Edit->textfont (FL_COURIER); LonePairs->LonePair_Edit->textsize (12); LonePairs->LonePair_Edit->buffer (LonePairs->LonePairBuffer); LonePairs->LonePair_Edit->labelfont (FL_COURIER_BOLD); y += 85; LonePairs->LonePairInst = new Fl_Output (135, y, 250, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); LonePairs->LonePairInst->hide (); LonePairs->LonePairInst->align (FL_ALIGN_BOTTOM); LonePairs->LonePairInst1 = new Fl_Output (135, y, 250, 0, "Highlight text above " "or double click to edit line"); LonePairs->LonePairInst1->hide (); LonePairs->LonePairInst1->align (FL_ALIGN_BOTTOM); y += 40; Flu_Combo_List *o = LonePairs->LonePair_Combo = new Flu_Combo_List (20, y, 50, 25, "From"); o->align (FL_ALIGN_TOP); o->labelfont (1); o->callback (Lone_Pair_Combo_cb); Fl_Input *op = LonePairs->Number = new Fl_Input (80, y, 50, 25, "No. Elec."); op->align (FL_ALIGN_TOP); op->labelfont (1); op->callback (Lone_Pair_Combo_cb); Fl_Input *oq = LonePairs->Height = new Fl_Input (140, y, 50, 25, "Height"); oq->align (FL_ALIGN_TOP); oq->labelfont (1); oq->callback (Lone_Pair_Combo_cb); Fl_Input *m = LonePairs->Radius1 = new Fl_Input (200, y, 50, 25, "Rad. 1"); m->align (FL_ALIGN_TOP); m->labelfont (1); Fl_Input *os = LonePairs->Radius2 = new Fl_Input (260, y, 50, 25, "Rad. 2"); os->align (FL_ALIGN_TOP); os->labelfont (1); os->callback (Lone_Pair_Combo_cb); Flu_Combo_List *ot = LonePairs->LonePair_Color = new Flu_Combo_List (320, y, 160, 25, "Color"); ot->align (FL_ALIGN_TOP); Load_Color_Combo (ot); ot->labelfont (1); ot->callback (Lone_Pair_Combo_cb); y += 30; Fl_Button *om = LonePairs->LonePair_Add = new Fl_Button (180, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Lone_Pair_Add_cb, &one); om->deactivate (); Fl_Button *pm = LonePairs->LonePair_Remove = new Fl_Button (270, y, 70, 25, "Remove"); pm->callback ((Fl_Callback *) New_Lone_Pair_Add_cb, &zero); pm->deactivate (); y += 30; LonePairs->LonePairInst2 = new Fl_Output (25, y, 470, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); LonePairs->LonePairInst2->hide (); LonePairs->LonePairInst2->align (FL_ALIGN_BOTTOM); y += 30; Fl_Button *r = new Fl_Button (125, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Lone_Pair_Close_cb); Fl_Button *s = new Fl_Button (325, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Lone_Pair_Save_cb, &one); Fl_Button *a = new Fl_Button (225, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Lone_Pair_Save_cb, &zero); #if !defined (WIN32) && !defined (__APPLE__) LonePairs->LonePair_Edit_Window->icon ((char *) drvui->icon); #endif LonePairs->LonePair_Edit_Window->end (); } LonePair_Frame_Combo_cb (NULL, NULL); LonePairs->LonePair_Edit_Window->show (); } void Edit_Lone_Pair_Close_cb (void) { drvui->destroy |= LONEPAIR; LonePairs->LonePair_Edit_Window->hide (); Restore_Working_Copy (); Generate_Drawing (1); } void Edit_Lone_Pair_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Lone Pairs screen char atom[4], color[40], widget[16382]; int i = 0; int no = 0; unsigned int j, k; float height, d1, d2; int Frame_No = 1; char *selection; if (drvui->max_frame > 1) { Frame_No = atoi (LonePairs->Frame_No->value ()); for (i = 1, j = 1; i < drvui->ncone; i++) { // copy parameters for other frames to if (drvui->cones[i].cone_fn != Frame_No) { // start of list if ((int) j != i) { drvui->cones[j].cone_height = drvui->cones[i].cone_height; drvui->cones[j].cone_fn = drvui->cones[i].cone_fn; strncpy (drvui->cones[j].col_cone, drvui->cones[i].col_cone, 25); strncpy (drvui->cones[j].cone_l1, drvui->cones[i].cone_l1, 4); drvui->cones[j].cone_max = drvui->cones[i].cone_max; drvui->cones[j].cone_min = drvui->cones[i].cone_min; } j++; } } i = j - 1; } drvui->Str_File_Changed = 1; selection = LonePairs->LonePairBuffer->text (); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { i = 0; strcpy (widget, ""); LonePairs->LonePairBuffer->text (widget); } else { while (strlen (widget) > 10) { i++; sscanf (widget, " %s %d %f %f %f %s", atom, &no, &height, &d1, &d2, color); strncpy (drvui->cones[i].cone_l1, atom, 4); drvui->cones[i].numlonepairs = no; drvui->cones[i].cone_height = height; drvui->cones[i].cone_min = d1; drvui->cones[i].cone_max = d2; trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); strcpy (drvui->cones[i].col_cone, color); drvui->cones[i].cone_fn = Frame_No; for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } drvui->ncone = i + 1; Update_Str (0); Generate_Drawing (0); if (*save != 3) { Save_Working_Copy (); LonePairs->LonePairInst2->hide (); } if (*save == 1) { LonePairs->LonePair_Edit_Window->hide (); } Fl::redraw (); } void Edit_Maps_cb (void) { // Callback routine to show the Map Parameter screen and load the widgets on that page char string[128]; static int one = 1; int y; int i; int wh; char widget[2048]; char type[6]; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } Save_Working_Copy (); if (!Maps) { char title[30]; if (drvui->Fourier2d) strcpy (title, "Edit 2D Map parameters"); else strcpy (title, "Edit 3D Map Parameters"); Maps = new MapsParam; // new instance of the map parameters wh = 550; if (drvui->modulated) wh += 55; if (drvui->max_frame > 1) wh += 60; Maps->Maps_Edit_Window = new Fl_Window (50, 50, 500, wh, title); Maps->Maps_Edit_Window->callback ((Fl_Callback *) Edit_Maps_Close_cb); y = 30; if (drvui->max_frame > 1) { Maps->Frame_No = new Flu_Combo_List (220, y, 75, 25, "Frame No."); Maps->Frame_No->align (FL_ALIGN_TOP); Maps->Frame_No->callback (Maps_Frame_Combo_cb); Maps->Frame_No->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); Maps->Frame_No->list.add (string); } Maps->Frame_No->pop_height (20 * drvui->max_frame); Maps->Frame_No->value ("1"); y += 50; } Maps->Filename = new Fl_Output (10, y, 260, 25, "Map Filename"); Maps->Filename->align (FL_ALIGN_TOP); Maps->Filename->color ((Fl_Color) 17); Maps->Filename->labelfont (FL_COURIER_BOLD); Maps->Map_Browse = new Fl_Button (280, y, 70, 25, "Browse"); Maps->Map_Browse->tooltip ("Browse for new Fourier file."); Maps->Map_Browse->callback ((Fl_Callback *) Browse_Map_File_cb); Maps->MapType = new Flu_Combo_List (360, y, 130, 25, "File Type"); Maps->MapType->align (FL_ALIGN_TOP); Maps->MapType->list.add ("GSAS - grd"); Maps->MapType->list.add ("JANA - stf"); Maps->MapType->list.add ("WIEN - w2k"); Maps->MapType->list.add ("VASP - vsp"); Maps->MapType->list.add ("FullProf - flp"); Maps->MapType->list.add ("CIF FoFc - fcf"); Maps->MapType->list.add ("O Format - dn6"); Maps->MapType->list.add ("JANA FoFc - m80"); Maps->MapType->list.add ("Exciting - exc"); Maps->MapType->list.add ("JANA - m81"); Maps->MapType->list.add ("XCrysDen - xsf"); Maps->MapType->pop_height (120); Maps->MapType->labelfont (FL_COURIER_BOLD); Maps->MapType->color ((Fl_Color) 17); Maps->MapType->callback ((Fl_Callback *) MapType_cb); y += 40; Maps->Map_Info = new Fl_Button (20, y - 10, 110, 25, "Show Map Info"); Maps->Map_Info->tooltip ("Display header information from Fourier file."); Maps->Map_Info->callback ((Fl_Callback *) Map_Info_cb); Maps->MapCalc = new Fl_Button (20, y + 25, 110, 25, "Save Calc Map"); Maps->MapCalc->tooltip ("Save Calculated 'fcf' Map in 'grd' format"); Maps->MapCalc->callback ((Fl_Callback *) Write_Map_cb); Maps->MapCalcType = new Flu_Combo_List (20, y + 70, 110, 25, "Calc Type"); Maps->MapCalcType->align (FL_ALIGN_TOP); Maps->MapCalcType->list.add ("Fo"); Maps->MapCalcType->list.add ("Fc"); Maps->MapCalcType->list.add ("Fo-Fc"); Maps->MapCalcType->list.add ("2Fo-Fc"); Maps->MapCalcType->list.add ("Fo2"); Maps->MapCalcType->pop_height (80); Maps->MapCalcType->color ((Fl_Color) 17); if (Map_Info.map_type == 0) Maps->MapCalcType->value ("Fo"); else if (Map_Info.map_type == 1) Maps->MapCalcType->value ("Fc"); else if (Map_Info.map_type == 2) Maps->MapCalcType->value ("Fo-Fc"); else if (Map_Info.map_type == 3) Maps->MapCalcType->value ("2Fo-Fc"); else if (Map_Info.map_type == 4) Maps->MapCalcType->value ("Fo2"); Maps->Resolution = new Fl_Input (20, y + 110, 110, 25, "Resolution"); Maps->Resolution->align (FL_ALIGN_TOP); sprintf(widget, "%i", Map_Info.res); Maps->Resolution->value(widget); y += 15; strcpy (widget, ""); Maps->MapsBuffer = new Fl_Text_Buffer; Maps->MapsBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Maps_cb, (void *) NULL); if (!drvui->Fourier2d) { Fl_Text_Editor *o = new Fl_Text_Editor (150, y, 300, 120, "Level Type Color "); o->labelfont (FL_COURIER_BOLD); o->textfont (FL_COURIER); o->buffer (Maps->MapsBuffer); } else { Fl_Text_Editor *o = new Fl_Text_Editor (150, y, 300, 120, "Lower Step Upper Color "); o->labelfont (FL_COURIER_BOLD); o->textfont (FL_COURIER); o->buffer (Maps->MapsBuffer); } Maps->MapsInstr = new Fl_Output (20, y + 130, 450, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Maps->MapsInstr->hide (); Maps->MapsInstr->align (FL_ALIGN_BOTTOM); Maps->MapsInstr1 = new Fl_Output (70, y + 130, 450, 0, "Highlight text above " "or double click to edit line"); Maps->MapsInstr1->align (FL_ALIGN_BOTTOM); y += 160; if (!drvui->Fourier2d) { Maps->Level = new Fl_Input (80, y, 70, 25, "Contour Level"); Maps->Level->align (FL_ALIGN_BOTTOM); Maps->Level->callback ((Fl_Callback *) New_Map_Input_cb); Maps->Type = new Flu_Combo_List (170, y, 90, 25, "Type"); Maps->Type->align (FL_ALIGN_BOTTOM); Maps->Type->callback ((Fl_Callback *) New_Map_Input_cb); Maps->Type->list.add ("mesh"); Maps->Type->list.add ("solid"); Maps->Type->pop_height (40); } else { Maps->Level = new Fl_Input (40, y, 70, 25, "Lower"); Maps->Level->align (FL_ALIGN_BOTTOM); Maps->Level->callback ((Fl_Callback *) New_Map_Input_cb); Maps->Step = new Fl_Input (120, y, 70, 25, "Step"); Maps->Step->align (FL_ALIGN_BOTTOM); Maps->Step->callback ((Fl_Callback *) New_Map_Input_cb); Maps->Top = new Fl_Input (200, y, 70, 25, "Upper"); Maps->Top->align (FL_ALIGN_BOTTOM); Maps->Top->callback ((Fl_Callback *) New_Map_Input_cb); } Maps->Color = new Flu_Combo_List (280, y, 160, 25, "Color"); Load_Color_Combo (Maps->Color); Maps->Color->align (FL_ALIGN_TOP); Maps->Color->callback ((Fl_Callback *) New_Map_Input_cb); Load_Color_Combo (Maps->Color); Maps->Color->align (FL_ALIGN_BOTTOM); y += 45; Fl_Button *om; Fl_Button *mm; om = Maps->Add_Button = new Fl_Button (180, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Map_Add_cb, &one); om->tooltip ("When active, press to transfer data in boxes to window above"); om->deactivate (); mm = Maps->Remove_Button = new Fl_Button (270, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_Map_Add_cb, &zero); mm->tooltip ("When active, press to remove highlighted line."); mm->deactivate (); y += 30; Maps->MapsInstr2 = new Fl_Output (25, y, 450, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Maps->MapsInstr2->hide (); Maps->MapsInstr2->align (FL_ALIGN_BOTTOM); y += 30; Maps->XMin = new Fl_Input (80, y, 100, 25, "XMin"); Maps->XMin->align (FL_ALIGN_BOTTOM); Maps->XMin->color ((Fl_Color) 17); Maps->YMin = new Fl_Input (200, y, 100, 25, "YMin"); Maps->YMin->align (FL_ALIGN_BOTTOM); Maps->YMin->color ((Fl_Color) 17); Maps->ZMin = new Fl_Input (320, y, 100, 25, "ZMin"); Maps->ZMin->align (FL_ALIGN_BOTTOM); Maps->ZMin->color ((Fl_Color) 17); y += 55; Maps->XMax = new Fl_Input (80, y, 100, 25, "XMax"); Maps->XMax->align (FL_ALIGN_BOTTOM); Maps->XMax->color ((Fl_Color) 17); Maps->YMax = new Fl_Input (200, y, 100, 25, "YMax"); Maps->YMax->align (FL_ALIGN_BOTTOM); Maps->YMax->color ((Fl_Color) 17); Maps->ZMax = new Fl_Input (320, y, 100, 25, "ZMax"); Maps->ZMax->align (FL_ALIGN_BOTTOM); Maps->ZMax->color ((Fl_Color) 17); y += 55; if (drvui->modulated) { Maps->X4 = new Flu_Spinner (110, y, 50, 25, "x4"); Maps->X4->value (x4Val); Maps->X4->minimum (Map_Info.x4lim[0]); Maps->X4->maximum (Map_Info.x4lim[1]); Maps->X4->step (x4step); Maps->X4->callback ((Fl_Callback *) Edit_Maps_Save_cb, &zero); if (x4step < 0.001) Maps->X4->deactivate (); Maps->X5 = new Flu_Spinner (230, y, 50, 25, "x5"); Maps->X5->value (x5Val); Maps->X5->minimum (Map_Info.x5lim[0]); Maps->X5->maximum (Map_Info.x5lim[1]); Maps->X5->step (x5step); Maps->X5->callback ((Fl_Callback *) Edit_Maps_Save_cb, &zero); if (x5step < 0.001) Maps->X5->deactivate (); Maps->X6 = new Flu_Spinner (350, y, 50, 25, "x6"); Maps->X6->value (x6Val); Maps->X6->minimum (Map_Info.x6lim[0]); Maps->X6->maximum (Map_Info.x6lim[1]); Maps->X6->step (x6step); Maps->X6->callback ((Fl_Callback *) Edit_Maps_Save_cb, &zero); if (x6step < 0.001) Maps->X6->deactivate (); y += 55; } Fl_Button *q = new Fl_Button (195, y, 130, 25, "Edit 2D Map Slice"); q->tooltip("Choose 2D slice through arbitrary pplane"); q->callback((Fl_Callback *) Edit_Slice_cb); y += 45; Fl_Button *r = new Fl_Button (125, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Maps_Close_cb); Fl_Button *s = new Fl_Button (325, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Maps_Save_cb, &one); Fl_Button *a = new Fl_Button (225, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Maps_Save_cb, &zero); #if !defined (WIN32) && !defined (__APPLE__) Maps->Maps_Edit_Window->icon ((char *) drvui->icon); #endif } strcpy (widget, ""); for (i = 1; i <= drvui->numOfFourierContours; i++) { // fill in the widgets if (!drvui->Fourier2d) { if (drvui->fourier[i].FourierContourSolid) strcpy (type, "solid"); else strcpy (type, "mesh "); sprintf (string, "%8.3f %6s %s\n", drvui->fourier[i].FourierContourLevel, type, drvui->fourier[i].FourierContourColor); } else { sprintf (string, "%7.3f %7.3f %7.3f %s\n", drvui->fourier[i].FourierContourLevel, drvui->fourier[i].FourierContourStep, drvui->fourier[i].FourierContourTop, drvui->fourier[i].FourierContourColor); } strcat (widget, string); } Maps->MapsBuffer->text (widget); if (ReadFourMap) { if (FourierMapType == 1) Maps->MapType->value ("GSAS - grd"); if (FourierMapType == 2) Maps->MapType->value ("JANA - stf"); if (FourierMapType == 3) Maps->MapType->value ("WIEN - w2k"); if (FourierMapType == 4) Maps->MapType->value ("VASP - vsp"); if (FourierMapType == 5) Maps->MapType->value ("FullProf - flp"); if (FourierMapType == 6) Maps->MapType->value ("CIF FoFc - fcf"); if (FourierMapType == 7) Maps->MapType->value ("O Format - dn6"); if (FourierMapType == 8) Maps->MapType->value ("JANA FoFc - m80"); if (FourierMapType == 9) Maps->MapType->value ("Exciting - exc"); if (FourierMapType == 10) Maps->MapType->value ("JANA - m81"); if (FourierMapType == 11) Maps->MapType->value ("XCrysDen - xsf"); Maps->Filename->value (FourierFileName); Maps_Frame_Combo_cb (NULL, NULL); } Maps->MapsInstr1->show (); Maps->Maps_Edit_Window->end (); Maps->Maps_Edit_Window->show (); MapType_cb (); } void Edit_Maps_Close_cb (void) { Maps->Maps_Edit_Window->~Fl_Window (); // this window needs to be deleted delete (Maps->Maps_Edit_Window); // not just killed (2d/3d nature might change) delete (Maps->MapsBuffer); delete (Maps); Maps = NULL; Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Maps_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Maps screen char type[5], color[40], widget[16382]; unsigned int j, k; int i = 0; int Frame_No = 1; float level, step, top; char *selection = Maps->MapsBuffer->text (); if (drvui->max_frame > 1) Frame_No = atoi (Maps->Frame_No->value ()); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { drvui->numOfFourierContours = 0; strcpy (widget, ""); Maps->MapsBuffer->text (widget); } else { while (strlen (widget) > 10) { i++; if (drvui->Fourier2d) sscanf (widget, "%f %f %f %s", &level, &step, &top, color); else sscanf (widget, "%f %s %s", &level, type, color); trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); drvui->fourier[i].FourierContourLevel = level; if (!drvui->Fourier2d) { if (strncmp (type, "mesh", 4) == 0) drvui->fourier[i].FourierContourSolid = 0; else drvui->fourier[i].FourierContourSolid = 1; } else { drvui->fourier[i].FourierContourStep = step; drvui->fourier[i].FourierContourTop = top; } strcpy (drvui->fourier[i].FourierContourColor, color); drvui->numOfFourierContours = i; for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } strcpy (widget, Maps->Filename->value ()); if (strcmp (widget, FourierFileName)) { strcpy (FourierFileName, widget); // File name changed if (FourierPt) { free (FourierPt); FourierPt = NULL; } } if (!strcmp (Maps->MapType->value (), "GSAS - grd")) FourierMapType = 1; if (!strcmp (Maps->MapType->value (), "JANA - stf")) FourierMapType = 2; if (!strcmp (Maps->MapType->value (), "WIEN - w2k")) FourierMapType = 3; if (!strcmp (Maps->MapType->value (), "VASP - vsp")) FourierMapType = 4; if (!strcmp (Maps->MapType->value (), "FullProf - flp")) FourierMapType = 5; if (!strcmp (Maps->MapType->value (), "CIF FoFc - fcf")) FourierMapType = 6; if (!strcmp (Maps->MapType->value (), "O Format - dn6")) FourierMapType = 7; if (!strcmp (Maps->MapType->value (), "JANA FoFc - m80")) FourierMapType = 8; if (!strcmp (Maps->MapType->value (), "Exciting - exc")) FourierMapType = 9; if (!strcmp (Maps->MapType->value (), "JANA - m81")) FourierMapType = 10; if (!strcmp (Maps->MapType->value (), "XCrysDen - xsf")) FourierMapType = 11; sscanf (Maps->XMin->value (), "%f", &drvui->frames[Frame_No].map_lim[0]); sscanf (Maps->YMin->value (), "%f", &drvui->frames[Frame_No].map_lim[1]); sscanf (Maps->ZMin->value (), "%f", &drvui->frames[Frame_No].map_lim[2]); sscanf (Maps->XMax->value (), "%f", &drvui->frames[Frame_No].map_lim[3]); sscanf (Maps->YMax->value (), "%f", &drvui->frames[Frame_No].map_lim[4]); sscanf (Maps->ZMax->value (), "%f", &drvui->frames[Frame_No].map_lim[5]); if (FourierMapType == 6 || FourierMapType == 8) { if (const char *temp = Maps->MapCalcType->value ()) { int i = 0; if (!strcmp (temp, "Fo")) i = 0; else if (!strcmp (temp, "Fc")) i = 1; else if (!strcmp (temp, "Fo-Fc")) i = 2; else if (!strcmp (temp, "2Fo-Fc")) i = 3; if (i != Map_Info.map_type) { Map_Info.map_type = i; Map_Info.info_valid = 0; if (FourierPt) { free (FourierPt); FourierPt = NULL; } } } } i = Map_Info.res; sscanf (Maps->Resolution->value (), "%i", &Map_Info.res); if (Map_Info.res <= 0) { Map_Info.res = 1; Maps->Resolution->value("1"); } if ((int)i != Map_Info.res) { if (FourierPt) { free (FourierPt); FourierPt = NULL; } } if (drvui->modulated) { if (x4step > 0.0f) drvui->frames[Frame_No].map_lim[6] = (float) Maps->X4->value (); if (x5step > 0.0f) drvui->frames[Frame_No].map_lim[7] = (float) Maps->X5->value (); if (x6step > 0.0f) drvui->frames[Frame_No].map_lim[8] = (float) Maps->X6->value (); } drvui->Str_File_Changed = 1; if (*save != 3) { Save_Working_Copy (); Maps->MapsInstr2->hide (); } if (*save == 1) { Fl::delete_widget (Maps->Maps_Edit_Window); // Maps->Maps_Edit_Window->~Fl_Window(); // this window needs to be deleted // delete(Maps->Maps_Edit_Window); // not just killed (2d/3d nature might change) // delete(Maps->MapsBuffer); delete (Maps); Maps = NULL; } Update_Str (0); Generate_Drawing (0); Fl::redraw (); } void Edit_Parmeters_cb (void) { // Callback routine to show the Edit Parameter screen and load the widgets on that page char string[40]; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } if (!edtprm) { edtprm = new EditScreen; // Create the screen if (!Omit->nomits) { edtprm->ClearLastOmit->deactivate (); edtprm->ClearOmit->deactivate (); } #if !defined (WIN32) && !defined (__APPLE__) edtprm->editWindow->icon ((char *) drvui->icon); #endif edtprm->show (); // show it } sprintf (string, "%6.1f", printdist); // load the bond limit distance widget edtprm->List->value (string); sprintf (string, "%5.2f", Magnification); // Magnification widget edtprm->Magnification->value (string); if (drvui->noshadow) edtprm->NoShadow->set (); if (Labels == 0) edtprm->NoLabels->set (); if (domolcomp) { sprintf (string, "%5.2f", drvui->mol_d); edtprm->Mol_Comp_Dist->value (string); // Molecule completion stuff edtprm->MolCompButton->set (); // set check button } sprintf (string, "%6.3f", DepthCue); edtprm->DepthCue->value (string); // Depth Cue widget Load_Color_Combo (edtprm->Cell_Edge_Color); edtprm->Cell_Edge_Color->value (drvui->col_cell); // load cell axis line color sprintf (string, "%6.3f", rad_cell); edtprm->Cell_Edge_Width->value (string); // and width sprintf (string, "%6.2f", drvui->polylimit); // load polyhedral limit edtprm->Poly_Limit->value (string); sprintf (string, "%7.2f", drvui->Phong_Value); // load phong value edtprm->Phong_Refl->value (string); sprintf (string, "%7.0f", drvui->Phong_Size); // and size edtprm->Phong_Size->value (string); sprintf (string, "%6.2f", drvui->ambient); // load default POV ambient, edtprm->Ambient_Finish->value (string); sprintf (string, "%6.2f", drvui->diffuse); // diffuse, edtprm->Diffuse_Finish->value (string); sprintf (string, "%6.2f", drvui->specular); // specular finish and edtprm->Specular_Finish->value (string); sprintf (string, "%6.2f", drvui->roughness); // surface roughness edtprm->Finish_Roughness->value (string); strcpy (string, drvui->col_bg); // load background color Load_Color_Combo (edtprm->Background_Color); edtprm->Background_Color->value (string); sprintf (string, "%.3f", drvui->label_scale); edtprm->Label_Scale->value (string); edtprm->editWindow->show (); } void Edit_Parmeters_Close_cb (Fl_Button *, void *) { // callback routine when the 'close' button is pushed edtprm->editWindow->hide (); // hide the window Fl::redraw (); // update the screen } void Edit_Parmeters_Save_cb (Fl_Button *, int *tosave) { // callback routine when 'save' or 'apply' button is pressed on the Edit Parameter screen Magnification = (float) atof (edtprm->Magnification->value ()); // extract data from widgets printdist = (float) atof (edtprm->List->value ()); DepthCue = (float) atof (edtprm->DepthCue->value ()); drvui->label_scale = (float) atof (edtprm->Label_Scale->value ()); strcpy (drvui->col_cell, edtprm->Cell_Edge_Color->value ()); trim_string (drvui->col_cell, 39); if (!strlen (drvui->col_cell)) strcpy (drvui->col_cell, "White"); rad_cell = (float) atof (edtprm->Cell_Edge_Width->value ()); drvui->polylimit = (float) atof (edtprm->Poly_Limit->value ()); drvui->Phong_Value = (float) atof (edtprm->Phong_Refl->value ()); drvui->Phong_Size = (float) atof (edtprm->Phong_Size->value ()); drvui->ambient = (float) atof (edtprm->Ambient_Finish->value ()); drvui->diffuse = (float) atof (edtprm->Diffuse_Finish->value ()); drvui->specular = (float) atof (edtprm->Specular_Finish->value ()); drvui->roughness = (float) atof (edtprm->Finish_Roughness->value ()); strcpy (drvui->col_bg, edtprm->Background_Color->value ()); trim_string (drvui->col_bg, 39); if (!strlen (drvui->col_bg)) strcpy (drvui->col_bg, "White"); drvui->noshadow = 0; if (edtprm->NoShadow->value ()) drvui->noshadow = 1; Labels = 1; if (edtprm->NoLabels->value ()) { int i, j = 1, k, l; Labels = 0; for (i = 1; i < drvui->nlabel; i++) { if (!strcmp (drvui->labels[i].label_label, "a")) drvui->labels[i].label_fn = 0; if (!strcmp (drvui->labels[i].label_label, "b")) drvui->labels[i].label_fn = 0; if (!strcmp (drvui->labels[i].label_label, "c")) drvui->labels[i].label_fn = 0; if (!strcmp (drvui->labels[i].label_label, "o")) drvui->labels[i].label_fn = 0; if (!strcmp (drvui->labels[i].label_label, "triple_vect")) drvui->labels[i].label_fn = 0; } for (i = 1; i < drvui->nlabel; i++) { if (drvui->labels[i].label_fn > 0) j++; if (j != i) { l = j; for (k = i + 1; k < drvui->nlabel; k++) { drvui->labels[l].label_fn = drvui->labels[k].label_fn; strcpy (drvui->labels[l].label_label, drvui->labels[k].label_label); drvui->labels[l].label_x[0] = drvui->labels[k].label_x[0]; drvui->labels[l].label_x[1] = drvui->labels[k].label_x[1]; drvui->labels[l++].label_x[2] = drvui->labels[k].label_x[2]; } } } drvui->nlabel = j; } else { label_cell (); } if (edtprm->MolCompButton->value () != 0) { float temp; temp = (float) atof (edtprm->Mol_Comp_Dist->value ()); if (temp > 3.5f) { char string[100]; sprintf (string, "A molecular completion distance of %5.2f is very\n" "large. Are you sure you wish to continue?", temp); if (!fl_choice (string, "No", "Yes", NULL)) return; } drvui->mol_d = temp; domolcomp = 1; } else { drvui->mol_d = 0.0; domolcomp = 0; } if (edtprm->ClearOmit->value () != 0) { Omit->nomits = 0; // dump the omit list if ClearOmit button checked edtprm->ClearOmit->value (0); // and disarm the checkbutton afterwards edtprm->ClearLastOmit->deactivate (); edtprm->ClearOmit->deactivate (); } drvui->Str_File_Changed = 1; Update_Str (0); // update the 'str' file Generate_Drawing (0); // regenerate the drawing if (*tosave) { edtprm->editWindow->hide (); // hide the window if 'save' } Fl::redraw (); // update the screen } void Edit_Polyhedra_cb (void) { // callback routine to load polyhedra edit screen char string[100]; static int one = 1; static int zero = 0; int i; int y = 5; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } /* if (!natom) { // No atoms, no polyhedra... Error_Box("This structure file does not contain any atoms."); return; } */ Save_Working_Copy (); if (!Polyhedra) { Polyhedra = new PolyParam; // new instance of the polyhedra parameters Polyhedra->Polyhedra_Edit_Window = new Fl_Window (50, 0, 560, 560, "Edit Polyhedral/Plane Parameters"); Polyhedra->Polyhedra_Edit_Window-> callback ((Fl_Callback *) Edit_Polyhedra_Close_cb); if (drvui->max_frame > 1) { Flu_Combo_List *o = Polyhedra->Frame_No = new Flu_Combo_List (220, y, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (Polyhedra_Frame_Combo_cb); o->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); } y += 50; Polyhedra->Polyhedra_Edit = new Fl_Text_Editor (25, y, 450, 95, " Type From To Min d Max d Color "); Polyhedra->PolyhedraBuffer = new Fl_Text_Buffer; Polyhedra->PolyhedraBuffer-> add_modify_callback ((Fl_Text_Modify_Cb) Modify_Polyhedra_cb, (void *) NULL); Polyhedra->Polyhedra_Edit->textfont (FL_COURIER); Polyhedra->Polyhedra_Edit->textsize (12); Polyhedra->Polyhedra_Edit->buffer (Polyhedra->PolyhedraBuffer); Polyhedra->Polyhedra_Edit->labelfont (FL_COURIER_BOLD); y += 105; Polyhedra->PolyInstr = new Fl_Output (135, y, 250, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Polyhedra->PolyInstr->hide (); Polyhedra->PolyInstr->align (FL_ALIGN_BOTTOM); Polyhedra->PolyInstr1 = new Fl_Output (135, y, 250, 0, "Highlight text above " "or double click to edit line"); Polyhedra->PolyInstr1->hide (); Polyhedra->PolyInstr1->align (FL_ALIGN_BOTTOM); y += 40; Polyhedra->New_Polyhedra_From = new Fl_Input (20, y, 50, 25, "From"); Polyhedra->New_Polyhedra_From->align (FL_ALIGN_TOP); Polyhedra->New_Polyhedra_From->labelfont (1); Fl_Input *op = Polyhedra->New_Polyhedra_To = new Fl_Input (80, y, 50, 25, "To"); op->align (FL_ALIGN_TOP); op->callback ((Fl_Callback *) New_Polyhedra_Input_cb); op->labelfont (1); Fl_Input *m = Polyhedra->New_Polyhedra_Min = new Fl_Input (140, y, 50, 25, "Min d"); m->align (FL_ALIGN_TOP); m->callback ((Fl_Callback *) New_Polyhedra_Input_cb); m->labelfont (1); Fl_Input *os = Polyhedra->New_Polyhedra_Max = new Fl_Input (200, y, 50, 25, "Max d"); os->align (FL_ALIGN_TOP); os->callback ((Fl_Callback *) New_Polyhedra_Input_cb); os->labelfont (1); Flu_Combo_List *ot = Polyhedra->New_Polyhedra_Color = new Flu_Combo_List (260, y, 160, 25, "Color"); ot->align (FL_ALIGN_TOP); ot->callback ((Fl_Callback *) New_Polyhedra_Input_cb); ot->labelfont (1); Load_Color_Combo (ot); Fl_Input *ou = Polyhedra->New_Polyhedra_Transp = new Fl_Input (430, y, 50, 25, "Transp."); ou->callback ((Fl_Callback *) New_Polyhedra_Input_cb); ou->align (FL_ALIGN_TOP); ou->labelfont (1); y += 40; Polyhedra->Edge_Radius = new Fl_Input (150, y, 100, 25, "Edge Radius"); Polyhedra->Edge_Radius->align (FL_ALIGN_TOP); Polyhedra->Edge_Radius->labelfont (1); Polyhedra->Edge_Color = new Flu_Combo_List (270, y, 120, 25, "Edge Color"); Polyhedra->Edge_Color->align (FL_ALIGN_TOP); Polyhedra->Edge_Color->labelfont (1); Load_Color_Combo (Polyhedra->Edge_Color); Polyhedra->Edge_Color->value (drvui->col_edge); sprintf (string, "%6.3f", drvui->rad_edge); Polyhedra->Edge_Radius->value (string); y += 40; Fl_Button *om = Polyhedra->New_Polyhedra_Add = new Fl_Button (180, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Polyhedra_Add_cb, &one); om->tooltip ("When active, press to transfer data in boxes to window above"); om->deactivate (); Fl_Button *mm = Polyhedra->New_Polyhedra_Remove = new Fl_Button (270, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_Polyhedra_Add_cb, &zero); mm->tooltip ("When active, press to remove highlighted line."); mm->deactivate (); y += 30; Polyhedra->PolyInstr2 = new Fl_Output (25, y, 470, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Polyhedra->PolyInstr2->hide (); Polyhedra->PolyInstr2->align (FL_ALIGN_BOTTOM); y += 40; Fl_Group *qq = new Fl_Group (30, y, 150, 90, "Polyhedra/Plane Type"); qq->labelfont (1); qq->box (FL_THIN_UP_BOX); Polyhedra->Polysz = new Fl_Radio_Button (40, y + 10, 12, 12, "Polysz (PS) Style"); Polyhedra->Polysz->type (102); Polyhedra->Polysz->selection_color ((Fl_Color) 1); Polyhedra->Polysz->align (FL_ALIGN_RIGHT); Polyhedra->Polysz->set (); Polyhedra->Polyvert = new Fl_Radio_Button (40, y + 30, 12, 12, "Polyvert (PV) Style"); Polyhedra->Polyvert->type (102); Polyhedra->Polyvert->selection_color ((Fl_Color) 1); Polyhedra->Polyvert->align (FL_ALIGN_RIGHT); Polyhedra->Polyshell = new Fl_Radio_Button (40, y + 50, 12, 12, "Shell (SH) Style"); Polyhedra->Polyshell->type (102); Polyhedra->Polyshell->selection_color ((Fl_Color) 1); Polyhedra->Polyshell->align (FL_ALIGN_RIGHT); Polyhedra->Plane = new Fl_Radio_Button (40, y + 70, 12, 12, "Plane (PL) Style"); Polyhedra->Plane->type (102); Polyhedra->Plane->selection_color ((Fl_Color) 1); Polyhedra->Plane->align (FL_ALIGN_RIGHT); qq->end (); Flu_Combo_List *o = Polyhedra->Polyhedra_Combo = new Flu_Combo_List (200, y, 100, 25, "'From' Atom"); o->align (FL_ALIGN_TOP); o->labelfont (1); o->callback (Polyhedra_Combo_cb); Fl_Text_Editor *p = new Fl_Text_Editor (310, y, 200, 100, "'To' Atoms & Distances"); p->textfont (FL_COURIER); p->textsize (14); p->align (FL_ALIGN_TOP); p->labelfont (1); Polyhedra->Polyhedra_Output_Buffer = new Fl_Text_Buffer; Polyhedra->Polyhedra_Output_Buffer-> add_modify_callback ((Fl_Text_Modify_Cb) Modify_Polyhedra_Distance_cb, (void *) NULL); p->buffer (Polyhedra->Polyhedra_Output_Buffer); y += 120; Polyhedra->Def_Edge_Radius = new Fl_Input (145, y, 100, 25, "Default Edge Radius"); Polyhedra->Def_Edge_Radius->align (FL_ALIGN_TOP); Polyhedra->Def_Edge_Radius->labelfont (1); Polyhedra->Def_Edge_Color = new Flu_Combo_List (275, y, 120, 25, "Default Edge Color"); Polyhedra->Def_Edge_Color->align (FL_ALIGN_TOP); Polyhedra->Def_Edge_Color->labelfont (1); Load_Color_Combo (Polyhedra->Def_Edge_Color); Polyhedra->Def_Edge_Color->value (drvui->col_edge); sprintf (string, "%6.3f", drvui->rad_edge); Polyhedra->Def_Edge_Radius->value (string); #if !defined (WIN32) && !defined (__APPLE__) Polyhedra->Polyhedra_Edit_Window->icon ((char *) drvui->icon); #endif y += 35; Fl_Button *r = new Fl_Button (125, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Polyhedra_Close_cb); Fl_Button *a = new Fl_Button (225, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Polyhedra_Save_cb, &zero); Fl_Button *s = new Fl_Button (325, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Polyhedra_Save_cb, &one); Polyhedra->Polyhedra_Edit_Window->end (); } Polyhedra_Frame_Combo_cb (NULL, NULL); Polyhedra->Polyhedra_Edit_Window->show (); } void Load_Color_Combo (Flu_Combo_List * ot) { int j, k = strlen (Colors_Combo), l = 0; char string[20]; FILE *colinc; if (ot->list.size () > 1) return; // look for private colors.inc file first colinc = NULL; if (strlen (drvui->POV_Include) > 10) { colinc = fopen (drvui->POV_Include, "r"); } if (!colinc) { char* a, b[30]; char POV_incpath[255] = "\0"; strncpy (b, drvui->POV_Options, 29); b[29] = '\0'; a = strstr (b, "+L"); if (a != NULL) { sscanf (a + 2, "%s", POV_incpath); if (POV_incpath != NULL) { strcat (POV_incpath, "/colors.inc"); colinc = fopen (POV_incpath, "r"); if (colinc) { strcpy (drvui->POV_Include, POV_incpath); WriteConfig (); } } } } if (colinc != NULL) { // load color names from private colors.inc file char line[80]; char keyword[20], thecolor[20]; float thered,thegreen,theblue; while (!feof (colinc)) { if (fgets (line, 80, colinc) == NULL) continue; if (!strstr (line, "#declare") || strstr(line,"Colors_Inc")) continue; sscanf (line, "%s %s = color red %f green %f blue %f", keyword, thecolor, &thered, &thegreen, &theblue); ot->list.add(thecolor); } fclose (colinc); } else { // colors.inc not given, use built-in color list corresponding to povray 3.6 for (j = 0; j < k; j++) { if (Colors_Combo[j] != '\n') { string[l++] = Colors_Combo[j]; } else { string[l++] = 0; l = 0; ot->list.add (string); } } } ot->pop_height (300); } void Edit_Modparms_Close_cb () { Modparms->Mods_Edit_Window->hide (); drvui->modulated = Modparms->saved_avg; if (drvui->modulated == -1) Modparms->Mod_average->set (); else Modparms->Mod_average->clear (); for (int i = 0; i < 3; i++) drvui->phaseshift[i] = Modparms->saved_t[i]; Modparms->Mod_t0->value (drvui->phaseshift[0]); Modparms->Mod_t1->value (drvui->phaseshift[1]); Modparms->Mod_t2->value (drvui->phaseshift[2]); if (Modparms->Mod_average->value () != 0) { Modparms->Mod_t0->deactivate (); Modparms->Mod_t1->deactivate (); Modparms->Mod_t2->deactivate (); } else { Modparms->Mod_t0->activate (); if (drvui->no_cell_vec > 1) Modparms->Mod_t1->activate (); if (drvui->no_cell_vec > 2) Modparms->Mod_t2->activate (); } drvui->Str_File_Changed = 1; Update_Str (0); // update the 'str' file Generate_Drawing (1); // regenerate Fl::redraw (); // update the screen } void Edit_Modparms_Change_cb () { if (Modparms->Mod_average->value () != 0) { drvui->modulated = -1; Modparms->Mod_t0->deactivate (); Modparms->Mod_t1->deactivate (); Modparms->Mod_t2->deactivate (); } else { drvui->modulated = 1; Modparms->Mod_t0->activate (); if (drvui->no_cell_vec > 1) Modparms->Mod_t1->activate (); if (drvui->no_cell_vec > 2) Modparms->Mod_t2->activate (); } drvui->phaseshift[0] = (float) Modparms->Mod_t0->value (); drvui->phaseshift[1] = (float) Modparms->Mod_t1->value (); drvui->phaseshift[2] = (float) Modparms->Mod_t2->value (); drvui->Str_File_Changed = 1; Update_Str (0); // update the 'str' file Generate_Drawing (0); Fl::redraw (); } void Edit_Modparms_Save_cb (Fl_Button *, int *save) { int i, j, k, n; float d1, d2; char atom1[5], numb[5], widget[16382]; if (Modparms->Mod_average->value () != 0) { drvui->modulated = -1; Modparms->Mod_t0->deactivate (); Modparms->Mod_t1->deactivate (); Modparms->Mod_t2->deactivate (); } else { drvui->modulated = 1; Modparms->Mod_t0->activate (); if (drvui->no_cell_vec > 1) Modparms->Mod_t1->activate (); if (drvui->no_cell_vec > 2) Modparms->Mod_t2->activate (); } drvui->phaseshift[0] = (float) Modparms->Mod_t0->value (); drvui->phaseshift[1] = (float) Modparms->Mod_t1->value (); drvui->phaseshift[2] = (float) Modparms->Mod_t2->value (); Modparms->saved_avg = drvui->modulated; for (i = 0; i < 3; i++) Modparms->saved_t[i] = drvui->phaseshift[i]; for (j = 0; j < natom; j++) { drvui->atoms[j].occupancy = 1.; drvui->atoms[j].min_occ = 0.; } char *selection = Modparms->Occ_Buffer->text (); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { strcpy (widget, ""); Modparms->Occ_Buffer->text (widget); } else { while (strlen (widget) > 10) { memset (atom1, 0, 5); (void) sscanf (widget, "%4c %s %f %f", atom1, numb, &d1, &d2); if (strstr (numb, "*")) n = -1; else (void) sscanf (numb, "%d", &n); for (j = 0; j < natom; j++) { if (check_atom_name (atom1, drvui->atoms[j].atom_l) && (n == -1 || n == drvui->atoms[j].sv_atom_n)) { drvui->atoms[j].occupancy = d1; drvui->atoms[j].min_occ = d2; break; } } for (j = 0; j < (int) strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < (int) strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } drvui->Str_File_Changed = 1; Update_Str (0); // update the 'str' file Generate_Drawing (0); // regenerate the drawing if (*save) Modparms->Mods_Edit_Window->hide (); // hide the window if 'save' Fl::redraw (); // update the screen } void Edit_Modparms_cb (void) { // Callback routine to show the Modulation Options screen and load the widgets on that page static int one = 1; static int zero = 0; char string[10], buffer[40]; int i, y; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } if (drvui->modulated == 0) { // Make sure we have a modulated structure Error_Box ("This Structure does not appear to be modulated."); return; } if (!Modparms) { Modparms = new ModParam; // new instance of the modulation parameters Modparms->Mods_Edit_Window = new Fl_Window (50, 50, 360, 500, "Edit Modulation Parameters"); Modparms->Mods_Edit_Window->callback ((Fl_Callback *) Edit_Modparms_Close_cb); y = 30; Modparms->Mod_average = new Fl_Check_Button (70, y, 225, 25, "Display average structure only"); if (drvui->modulated == -1) Modparms->Mod_average->set (); Modparms->Mod_average->callback ((Fl_Callback *) Edit_Modparms_Change_cb); y += 35; Modparms->Mod_t0 = new Flu_Spinner (220, y, 100, 25, "Phase shift t (1st direction)"); Modparms->Mod_t0->value (drvui->phaseshift[0]); Modparms->Mod_t0->callback ((Fl_Callback *) Edit_Modparms_Change_cb); y += 35; Modparms->Mod_t1 = new Flu_Spinner (220, y, 100, 25, "Phase shift t (2nd direction)"); Modparms->Mod_t1->value (drvui->phaseshift[1]); Modparms->Mod_t1->callback ((Fl_Callback *) Edit_Modparms_Change_cb); y += 35; Modparms->Mod_t2 = new Flu_Spinner (220, y, 100, 25, "Phase shift t (3rd direction)"); Modparms->Mod_t2->value (drvui->phaseshift[2]); Modparms->Mod_t2->callback ((Fl_Callback *) Edit_Modparms_Change_cb); if (Modparms->Mod_average->value () != 0) { Modparms->Mod_t0->deactivate (); Modparms->Mod_t1->deactivate (); Modparms->Mod_t2->deactivate (); } if (drvui->no_cell_vec < 2) Modparms->Mod_t1->deactivate (); if (drvui->no_cell_vec < 3) Modparms->Mod_t2->deactivate (); y += 65; Modparms->Occ_Edit = new Fl_Text_Editor (25, y, 310, 80, "Atom Occupancy Minimum"); Modparms->Occ_Buffer = new Fl_Text_Buffer; for (i = 0; i < natom; i++) { if (drvui->atoms[i].min_occ > 0.) { sprintf (buffer, "%4s%2d %15.3f %15.3f\n", drvui->atoms[i].atom_l, drvui->atoms[i].sv_atom_n, drvui->atoms[i].occupancy, drvui->atoms[i].min_occ); Modparms->Occ_Buffer->append (buffer); } } Modparms->Occ_Buffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Occ_cb, (void *) NULL); y += 85; Modparms->Occ_Instr = new Fl_Output (0, y, 400, 0, "Press 'Add' to replace " "line - 'Remove' to delete"); Modparms->Occ_Instr->hide (); Modparms->Occ_Instr->align (FL_ALIGN_BOTTOM); Modparms->Occ_Instr1 = new Fl_Output (0, y, 400, 0, "Highlight or double-click text above to edit"); Modparms->Occ_Instr1->hide (); Modparms->Occ_Instr1->align (FL_ALIGN_BOTTOM); Modparms->Occ_Edit->textfont (FL_COURIER); Modparms->Occ_Edit->textsize (12); Modparms->Occ_Edit->buffer (Modparms->Occ_Buffer); Modparms->Occ_Edit->labelfont (FL_COURIER_BOLD); y += 40; Flu_Combo_List *o = Modparms->Occ_Combo = new Flu_Combo_List (35, y, 100, 25, "Atom"); o->align (FL_ALIGN_TOP); o->callback (Occ_Combo_cb); o->labelfont (1); for (i = 0; i < natom; i++) if (drvui->atoms[i].occ_ismod != 0) { memset (string, 0, 10); sprintf (string, "%4s%2d", drvui->atoms[i].atom_l, drvui->atoms[i].sv_atom_n); Modparms->Occ_Combo->list.add (string); } Fl_Input *oa = Modparms->New_Occ_Avg = new Fl_Input (155, y, 60, 25, "Avg. occ."); oa->align (FL_ALIGN_TOP); oa->callback ((Fl_Callback *) New_Occ_Input_cb); oa->labelfont (1); Fl_Input *om = Modparms->New_Occ_Min = new Fl_Input (235, y, 60, 25, "Min. occ."); om->align (FL_ALIGN_TOP); om->callback ((Fl_Callback *) New_Occ_Input_cb); om->labelfont (1); y += 30; Fl_Button *oba = Modparms->New_Occ_Add = new Fl_Button (105, y, 70, 25, "Add"); oba->callback ((Fl_Callback *) New_Occ_Add_cb, &one); oba->tooltip ("When active, press to transfer data in boxes to window above"); oba->deactivate (); Fl_Button *obr = Modparms->New_Occ_Remove = new Fl_Button (195, y, 70, 25, "Remove"); obr->callback ((Fl_Callback *) New_Occ_Add_cb, &zero); obr->tooltip ("When active, press to remove highlighted line."); obr->deactivate (); y += 45; Fl_Button *q = new Fl_Button (125, y, 130, 25, "Movie generation"); q->tooltip("Choose parameters for POVray movie generation from t1 sampling"); q->callback((Fl_Callback *) Automation_Edit_cb); y += 45; Fl_Button *r = new Fl_Button (50, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Modparms_Close_cb); Fl_Button *a = new Fl_Button (150, y, 70, 25, "Apply"); a->tooltip ("Apply current settings to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Modparms_Save_cb, &zero); Fl_Button *s = new Fl_Button (250, y, 70, 25, "Save"); s->tooltip ("Apply current settings to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Modparms_Save_cb, &one); #if !defined (WIN32) && !defined (__APPLE__) Modparms->Mods_Edit_Window->icon ((char *) drvui->icon); #endif Modparms->Mods_Edit_Window->end (); } Modparms->saved_avg = drvui->modulated; for (i = 0; i < 3; i++) Modparms->saved_t[i] = drvui->phaseshift[i]; Modparms->Mods_Edit_Window->show (); } void Edit_Slice_cb (void) { // Callback routine to show the Map Slice screen and load the widgets on that page static int one = 1; static int zero = 0; int y = 30, x; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } Save_Working_Copy (); // Maps->Maps_Edit_Window->hide(); if (!Slice) { Slice = new SliceParam; // new instance of the slice parameters Slice->Slice_Edit_Window = new Fl_Window (100, 100, 400, 340, "Edit Map Slice Parameters"); #if !defined (WIN32) && !defined (__APPLE__) Slice->Slice_Edit_Window->icon ((char *) drvui->icon); #endif if (drvui->max_frame > 1) { int i; char string[128]; Flu_Combo_List *o = Slice->Frame_No = new Flu_Combo_List (65, y, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (Slice_Frame_Combo_cb); o->labelfont (0); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); x = 265; } else { x = 165; } Fl_Text_Display *mh = new Fl_Text_Display (x, y, 70, 0, "Contour Type for Slice"); mh->labelfont(0); Fl_Input *mi = Slice->New_type = new Fl_Input (x, y, 70, 25, ""); mi->align (FL_ALIGN_BOTTOM); mi->tooltip("Choices for type: 1 - Contoured slice," " 2 - Solid slice from blue to red," " 3 - Solid slice from black to white"); y += 70; Fl_Text_Display *m = new Fl_Text_Display (0, y, 400, 0, "Point in Plane of Slice"); m->labelfont(0); Fl_Input *ma = Slice->New_x = new Fl_Input (65, y + 5, 70, 25, "x"); ma->align (FL_ALIGN_BOTTOM); ma->tooltip ("Point (in fractional coordinates) through which slice passes"); Fl_Input *mb = Slice->New_y = new Fl_Input (165, y + 5, 70, 25, "y"); mb->align (FL_ALIGN_BOTTOM); mb->tooltip ("Point (in fractional coordinates) through which slice passes"); Fl_Input *mc = Slice->New_z = new Fl_Input (265, y + 5, 70, 25, "z"); mc->align (FL_ALIGN_BOTTOM); mc->tooltip ("Point (in fractional coordinates) through which slice passes"); y += 75; Fl_Text_Display *md = new Fl_Text_Display (0, y, 400, 0, "Normal to Plane of Slice"); md->labelfont(0); Fl_Input *me = Slice->New_nx = new Fl_Input (65, y + 5, 70, 25, "nx"); me->align (FL_ALIGN_BOTTOM); Fl_Input *mf = Slice->New_ny = new Fl_Input (165, y + 5, 70, 25, "ny"); mf->align (FL_ALIGN_BOTTOM); Fl_Input *mg = Slice->New_nz = new Fl_Input (265, y + 5, 70, 25, "nz"); mg->align (FL_ALIGN_BOTTOM); y += 65; Fl_Check_Button *sc = Slice->Legend = new Fl_Check_Button (140,y,35,25, "Display Legend"); sc->align (FL_ALIGN_RIGHT); y += 45; Fl_Button *r = new Fl_Button (65, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Slice_Close_cb); Fl_Button *a = new Fl_Button (165, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Slice_Save_cb, &zero); Fl_Button *s = new Fl_Button (265, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Slice_Save_cb, &one); Slice->Slice_Edit_Window->end (); } Slice_Frame_Combo_cb(NULL, NULL); Slice->Slice_Edit_Window->show (); } void Edit_Slice_Close_cb (void) { // callback routine when the 'close' button is pushed Slice->Slice_Edit_Window->hide (); // hide the window Fl::redraw (); // update the screen } void Edit_Slice_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Slice screen int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Slice->Frame_No->value ()); drvui->Str_File_Changed = 1; drvui->frames[Frame_No].mapslice[0] = (float) atof (Slice->New_x->value ()); drvui->frames[Frame_No].mapslice[1] = (float) atof (Slice->New_y->value ()); drvui->frames[Frame_No].mapslice[2] = (float) atof (Slice->New_z->value ()); drvui->frames[Frame_No].mapnorm[0] = (float) atof (Slice->New_nx->value ()); drvui->frames[Frame_No].mapnorm[1] = (float) atof (Slice->New_ny->value ()); drvui->frames[Frame_No].mapnorm[2] = (float) atof (Slice->New_nz->value ()); drvui->frames[Frame_No].slice = atoi (Slice->New_type->value ()); ShowMapLegend = Slice->Legend->value(); Update_Str (0); Generate_Drawing (0); Save_Working_Copy (); if (*save == 1) { Slice->Slice_Edit_Window->hide (); } Fl::redraw (); } void Modify_Occ_cb (Fl_Widget *, void *) { char atom[10], value[8], string[40]; float avg, min; int start, end, n; const char *selection; if (!Modparms->Occ_Buffer->selected ()) { Modparms->Occ_Combo->value (""); Modparms->New_Occ_Avg->value (""); Modparms->New_Occ_Min->value (""); Modparms->New_Occ_Add->deactivate (); return; } memset (atom, 0, 10); Modparms->Occ_Buffer->selection_position (&start, &end); selection = Modparms->Occ_Buffer->line_text (start); Modparms->Occ_Instr1->hide (); Modparms->Occ_Instr->show (); if (strlen (selection) == 0) return; // user clicked on empty line by mistake sscanf (selection, "%s %s %f %f", atom, string, &avg, &min); while (strlen (atom) < 4) strcat (atom, " "); free ((char *) selection); if (strstr (string, "*")) n = -1; else (void) sscanf (string, "%d", &n); if (strlen (atom) && isalpha (atom[0])) { strcpy (string, atom); if (n < 0) strcpy (value, " *"); else sprintf (value, "%2d", n); strcat (string, value); Modparms->Occ_Combo->value (string); sprintf (value, "%2.3f", avg); Modparms->New_Occ_Avg->value (value); sprintf (value, "%2.3f", min); Modparms->New_Occ_Min->value (value); Modparms->New_Occ_Add->activate (); Modparms->New_Occ_Remove->activate (); New_Occ_Input_cb (NULL, NULL); } return; } void Occ_Combo_cb (Fl_Widget *, void *) { Modparms->New_Occ_Avg->value ("1.0"); Modparms->New_Occ_Add->activate (); } void New_Occ_Input_cb (Fl_Widget *, void *) { int n; char atom[5], number[5]; // callback routine to make 'Add' new occupancy limit button active whenever all // required fields are non-blank if (atof (Modparms->New_Occ_Min->value ()) == 0.0) return; Modparms->New_Occ_Add->activate (); (void) sscanf (Modparms->Occ_Combo->value (), "%s %s", atom, number); if (strstr (number, "*")) { n = -1; } else { (void) sscanf (number, "%d", &n); } while (strlen (atom) < 4) strcat (atom, " "); } void New_Occ_Add_cb (Fl_Widget *, int *action) { char string[100]; int start, end; float avg, min; char atom1[10]; char *selection = NULL; avg = (float) atof (Modparms->New_Occ_Avg->value ()); min = (float) atof (Modparms->New_Occ_Min->value ()); // Modparms->OccInstr2->show(); strcpy (atom1, Modparms->Occ_Combo->value ()); if (Modparms->Occ_Buffer->selected ()) { Modparms->Occ_Buffer->selection_position (&start, &end); selection = Modparms->Occ_Buffer->line_text (start); if (*action != 1) Modparms->Occ_Buffer->remove (Modparms->Occ_Buffer->line_start (start), Modparms->Occ_Buffer->line_end (end) + 1); } if (*action == 1) { sprintf (string, "%6s %15.3f %15.3f\n", atom1, avg, min); if (selection) Modparms->Occ_Buffer->replace (Modparms->Occ_Buffer->line_start (start), Modparms->Occ_Buffer->line_end (end) + 1, string); else Modparms->Occ_Buffer->append (string); } free ((char *) selection); Modparms->New_Occ_Avg->value (""); Modparms->New_Occ_Min->value (""); Modparms->Occ_Combo->value (""); Modparms->New_Occ_Add->deactivate (); Modparms->New_Occ_Remove->deactivate (); Modparms->Occ_Instr->hide (); Modparms->Occ_Instr1->show (); } void Maps_Frame_Combo_cb (Fl_Widget *, void *) { // update fourier map data when the frame number in the combo box is changed char string[10]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Maps->Frame_No->value ()); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[0]); Maps->XMin->value (string); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[3]); Maps->XMax->value (string); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[1]); Maps->YMin->value (string); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[4]); Maps->YMax->value (string); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[2]); Maps->ZMin->value (string); sprintf (string, "%.3f", drvui->frames[Frame_No].map_lim[5]); Maps->ZMax->value (string); } void Slice_Frame_Combo_cb (Fl_Widget *, void *) { // routine called when the frame number is changed on the Slice Edit Screen char string[10]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Slice->Frame_No->value ()); sprintf(string, "%.5f", drvui->frames[Frame_No].mapslice[0]); Slice->New_x->value(string); sprintf(string, "%.5f", drvui->frames[Frame_No].mapslice[1]); Slice->New_y->value(string); sprintf(string, "%.5f", drvui->frames[Frame_No].mapslice[2]); Slice->New_z->value(string); sprintf(string, "%.5f", drvui->frames[Frame_No].mapnorm[0]); Slice->New_nx->value(string); sprintf(string, "%.5f", drvui->frames[Frame_No].mapnorm[1]); Slice->New_ny->value(string); sprintf(string, "%.5f", drvui->frames[Frame_No].mapnorm[2]); Slice->New_nz->value(string); sprintf(string, "%i", drvui->frames[Frame_No].slice); Slice->New_type->value(string); Slice->Legend->value(ShowMapLegend); } DRAWxtl/source/DRAWxtl55/Edit2.cxx0000644000076400001440000033425411535020533016202 0ustar fingerusers// $Id: Edit2.cxx 1116 2011-02-26 14:24:12Z martin $ // // Edit2.cxx - routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes the majority of the edit screens for the GUI // // routines contained within this file: // // Edit_Polyhedra_Close_cb - callback routine to dismiss Polyhedra Edit screen // Edit_Polyhedra_Save_cb - callback routine to update the polyhedral parameters // Edit_Spheres_cb - callback routine to load spheres edit screen // Edit_Spheres_Close_cb - callback routine to dismiss Sphere Edit screen // Edit_Spheres_Save_cb - callback routine to update the sphere parameters // Edit_STR_cb - callback routine to load Edit Str File screen // Edit_STR_Save_cb - callback routine to save "Edit Parameter" data // MapType_cb - callback routine to show or hide calculation button depending on map type // Map_Info_cb - callback routine to load map information screen // Lone_Pair_Combo_cb - updates widgets when atom in combo box is changed // LonePair_Frame_Combo_cb - callback routine enterd when frame combo box changed // Modify_Bonds_cb - callback routine entered when text selected in main text window // Modify_Bonds_Distance_cb - callback routine when text selected in "Bond To" distance panel // Modify_LonePair_cb - callback routine when LonePair text buffer modified // Modify_Maps_cb - callback routine entered when text selected in main text window // Modify_Polyhedra_cb - callback routine when text selected in PolyhedraBuffer // Modify_Polyhedra_Distance_cb - callback routine when text selected in "Polyhedra To" edit panel // Modify_Spheres_cb - callback routine when text selected in "Sphere Parameters" edit panel // New_Arrow_Add_cb - callback routine entered when 'Add' button pushed on Arrow Edit Screen // New_Arrow_Input_cb - callback routine entered when any of the entries on the arrow add section are changed // New_Bond_Add_cb - callback routine entered when 'Add' button pushed on Bond Edit Screen // New_Bond_Input_cb - callback routine entered when any of the entries on the bond add line are changed // New_Lone_Pair_Add_cb - callback routine entered when lone pair cone added // New_Polyhedra_Add_cb - callback routine entered when 'Add' button pushed on Polyhedra Edit Screen // New_Polyhedra_Input_cb - callback routine entered when any of the entries on the polyhedra add line are changed // New_Sphere_Input_cb - callback routine entered when new sphere added // next_focus - routine to select next widget for focus when is pressed // Polyhedra_Combo_cb - callback routine entered when atom in combo box is changed // Polyhedra_Frame_Combo_cb - callback entered when frame combo is changed // Sphere_Combo_cb - callback when Sphere combo box clicked // Sphere_Frame_Combo_cb - callback entered when frame combo is changed // View_Console_cb - callback routine to view console listing // View_Cursor_cb - callback routine to view cursor feedback window // View_File_cb - callback routine to view any file // View_Listing_cb - callback to view listing file // View_List_Close_cb - callback to close str file editor window // View_Listing_Close_cb - callback to close Listing windows // View_POV_cb - callback to view the POV file #include "drawxtl.h" #include "DRAWxtlViewUI.h" #include "gl2ps.h" #include "EditView.h" #include "Ellipsoids.h" #include "draw_ext.h" #if WIN32 #include #else #include #define _chdir chdir #endif #include #include "DRAWxtl_proto.h" static int zero2 = 0; static int three = 3; extern char Edit_title[128]; #ifdef WIN32 const char *flu_file_chooser (const char *message, const char *pattern, const char *filename); #endif void Edit_Polyhedra_Close_cb (void) { Polyhedra->Polyhedra_Edit_Window->hide (); Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Polyhedra_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Polyhhedra screen char atom1[5], atom2[5], color[40], widget[16382], type[3]; char tmp[20]; int i = 0; int np = 0; unsigned int j, k; int l; float d1, d2, transp; int Frame_No = 1; char *selection; if (drvui->max_frame > 1) { Frame_No = atoi (Polyhedra->Frame_No->value ()); for (i = 1, j = 1; i < drvui->npoly; i++) { // copy parameters for other frames to if (drvui->polyhedra[i].poly_fn != Frame_No) { // start of list if ((int) j != i) { drvui->polyhedra[j].poly_fn = drvui->polyhedra[i].poly_fn; strncpy (drvui->polyhedra[j].poly_col, drvui->polyhedra[i].poly_col, 40); strncpy (drvui->polyhedra[j].poly_l, drvui->polyhedra[i].poly_l, 4); strncpy (drvui->polyhedra[j].poly_t, drvui->polyhedra[i].poly_t, 4); drvui->polyhedra[j].poly_min = drvui->polyhedra[i].poly_min; drvui->polyhedra[j].poly_size = drvui->polyhedra[i].poly_size; } j++; } } drvui->npoly = j; for (i = 1, j = 1; i < drvui->nplane; i++) { // copy parameters for other frames to if (drvui->planes[i].plane_fn != Frame_No) { // start of list if ((int) j != i) { drvui->planes[j].plane_fn = drvui->planes[i].plane_fn; strncpy (drvui->planes[j].plane_col, drvui->planes[i].plane_col, 40); strncpy (drvui->planes[j].plane_l, drvui->planes[i].plane_l, 4); drvui->planes[j].plane_size = drvui->planes[i].plane_size; } j++; } } drvui->nplane = j; i = drvui->npoly - 1; } selection = Polyhedra->PolyhedraBuffer->text (); strcpy (widget, selection); free (selection); drvui->npoly = 0; drvui->nplane = 0; if (strlen (widget) < 10) { strcpy (widget, ""); Polyhedra->PolyhedraBuffer->text (widget); } else { while (strlen (widget) > 10) { i++; sscanf (widget, " %s", type); strcpy (atom2, ""); transp = 0.; if (!strncmp (type, "PS", 2) || !strncmp (type, "SH", 2) || !strncmp (type, "PL", 2)) { sscanf (widget, "%s %s %f %f %s %s %f", type, atom1, &d1, &d2, color, tmp, &transp); strcpy (atom2, ""); strcpy (drvui->polyhedra[i].poly_t, atom2); } else { sscanf (widget, "%s %s %s %f %f %s %s %f", type, atom1, atom2, &d1, &d2, color, tmp, &transp); strcpy (drvui->polyhedra[i].poly_t, atom2); } trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); if (isdigit (color[0]) || color[0] == '.') { char color1[10], color2[10], color3[10]; if (!strncmp (type, "PS", 2) || !strncmp (type, "SH", 2) || !strncmp (type, "PL", 2)) { sscanf (widget, "%s %s %f %f %s %s %s %s %f", type, atom1, &d1, &d2, color1, color2, color3, tmp, &transp); strcpy (atom2, ""); strcpy (drvui->polyhedra[i].poly_t, atom2); } else { sscanf (widget, "%s %s %s %f %f %s %s %s %s %f", type, atom1, atom2, &d1, &d2, color1, color2, color3, tmp, &transp); strcpy (drvui->polyhedra[i].poly_t, atom2); } strcpy (color, color1); strcat (color, " "); strcat (color, color2); strcat (color, " "); strcat (color, color3); trim_string (color, 40); } if (transp > 0.0f) { sprintf (tmp, " filter %.3f", transp); strcat (color, tmp); } if (!strncmp (type, "PL", 2)) { np++; drvui->planes[np].plane_size = d2; strncpy (drvui->planes[np].plane_col, color, 25); strcpy (drvui->planes[np].plane_l, atom1); drvui->planes[np].plane_fn = Frame_No; drvui->nplane = np + 1; } else { strncpy (drvui->polyhedra[i - np].poly_l, atom1, 4); drvui->polyhedra[i - np].poly_min = d1; drvui->polyhedra[i - np].poly_size = d2; strcpy (drvui->polyhedra[i - np].poly_col, color); drvui->polyhedra[i - np].poly_fn = Frame_No; drvui->npoly = i + 1 - np; for (l = 0; l < drvui->nedges; l++) { if (!strcmp (drvui->polyedges[l].name, atom1)) { strcpy (drvui->polyhedra[i-np].poly_col_edge, drvui->polyedges[l].color); drvui->polyhedra[i-np].poly_rad_edge = drvui->polyedges[l].radius; break; } } } for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } strcpy (drvui->col_edge, Polyhedra->Def_Edge_Color->value ()); drvui->rad_edge = (float) atof (Polyhedra->Def_Edge_Radius->value ()); if (drvui->rad_edge > 0.0) edges = 2; drvui->Str_File_Changed = 1; Update_Str (0); Generate_Drawing (0); if (*save != 3) { Save_Working_Copy (); Polyhedra->PolyInstr2->hide (); } if (*save == 1) { Polyhedra->Polyhedra_Edit_Window->hide (); } Fl::redraw (); } void Edit_Slab_cb (void) { // routine to create the edit slab screen char string[100]; static int one = 1; int y = 50; static const Fl_Menu_Item slabmodes[] = { {"ignore", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {"apply", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {"show", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0} }; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } if (!Slabs) { Slabs = new SlabParam; // new instance of the slab parameters Slabs->SlabWindow = new Fl_Window (50, 50, 400, 430, "Edit Slab Parameters"); Slabs->SlabWindow->callback ((Fl_Callback *) Edit_Slab_Close_cb); { Fl_Text_Display *o = new Fl_Text_Display (0, y, 400, 0, "Slab Dimensions"); o->box (FL_NO_BOX); o->labelfont (1); o->textcolor (1); } y += 25; Slabs->Slab_A = new Fl_Input (20, y, 100, 25, "a"); Slabs->Slab_A->align (FL_ALIGN_TOP); Slabs->Slab_A->labelfont (1); Slabs->Slab_B = new Fl_Input (150, y, 100, 25, "b"); Slabs->Slab_B->align (FL_ALIGN_TOP); Slabs->Slab_B->labelfont (1); Slabs->Slab_C = new Fl_Input (280, y, 100, 25, "c"); Slabs->Slab_C->align (FL_ALIGN_TOP); Slabs->Slab_C->labelfont (1); y += 40; Slabs->Slab_Alpha = new Fl_Input (20, y, 100, 25, "alpha"); Slabs->Slab_Alpha->align (FL_ALIGN_TOP); Slabs->Slab_Alpha->labelfont (1); Slabs->Slab_Beta = new Fl_Input (150, y, 100, 25, "beta"); Slabs->Slab_Beta->align (FL_ALIGN_TOP); Slabs->Slab_Beta->labelfont (1); Slabs->Slab_Gamma = new Fl_Input (280, y, 100, 25, "gamma"); Slabs->Slab_Gamma->align (FL_ALIGN_TOP); Slabs->Slab_Gamma->labelfont (1); y += 60; { Fl_Text_Display *o = new Fl_Text_Display (0, y, 400, 0, "Slab Orientation"); o->box (FL_NO_BOX); o->labelfont (1); o->textcolor (1); } y += 30; Slabs->Slab_Off_X = new Fl_Input (20, y, 100, 25, "X Offset"); Slabs->Slab_Off_X->align (FL_ALIGN_TOP); Slabs->Slab_Off_X->labelfont (1); Slabs->Slab_Off_Y = new Fl_Input (150, y, 100, 25, "Y Offset"); Slabs->Slab_Off_Y->align (FL_ALIGN_TOP); Slabs->Slab_Off_Y->labelfont (1); Slabs->Slab_Off_Z = new Fl_Input (280, y, 100, 25, "Z Offset"); Slabs->Slab_Off_Z->align (FL_ALIGN_TOP); Slabs->Slab_Off_Z->labelfont (1); y += 60; Slabs->Slab_Rot_X = new Fl_Input (20, y, 100, 25, "X Rotation"); Slabs->Slab_Rot_X->align (FL_ALIGN_TOP); Slabs->Slab_Rot_X->labelfont (1); Slabs->Slab_Rot_Y = new Fl_Input (150, y, 100, 25, "Y Rotation"); Slabs->Slab_Rot_Y->align (FL_ALIGN_TOP); Slabs->Slab_Rot_Y->labelfont (1); Slabs->Slab_Rot_Z = new Fl_Input (280, y, 100, 25, "Z Rotation"); Slabs->Slab_Rot_Z->align (FL_ALIGN_TOP); Slabs->Slab_Rot_Z->labelfont (1); y += 60; Slabs->Slab_Mode = new Fl_Choice (175, y, 70, 25, "Slab Mode"); Slabs->Slab_Mode->align (FL_ALIGN_TOP); Slabs->Slab_Mode->labelfont (1); Slabs->Slab_Mode->menu (slabmodes); Slabs->Slab_Mode->value (slabmode); #if !defined (WIN32) && !defined (__APPLE__) Slabs->SlabWindow->icon ((char *) drvui->icon); #endif y += 60; Fl_Button *r = new Fl_Button (65, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Slab_Close_cb); Fl_Button *s = new Fl_Button (265, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Slab_Save_cb, &one); Fl_Button *a = new Fl_Button (165, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Slab_Save_cb, &zero2); Slabs->SlabWindow->end (); } sprintf (string, "%6.3f", drvui->slab_con[0]); Slabs->Slab_A->value (string); sprintf (string, "%6.3f", drvui->slab_con[1]); Slabs->Slab_B->value (string); sprintf (string, "%6.3f", drvui->slab_con[2]); Slabs->Slab_C->value (string); sprintf (string, "%6.3f", drvui->slab_con[3]); Slabs->Slab_Alpha->value (string); sprintf (string, "%6.3f", drvui->slab_con[4]); Slabs->Slab_Beta->value (string); sprintf (string, "%6.3f", drvui->slab_con[5]); Slabs->Slab_Gamma->value (string); sprintf (string, "%6.3f", drvui->slab_off[0]); Slabs->Slab_Off_X->value (string); sprintf (string, "%6.3f", drvui->slab_off[1]); Slabs->Slab_Off_Y->value (string); sprintf (string, "%6.3f", drvui->slab_off[2]); Slabs->Slab_Off_Z->value (string); sprintf (string, "%6.3f", drvui->slab_rot[0]); Slabs->Slab_Rot_X->value (string); sprintf (string, "%6.3f", drvui->slab_rot[1]); Slabs->Slab_Rot_Y->value (string); sprintf (string, "%6.3f", drvui->slab_rot[2]); Slabs->Slab_Rot_Z->value (string); Slabs->SlabWindow->show (); } void Edit_Slab_Close_cb (void) { Slabs->SlabWindow->hide (); } void Edit_Slab_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Slab screen Omit->nomits = 0; drvui->slab_con[0] = (float) atof (Slabs->Slab_A->value ()); drvui->slab_con[1] = (float) atof (Slabs->Slab_B->value ()); drvui->slab_con[2] = (float) atof (Slabs->Slab_C->value ()); drvui->slab_con[3] = (float) atof (Slabs->Slab_Alpha->value ()); drvui->slab_con[4] = (float) atof (Slabs->Slab_Beta->value ()); drvui->slab_con[5] = (float) atof (Slabs->Slab_Gamma->value ()); drvui->slab_off[0] = (float) atof (Slabs->Slab_Off_X->value ()); drvui->slab_off[1] = (float) atof (Slabs->Slab_Off_Y->value ()); drvui->slab_off[2] = (float) atof (Slabs->Slab_Off_Z->value ()); drvui->slab_rot[0] = (float) atof (Slabs->Slab_Rot_X->value ()); drvui->slab_rot[1] = (float) atof (Slabs->Slab_Rot_Y->value ()); drvui->slab_rot[2] = (float) atof (Slabs->Slab_Rot_Z->value ()); slabmode = Slabs->Slab_Mode->value (); drvui->Str_File_Changed = 1; if (*save) { Slabs->SlabWindow->hide (); } Update_Str (0); Generate_Drawing (0); Fl::redraw (); } void Edit_Spheres_cb (void) { // callback routine to load sphere edit screen char string[100]; static int one = 1; static int two = 2; int i; int y_size = 120; int y = 25; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } /* if (!natom) { // No atoms, no spheres... Error_Box("This structure file does not contain any atoms."); return; } */ Save_Working_Copy (); // save the working str file if (!Spheres) { Spheres = new SphereParam; // new instance of the spheres parameters Spheres->Sphere_Edit_Window = new Fl_Window (100, 100, 460, 350, "Edit Sphere Parameters"); Spheres->Sphere_Edit_Window->callback ((Fl_Callback *) Edit_Spheres_Close_cb); Spheres->Sphere_Output_Buffer = NULL; Spheres->SphereBuffer = NULL; if (drvui->max_frame > 1) { Flu_Combo_List *o = Spheres->Frame_No = new Flu_Combo_List (180, y, 75, 25, "Frame No."); o->align (FL_ALIGN_TOP); o->callback (Sphere_Frame_Combo_cb); o->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); o->list.add (string); } o->pop_height (20 * drvui->max_frame); o->value ("1"); y += 40; y_size -= 40; } Spheres->Sphere_Edit = new Fl_Text_Editor (25, y, 410, y_size, "Atom Size Color "); Spheres->SphereBuffer = new Fl_Text_Buffer; Spheres->SphereBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Spheres_cb, (void *) NULL); y += 5 + y_size; Spheres->SphereInstr = new Fl_Output (25, y, 410, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Spheres->SphereInstr->hide (); Spheres->SphereInstr->align (FL_ALIGN_BOTTOM); Spheres->SphereInstr1 = new Fl_Output (25, y, 410, 0, "Highlight or double-click text above to edit"); Spheres->SphereInstr1->hide (); Spheres->SphereInstr1->align (FL_ALIGN_BOTTOM); Spheres->Sphere_Edit->textfont (FL_COURIER); Spheres->Sphere_Edit->textsize (12); Spheres->Sphere_Edit->buffer (Spheres->SphereBuffer); Spheres->Sphere_Edit->labelfont (FL_COURIER_BOLD); y += 40; Flu_Combo_List *o = Spheres->Sphere_Combo = new Flu_Combo_List (55, y, 100, 25, "Atom"); o->align (FL_ALIGN_TOP); o->callback (Sphere_Combo_cb); o->labelfont (1); Fl_Input *os = Spheres->New_Sphere_Size = new Fl_Input (165, y, 50, 25, "Size"); os->align (FL_ALIGN_TOP); os->callback ((Fl_Callback *) New_Sphere_Input_cb); os->labelfont (1); Flu_Combo_List *ot = Spheres->New_Sphere_Color = new Flu_Combo_List (225, y, 160, 25, "Color"); Load_Color_Combo (ot); ot->align (FL_ALIGN_TOP); ot->callback ((Fl_Callback *) New_Sphere_Input_cb); ot->labelfont (1); y += 30; Fl_Button *om = Spheres->New_Sphere_Add = new Fl_Button (105, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Sphere_Add_cb, &one); om->tooltip ("When active, press to transfer data in boxes to window above"); om->deactivate (); Fl_Button *mm = Spheres->New_Sphere_Remove = new Fl_Button (195, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_Sphere_Add_cb, &zero2); mm->tooltip ("When active, press to remove highlighted line."); mm->deactivate (); Fl_Button *pm = Spheres->New_Sphere_Convert = new Fl_Button (285, y, 70, 25, "Convert"); pm->callback ((Fl_Callback *) New_Sphere_Add_cb, &two); pm->tooltip ("When active, press to convert atom in boxes from sphere to ellipsoid"); pm->deactivate (); y += 40; Spheres->SphereInstr2 = new Fl_Output (25, y, 410, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Spheres->SphereInstr2->hide (); Spheres->SphereInstr2->align (FL_ALIGN_BOTTOM); y += 30; Fl_Button *r = new Fl_Button (105, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Spheres_Close_cb); Fl_Button *s = new Fl_Button (285, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Spheres_Save_cb, &one); Fl_Button *a = new Fl_Button (195, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Spheres_Save_cb, &zero2); Spheres->Sphere_Edit_Window->end (); #if !defined (WIN32) && !defined (__APPLE__) Spheres->Sphere_Edit_Window->icon ((char *) drvui->icon); #endif } Sphere_Frame_Combo_cb (NULL, NULL); Spheres->Sphere_Edit_Window->show (); } void Edit_Spheres_Close_cb (void) { drvui->destroy |= SPHERE; Spheres->Sphere_Edit_Window->hide (); Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Spheres_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Spheres screen // save == 0 - apply the changes and update saved working copy // save == 1 - save the changes and close the window // save == 3 - apply the changes but do not update saved working copy char atom1[5], color[40], widget[16382]; int j, k; int i = 0, n; float d1; int Frame_No = 1; if (drvui->max_frame > 1) { Frame_No = atoi (Spheres->Frame_No->value ()); for (i = 1, j = 1; i < drvui->nsphere; i++) { // copy parameters for other frames to if (drvui->spheres[i].sphere_fn != Frame_No) { // start of list if ((int) j != i) { drvui->spheres[j].sphere_fn = drvui->spheres[i].sphere_fn; strcpy (drvui->spheres[j].sphere_col, drvui->spheres[i].sphere_col); strcpy (drvui->spheres[j].sphere_l, drvui->spheres[i].sphere_l); drvui->spheres[j].sphere_size = drvui->spheres[i].sphere_size; drvui->spheres[j].sphere_n = drvui->spheres[i].sphere_n; } j++; } } i = j - 1; } char *selection = Spheres->SphereBuffer->text (); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { drvui->nsphere = i + 1; // sum over all frames or zero strcpy (widget, ""); Spheres->SphereBuffer->text (widget); } else { while (strlen (widget) > 10) { i++; char filter1[10], filter2[10], numb[5]; memset (filter1, 0, 10); (void) sscanf (widget, "%s %s %f %s %s %s", atom1, numb, &d1, color, filter1, filter2); strcpy (drvui->spheres[i].sphere_l, atom1); drvui->spheres[i].sphere_size = d1; if (!strcmp (filter1, "filter")) { strcat (color, " "); strcat (color, filter1); strcat (color, " "); strcat (color, filter2); } strcpy (drvui->spheres[i].sphere_col, color); drvui->spheres[i].sphere_fn = Frame_No; if (strstr (numb, "*")) n = -1; else (void) sscanf (numb, "%d", &n); drvui->spheres[i].sphere_n = n; drvui->nsphere = i + 1; for (j = 0; j < (int) strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < (int) strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } drvui->Str_File_Changed = 1; if (*save != 3) { Save_Working_Copy (); Spheres->SphereInstr2->hide (); } if (*save == 1) { drvui->destroy |= SPHERE; Spheres->Sphere_Edit_Window->hide (); } Update_Str (0); Generate_Drawing (0); Fl::redraw (); } void Edit_STR_cb (Fl_Menu_ *, void *arg) // routine to edit the str file { int r; const char *tempname; static int one = 1; static int mone = -1; if (textwindow) { textwindow->hide (); textwindow->~Fl_Window (); delete (textbuf); delete (textwindow); } if (!strlen (drvui->Cur_File)) { r =fl_choice ("A Structure File must be selected first.","Ok","Create new",NULL); if (!r) return; tempname=(fl_input("Enter filename","unnamed.str")); if (!tempname) return; strcpy(drvui->Cur_File,tempname); } // callback routine to display Edit Str File screen Edit_Str_Type = arg; if (arg) { if (strlen (drvui->Cur_File) < 2) return; strcpy (Edit_title, "Edit Original Version of STR File"); } else { if (strlen (drvui->Cur_Temp) < 2) return; strcpy (Edit_title, "Edit Working Copy of STR File"); Update_Str (0); // make str file current } Edit_changed = 0; Edit_loading = 1; textwindow = new Fl_Window (20, 20, 480, 550, Edit_title); textwindow->begin (); textwindow->callback ((Fl_Callback *) Edit_STR_Close_cb); Fl_Text_Editor *display = new Fl_Text_Editor (0, 0, 480, 510); display->textfont (FL_COURIER); display->textsize (12); textbuf = new Fl_Text_Buffer; display->buffer (textbuf); textbuf->add_modify_callback (Edit_Changed_cb, textwindow); textbuf->call_modify_callbacks (); Fl_Button *o = new Fl_Button (50, 515, 80, 30, "Close"); o->tooltip ("Close this window and discard all changes."); o->callback ((Fl_Callback *) Edit_STR_Close_cb); Fl_Button *oo = new Fl_Button (150, 515, 80, 30, "Apply"); oo->tooltip ("Apply current contents to drawing, but leave this window open."); oo->callback ((Fl_Callback *) Edit_STR_Save_cb, &mone); Fl_Button *po = new Fl_Button (250, 515, 80, 30, "Save"); po->tooltip ("Apply current contents to drawing, then close this window."); po->callback ((Fl_Callback *) Edit_STR_Save_cb, &zero2); Fl_Button *op = new Fl_Button (350, 515, 80, 30, "Save As"); op->callback ((Fl_Callback *) Edit_STR_Save_cb, &one); op->tooltip ("Rewrite current contents to new file, and close this window."); if (arg) { textbuf->loadfile (drvui->Cur_File); } else { textbuf->loadfile (drvui->Cur_Temp); } Edit_loading = 0; #if !defined (WIN32) && !defined (__APPLE__) textwindow->icon ((char *) drvui->icon); #endif textwindow->end (); textwindow->resizable (textwindow); textwindow->show (); } void Edit_STR_Close_cb (void) // callback to destruct editor window { // callback to close the STR edit screen if (Edit_changed) { // buffer changed - query user int r = fl_choice ("The current file has been modified, but not saved.\n" "Would you like to save it now?", "Cancel", "Yes", "No"); if (r == 1) { drvui->Str_File_Changed = 1; Edit_STR_Save_cb (NULL, &zero2); return; } if (r == 0) return; } drvui->destroy |= TEXT1; textwindow->hide (); } void Edit_STR_Save_cb (Fl_Button *, int *action) // callback to save edited str file { // callback routine to save edit parameter data FILE *file; char *selection; drvui->Str_File_Changed = 1; if (*action > 0) { // true for 'Save As' #if defined(WIN32) char drive[_MAX_DRIVE]; char dir[_MAX_DIR]; char fname[_MAX_FNAME]; char ext[_MAX_EXT]; const char *newfile = flu_file_chooser ("Select New Name for Data/Experiment File", "*.str", drvui->Cur_File); if (newfile) { _splitpath (newfile, drive, dir, fname, ext); //Windows code strcpy (drvui->Cur_Dir, drive); // Drive letter strcat (drvui->Cur_Dir, dir); // and directory strcpy (drvui->Cur_File, fname); // copy file name strcat (drvui->Cur_File, ext); // and add extension #else int i, k = 0; char *newfile = fl_file_chooser ("Select New Name for Data/Experiment File", "*.str", drvui->Cur_File); if (newfile) { strcpy (drvui->Cur_File, newfile); strcpy (drvui->Cur_Dir, newfile); for (i = strlen (drvui->Cur_Dir); i > 0; --i) { // Find final / in file name if (drvui->Cur_Dir[i - 1] == '/') { drvui->Cur_Dir[i] = 0; break; } } for (i = strlen (drvui->Cur_Dir); newfile[i] != 0; i++) { drvui->Cur_File[k++] = newfile[i]; // copy file name to Cur_File } drvui->Cur_File[k] = 0; #endif chdir (drvui->Cur_Dir); // switch to new directory if ((file = fopen (drvui->Cur_File, "r"))) { if (!fl_choice ("Selected file exists. Do you wish to overwrite it?", "No", "Yes", NULL)) { return; } } WriteConfig (); } } // end of *action > 0 if (Edit_Str_Type || *action > 0) { file = fopen (drvui->Cur_File, "w"); // open new or existing file for writing if (!file) { Error_Box ("Unable to open STR file for writing"); return; } } else { file = fopen (drvui->Cur_Temp, "w"); if (!file) { Error_Box ("Unable to open TMP file for writing"); return; } } selection = textbuf->text (); fprintf (file, "%s", selection); // copy text from window to file free (selection); fclose (file); // close the file Edit_changed = 0; if (Edit_Str_Type) { Process_Inp (2); } else { int l,m; drvui->fpin = fopen (drvui->Cur_Temp, "r"); // set up to process tmp file natom = 0; Omit->nomits = 0; drvui->frame_no = 1; drvui->modulated = 0; drvui->no_mod_vectors = 0; drvui->no_site_displace = 0; drvui->no_site_U_terms = 0; drvui->no_site_occ = 0; drvui->no_cell_vec = 0; drvui->sys=0; /* reset crystal system/symmetry and */ drvui->no_subsys = 1; /* initialize the subsystem variables */ for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) drvui->subsys_fact[0][l][m] = 0.0f; drvui->subsys_fact[0][l][l] = 1.0f; /* set to identity */ } drvui->subsys_ref_volume = 1.0f; drvui->subsys_vol[0] = 1.0; ShowMapLegend = 0; read_inp (2); make_bmat (drvui->sys, drvui->lat_con, drvui->b_mat, drvui->ginv, drvui->rec_lat_con); fclose (drvui->fpin); } Generate_Drawing (0); if (*action >= 0) { drvui->destroy |= TEXT1; textwindow->hide (); } Fl::redraw (); } void Lone_Pair_Combo_cb (Fl_Widget *, void *) { // load other widgets when the atom in the combo box is changed if (strlen (LonePairs->Height->value ()) == 0) return; if (strlen (LonePairs->Radius1->value ()) == 0) return; if (strlen (LonePairs->Radius2->value ()) == 0) return; if (strlen (LonePairs->Number->value ()) == 0) return; if (strlen (LonePairs->LonePair_Color->value ()) == 0) return; LonePairs->LonePair_Add->activate (); } void LonePair_Frame_Combo_cb (Fl_Widget *, void *) { // routine called when the frame number is changed on the Bonds Edit Screen int i, j; char atom1[5]; char widget[16382]; char atoms[100][5]; char color[40]; int no; float radius1, radius2; float d1; char string[100]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (LonePairs->Frame_No->value ()); int nlist = Get_Unique_Atoms (atoms, Frame_No); // get unique atom names in sorted list LonePairs->LonePair_Combo->list.clear (); // clear out the old names for (j = 0; j < nlist; j++) { // add atom names in alphabetic order LonePairs->LonePair_Combo->list.add (atoms[j]); } LonePairs->LonePair_Combo->value (atoms[0]); // load first one in window Lone_Pair_Combo_cb (NULL, NULL); widget[0] = '\0'; for (i = 1; i < drvui->ncone; i++) { if (drvui->cones[i].cone_fn != Frame_No) continue; //skip if not for this frame strncpy (atom1, drvui->cones[i].cone_l1, 4); atom1[4] = 0; for (j = 3; j >= 0; --j) { if (atom1[j] == ' ') atom1[j] = 0; } no = drvui->cones[i].numlonepairs; radius1 = drvui->cones[i].cone_min; radius2 = drvui->cones[i].cone_max; d1 = drvui->cones[i].cone_height; strncpy (color, drvui->cones[i].col_cone, 40); trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); if (color[strlen (color) - 1] < ' ') color[strlen (color) - 1] = 0; sprintf (string, " %4s %2d%9.3f%9.3f%9.3f %s\n", atom1, no, d1, radius1, radius2, color); strcat (widget, string); } LonePairs->LonePairBuffer->text (widget); LonePairs->LonePairInst1->show (); LonePairs->LonePairInst->hide (); } void Main_Frame_Combo_cb (Fl_Widget *, void *) { // callback routine when Frame Number is changed on the main page int frame = atoi (drvui->Frame_No->value ()); drvui->X_Min->value (drvui->frames[frame].cryst_lim[0]); drvui->X_Max->value (drvui->frames[frame].cryst_lim[3]); drvui->Y_Min->value (drvui->frames[frame].cryst_lim[1]); drvui->Y_Max->value (drvui->frames[frame].cryst_lim[4]); drvui->Z_Min->value (drvui->frames[frame].cryst_lim[2]); drvui->Z_Max->value (drvui->frames[frame].cryst_lim[5]); if (clipflag) { drvui->X_Min_clip->value (drvui->frames[frame].clip_lim[0]); drvui->Y_Min_clip->value (drvui->frames[frame].clip_lim[1]); drvui->Z_Min_clip->value (drvui->frames[frame].clip_lim[2]); drvui->X_Max_clip->value (drvui->frames[frame].clip_lim[3]); drvui->Y_Max_clip->value (drvui->frames[frame].clip_lim[4]); drvui->Z_Max_clip->value (drvui->frames[frame].clip_lim[5]); } } void MapType_cb (void) { if (!strcmp (Maps->MapType->value (), "CIF FoFc - fcf") || !strcmp (Maps->MapType->value (), "JANA FoFc - m80")) { Maps->MapCalc->show (); Maps->MapCalcType->show (); Maps->Resolution->show (); } else { Maps->MapCalc->hide (); Maps->MapCalcType->hide (); Maps->Resolution->hide (); } } void Map_Info_cb (void) { char string[600]; char buf_string[16384]; static int six = 6, zero = 0; // callback to display map header information if (helpwindow6) { // helpwindow6->show(); // return; Fl::delete_widget (helpwindow6); } if (Map_Info.info_valid == 0) // no map yet, so read it Edit_Maps_Save_cb ((Fl_Button *) zero, &zero); if (Map_Info.info_valid == 0) // if still no data, return return; helpwindow6 = new Fl_Window (200, 180, 620, 360, "Map Info"); helpwindow6->begin (); helpwindow6->callback ((Fl_Callback *) View_Help_Close_cb, &six); int y = 40; Fl_Text_Display *box1 = new Fl_Text_Display (0, y, 600, 0, "DRAWxtl V5.5 Map File Information"); box1->box (FL_NO_BOX); box1->labelsize (24); box1->labelcolor ((Fl_Color) 1); y += 20; strcpy (string, "Map Title: "); strcat (string, Map_Info.title); Fl_Multiline_Output *box2 = new Fl_Multiline_Output (20, y, 580, 280, ""); box2->box (FL_NO_BOX); box2->labelsize (14); box2->labelcolor ((Fl_Color) 186); box2->cursor_color (FL_BACKGROUND_COLOR); box2->color (FL_BACKGROUND_COLOR); strcpy (buf_string, string); strcat (buf_string, "\n\n"); sprintf (string, "Map Cell Parameters: %7.3f %7.3f %7.3f %7.2f %7.2f %7.2f\n\n", Map_Info.lat_con[0], Map_Info.lat_con[1], Map_Info.lat_con[2], Map_Info.lat_con[3], Map_Info.lat_con[4], Map_Info.lat_con[5]); strcat (buf_string, string); sprintf (string, "Minimum and Maximum density: %8.1f %8.1f\n\n", Map_Info.rhomn, Map_Info.rhomx); strcat (buf_string, string); sprintf (string, "Map Steps parallel to a, b, c: %5d %5d %5d\n\nSteps per A: %i\n\n", Map_Info.map_int[0], Map_Info.map_int[1], Map_Info.map_int[2], Map_Info.res); strcat (buf_string, string); if (!drvui->modulated) { sprintf (string, "Map Calculated Region: Axis Min Max\n" " x: %8.3f %8.3f\n" " y: %8.3f %8.3f\n" " z: %8.3f %8.3f\n", Map_Info.xlim[0], Map_Info.xlim[1], Map_Info.ylim[0], Map_Info.ylim[1], Map_Info.zlim[0], Map_Info.zlim[1]); } else { sprintf (string, "Map Calculated Region: Axis Min Max Axis Min Max\n" " x: %8.3f %8.3f x4: %8.3f %8.3f\n" " y: %8.3f %8.3f x5: %8.3f %8.3f\n" " z: %8.3f %8.3f x6: %8.3f %8.3f\n", Map_Info.xlim[0], Map_Info.xlim[1], Map_Info.x4lim[0], Map_Info.x4lim[1], Map_Info.ylim[0], Map_Info.ylim[1], Map_Info.x5lim[0], Map_Info.x5lim[1], Map_Info.zlim[0], Map_Info.zlim[1], Map_Info.x6lim[0], Map_Info.x6lim[1]); } strcat (buf_string, string); y += 250; Fl_Button *o = new Fl_Button (270, y, 80, 30, "Close"); o->callback ((Fl_Callback *) View_Help_Close_cb, &six); #if !defined (WIN32) && !defined (__APPLE__) helpwindow6->icon ((char *) drvui->icon); #endif box2->value (buf_string); helpwindow6->end (); helpwindow6->show (); } void Modify_Arrow_cb (Fl_Widget *, void *) { char value[8], color[40]; float length, diam; float pos[3], comp[3]; int start, end; const char *selection; if (!arrows->ArrowBuffer->selected ()) { arrows->AddButton->deactivate (); arrows->RemoveButton->deactivate (); return; } memset (color, 0, 40); arrows->ArrowBuffer->selection_position (&start, &end); selection = arrows->ArrowBuffer->line_text (start); arrows->ArrowInstr1->hide (); arrows->ArrowInstr->show (); sscanf (selection, "%f %f %f %f %f %f %f %f %s", &pos[0], &pos[1], &pos[2], &comp[0], &comp[1], &comp[2], &length, &diam, color); free ((char *) selection); if (strlen (color) && isalpha (color[0])) { sprintf (value, "%4.3f", pos[0]); arrows->Px->value (value); sprintf (value, "%4.3f", pos[1]); arrows->Py->value (value); sprintf (value, "%4.3f", pos[2]); arrows->Pz->value (value); sprintf (value, "%4.3f", comp[0]); arrows->Cx->value (value); sprintf (value, "%4.3f", comp[1]); arrows->Cy->value (value); sprintf (value, "%4.3f", comp[2]); arrows->Cz->value (value); sprintf (value, "%4.3f", length); arrows->Length->value (value); sprintf (value, "%4.3f", diam); arrows->Diameter->value (value); arrows->Color->value (color); arrows->AddButton->activate (); arrows->RemoveButton->activate (); New_Arrow_Input_cb (NULL, NULL); } return; } void Modify_Bonds_cb (Fl_Widget *, void *) { char from[10], color[40], type[10], to[10], value1[20]; float mind, maxd, diam; int i, start, end; int itype; const char *selection; if (!Bonds->BondBuffer->selected ()) { Bonds->New_Bond_Add->deactivate (); Bonds->New_Bond_Remove->deactivate (); return; } memset (color, 0, 40); Bonds->BondBuffer->selection_position (&start, &end); selection = Bonds->BondBuffer->line_text (start); Bonds->BondInstr1->hide (); Bonds->BondInstr->show (); (void) sscanf (selection, "%s %s %s %f %f %f %s", type, from, to, &diam, &mind, &maxd, color); itype = 0; if (!strncmp (type, "dash", 4)) { i = sscanf (selection, "%s %d %s %s %f %f %f %s", type, &itype, from, to, &diam, &mind, &maxd, color); if ( i < 4 ) { itype = 5; (void) sscanf (selection, "%s %s %s %f %f %f %s", type, from, to, &diam, &mind, &maxd, color); } } free ((char *) selection); Bonds->New_Bond_From->value (from); Bonds->New_Bond_To->value (to); sprintf (value1, "%2.3f", mind); Bonds->New_Bond_Min->value (value1); sprintf (value1, "%2.3f", maxd); Bonds->New_Bond_Max->value (value1); sprintf (value1, "%2.3f", diam); Bonds->New_Bond_Dia->value (value1); Bonds->New_Bond_Color->value (color); if (itype > 0) { Bonds->New_Bond_Style->set (); if (itype != 5) { sprintf (value1, "%3d", itype); Bonds->New_Bond_Dashes->value(value1); } } Bonds->New_Bond_Add->activate (); Bonds->New_Bond_Remove->activate (); } void Modify_Bonds_Distance_cb (Fl_Widget *, void *) { char atom[10], value[8]; float dist; int start, end; const char *selection; if (!Bonds->Bond_Output_Buffer->selected ()) { Bonds->New_Bond_To->value (""); Bonds->New_Bond_Add->deactivate (); Bonds->New_Bond_Remove->deactivate (); return; } memset (atom, 0, 10); Bonds->Bond_Output_Buffer->selection_position (&start, &end); selection = Bonds->Bond_Output_Buffer->line_text (start); sscanf (selection, "%s %f", atom, &dist); free ((char *) selection); if (strlen (atom) && isalpha (atom[0])) { Bonds->New_Bond_To->value (atom); sprintf (value, "%2.3f", .1); Bonds->New_Bond_Dia->value (value); sprintf (value, "%2.3f", dist - .1); Bonds->New_Bond_Min->value (value); sprintf (value, "%2.3f", dist + .1); Bonds->New_Bond_Max->value (value); Bonds->New_Bond_Color->value ("Red"); Bonds->New_Bond_Add->activate (); Bonds->New_Bond_Remove->activate (); New_Bond_Input_cb (NULL, NULL); } else { Bonds->New_Bond_To->value (""); Bonds->New_Bond_Add->deactivate (); Bonds->New_Bond_Remove->deactivate (); } return; } void Modify_Ellipsoids_cb (Fl_Widget *, void *) { char atom[10], color[40], string[10]; int no, i; int start, end; const char *selection; if (!ellipsoids->ColorInputBuf->selected ()) { ellipsoids->Atom_Combo->value (""); ellipsoids->Color_Combo->value (""); ellipsoids->New_Ellipsoid_Add->deactivate (); ellipsoids->New_Ellipsoid_Convert->deactivate (); return; } memset (atom, 0, 10); memset (color, 0, 40); ellipsoids->ColorInputBuf->selection_position (&start, &end); selection = ellipsoids->ColorInputBuf->line_text (start); sscanf (selection, "%s %s %s", atom, string, color); free ((char *) selection); while (strlen (atom) < 4) { strcat (atom, " "); } if (strlen (atom) && isalpha (atom[0])) { if (strstr (string, "*")) sprintf (string, "%4s *", atom); else { sscanf (string, "%d", &no); sprintf (string, "%4s%2d", atom, no); } ellipsoids->Atom_Combo->value (string); ellipsoids->Color_Combo->value (color); ellipsoids->New_Ellipsoid_Add->activate (); ellipsoids->New_Ellipsoid_Remove->activate (); set_tf_status (); // set the appropriate flags for (i = 0; i < natom; i++) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; if (check_atom_name (drvui->atoms[i].atom_l, atom) && drvui->atoms[i].TF_status == 1) { ellipsoids->New_Ellipsoid_Convert->activate (); break; } } New_Ellipsoid_Input_cb (NULL, NULL); } return; } void Modify_LonePair_cb (Fl_Widget *, void *) { char atom[10], value[8], color[40]; float d1, d2, height; int start, end, no; const char *selection; if (!LonePairs->LonePairBuffer->selected ()) { LonePairs->LonePair_Combo->value (""); return; } memset (atom, 0, 10); memset (color, 0, 40); LonePairs->LonePairBuffer->selection_position (&start, &end); selection = LonePairs->LonePairBuffer->line_text (start); LonePairs->LonePairInst1->hide (); LonePairs->LonePairInst->show (); sscanf (selection, " %s %d %f %f %f %s", atom, &no, &height, &d1, &d2, color); free ((char *) selection); if (strlen (atom) && isalpha (atom[0])) { LonePairs->LonePair_Combo->value (atom); sprintf (value, "%2.3f", d1); LonePairs->Radius1->value (value); sprintf (value, "%2.3f", d2); LonePairs->Radius2->value (value); sprintf (value, "%2.3f", height); LonePairs->Height->value (value); LonePairs->LonePair_Color->value (color); sprintf (value, "%d", no); LonePairs->Number->value (value); LonePairs->LonePair_Add->activate (); LonePairs->LonePair_Remove->activate (); } else { LonePairs->LonePair_Combo->value (""); LonePairs->Radius1->value (""); LonePairs->Radius2->value (""); LonePairs->Height->value (""); LonePairs->LonePair_Color->value (""); LonePairs->Number->value (""); LonePairs->LonePair_Add->deactivate (); LonePairs->LonePair_Remove->deactivate (); } } void Modify_Maps_cb (Fl_Widget *, void *) { char type[8], color[40], value[10]; float level; float step, top; int start, end; const char *selection; if (!Maps->MapsBuffer->selected ()) { return; } memset (type, 0, 8); memset (color, 0, 40); Maps->MapsBuffer->selection_position (&start, &end); selection = Maps->MapsBuffer->line_text (start); Maps->MapsInstr1->hide (); Maps->MapsInstr->show (); if (!drvui->Fourier2d) sscanf (selection, " %f %s %s", &level, type, color); else sscanf (selection, " %f %f %f %s", &level, &step, &top, color); free ((char *) selection); if (strlen (color) && isalpha (color[0])) { sprintf (value, "%2.3f", level); Maps->Level->value (value); if (drvui->Fourier2d) { sprintf (value, "%2.3f", step); Maps->Step->value (value); sprintf (value, "%2.3f", top); Maps->Top->value (value); } else { Maps->Type->value (type); } Maps->Color->value (color); Maps->Add_Button->activate (); Maps->Remove_Button->activate (); } else { Maps->Color->value (""); if (drvui->Fourier2d) { Maps->Step->value (""); Maps->Top->value (""); } else Maps->Type->value (""); Maps->Level->value (""); Maps->Add_Button->activate (); Maps->Remove_Button->deactivate (); } } void Modify_Polyhedra_cb (Fl_Widget *, void *) { char atom[10], color[40], type[10], to[10], value1[20]; float mind, maxd, transp; int start, end; int itype = 0; const char *selection; if (!Polyhedra->PolyhedraBuffer->selected ()) { Polyhedra->PolyInstr->hide (); Polyhedra->New_Polyhedra_Add->deactivate (); Polyhedra->New_Polyhedra_Remove->deactivate (); return; } memset (atom, 0, 10); memset (color, 0, 40); memset (to, 0, 10); transp = 0.0f; mind = 0.0f; maxd = 0.0f; Polyhedra->PolyhedraBuffer->selection_position (&start, &end); selection = Polyhedra->PolyhedraBuffer->line_text (start); Polyhedra->PolyInstr1->hide (); Polyhedra->PolyInstr->show (); sscanf (selection, "%s", type); if (!strncmp (type, "PS", 2)) { (void) sscanf (selection, "%s %s %f %f %s %*s %f", type, atom, &mind, &maxd, color, &transp); if (isdigit (color[0]) || color[0] == '.') { char color1[10], color2[10], color3[10]; (void) sscanf (selection, "%s %s %f %f %s %s %s %*s %f", type, atom, &mind, &maxd, color1, color2, color3, &transp); strcpy (color, color1); strcat (color, " "); strcat (color, color2); strcat (color, " "); strcat (color, color3); } itype = 0; } else if (!strncmp (type, "PV", 2)) { (void) sscanf (selection, "%s %s %s %f %f %s %*s %f", type, atom, to, &mind, &maxd, color, &transp); if (isdigit (color[0]) || color[0] == '.') { char color1[10], color2[10], color3[10]; (void) sscanf (selection, "%s %s %s %f %f %s %s %s %*s %f", type, atom, to, &mind, &maxd, color1, color2, color3, &transp); strcpy (color, color1); strcat (color, " "); strcat (color, color2); strcat (color, " "); strcat (color, color3); } itype = 1; } else if (!strncmp (type, "SH", 2)) { (void) sscanf (selection, "%s %s %f %f %s %*s %f", type, atom, &mind, &maxd, color, &transp); if (isdigit (color[0]) || color[0] == '.') { char color1[10], color2[10], color3[10]; (void) sscanf (selection, "%s %s %f %f %s %s %s %*s %f", type, atom, &mind, &maxd, color1, color2, color3, &transp); strcpy (color, color1); strcat (color, " "); strcat (color, color2); strcat (color, " "); strcat (color, color3); } itype = 2; } else if (!strncmp (type, "PL", 2)) { (void) sscanf (selection, "%s %s %f %f %s %*s %f", type, atom, &mind, &maxd, color, &transp); if (isdigit (color[0]) || color[0] == '.') { char color1[10], color2[10], color3[10]; (void) sscanf (selection, "%s %s %f %f %s %s %s %*s %f", type, atom, &mind, &maxd, color1, color2, color3, &transp); strcpy (color, color1); strcat (color, " "); strcat (color, color2); strcat (color, " "); strcat (color, color3); } itype = 3; } free ((char *) selection); Polyhedra->New_Polyhedra_From->value (atom); Polyhedra->Polyhedra_Combo->value (atom); Polyhedra_Combo_cb (NULL, NULL); Polyhedra->New_Polyhedra_To->value (to); sprintf (value1, "%2.3f", mind); Polyhedra->New_Polyhedra_Min->value (value1); sprintf (value1, "%2.3f", maxd); Polyhedra->New_Polyhedra_Max->value (value1); Polyhedra->New_Polyhedra_Color->value (color); if (transp > 0.) { sprintf (value1, "%.3f", transp); Polyhedra->New_Polyhedra_Transp->value (value1); } switch (itype) { case 0: Polyhedra->Polysz->set (); Polyhedra->Polyvert->clear (); Polyhedra->Polyshell->clear (); Polyhedra->Plane->clear (); break; case 1: Polyhedra->Polyvert->set (); Polyhedra->Polysz->clear (); Polyhedra->Polyshell->clear (); Polyhedra->Plane->clear (); break; case 2: Polyhedra->Polyvert->clear (); Polyhedra->Polyshell->set (); Polyhedra->Polysz->clear (); Polyhedra->Plane->clear (); break; case 3: Polyhedra->Plane->set (); Polyhedra->Polyvert->clear (); Polyhedra->Polysz->clear (); Polyhedra->Polyshell->clear (); } Polyhedra->New_Polyhedra_Add->activate (); Polyhedra->New_Polyhedra_Remove->activate (); return; } void Modify_Polyhedra_Distance_cb (Fl_Widget *, void *) { // callback routine entered when a selection is made in the polyhedra bond-distance table char atom[10], value[8]; float dist; int start, end; const char *selection; if (!Polyhedra->Polyhedra_Output_Buffer->selected ()) { Polyhedra->New_Polyhedra_To->value (""); Polyhedra->New_Polyhedra_Add->deactivate (); return; } memset (atom, 0, 10); Polyhedra->Polyhedra_Output_Buffer->selection_position (&start, &end); selection = Polyhedra->Polyhedra_Output_Buffer->line_text (start); sscanf (selection, "%s %f", atom, &dist); if (strlen (atom) && isalpha (atom[0])) { Polyhedra->New_Polyhedra_To->value (atom); sprintf (value, "%2.3f", dist - .2); Polyhedra->New_Polyhedra_Min->value (value); sprintf (value, "%2.3f", dist + .2); Polyhedra->New_Polyhedra_Max->value (value); Polyhedra->New_Polyhedra_Color->value ("Red"); Polyhedra->New_Polyhedra_Add->activate (); New_Polyhedra_Input_cb (NULL, NULL); } else { Polyhedra->New_Polyhedra_To->value (""); Polyhedra->New_Polyhedra_Add->deactivate (); Polyhedra->New_Polyhedra_Remove->deactivate (); } free ((char *) selection); return; } void Modify_Spheres_cb (Fl_Widget *, void *) { char atom[10], value[8], color[40], string[40]; float dist; int start, end, i, n; const char *selection; if (!Spheres->SphereBuffer->selected ()) { Spheres->Sphere_Combo->value (""); Spheres->New_Sphere_Size->value (""); Spheres->New_Sphere_Add->deactivate (); Spheres->New_Sphere_Convert->deactivate (); return; } memset (atom, 0, 10); memset (color, 0, 40); Spheres->SphereBuffer->selection_position (&start, &end); selection = Spheres->SphereBuffer->line_text (start); Spheres->SphereInstr1->hide (); Spheres->SphereInstr->show (); if (strlen (selection) == 0) return; // user clicked on empty line by mistake sscanf (selection, "%s %s %f %s", atom, string, &dist, color); while (strlen (atom) < 4) strcat (atom, " "); free ((char *) selection); if (strstr (string, "*")) n = -1; else (void) sscanf (string, "%d", &n); if (strlen (atom) && isalpha (atom[0])) { strcpy (string, atom); if (n < 0) strcpy (value, " *"); else sprintf (value, "%2d", n); strcat (string, value); Spheres->Sphere_Combo->value (string); sprintf (value, "%2.3f", dist); Spheres->New_Sphere_Size->value (value); Spheres->New_Sphere_Color->value (color); Spheres->New_Sphere_Add->activate (); Spheres->New_Sphere_Remove->activate (); for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (drvui->ellips[i].ellips_l, atom) && (drvui->ellips[i].ellips_n == n || n == -1) && drvui->ellips[i].ell_type == 1) Spheres->New_Sphere_Convert->activate (); } New_Sphere_Input_cb (NULL, NULL); } return; } void New_Arrow_Add_cb (class Fl_Widget *, int *action) { // Add new arrow to display list on Arrow Edit Screen char string[100], color[40]; int start, end; char *selection = NULL; arrows->ArrowInstr2->show (); if (arrows->ArrowBuffer->selected ()) { arrows->ArrowBuffer->selection_position (&start, &end); selection = arrows->ArrowBuffer->line_text (start); if (!*action) arrows->ArrowBuffer->remove (arrows->ArrowBuffer->line_start (start), arrows->ArrowBuffer->line_end (end) + 1); } if (*action) { strcpy (color, arrows->Color->value ()); trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); sprintf (string, "%6.3f %6.3f %6.3f %10.3f %6.3f %6.3f %10.3f %6.3f %s\n", atof (arrows->Px->value ()), atof (arrows->Py->value ()), atof (arrows->Pz->value ()), atof (arrows->Cx->value ()), atof (arrows->Cy->value ()), atof (arrows->Cz->value ()), atof (arrows->Length->value ()), atof (arrows->Diameter->value ()), color); if (selection) arrows->ArrowBuffer->replace (arrows->ArrowBuffer->line_start (start), arrows->ArrowBuffer->line_end (end) + 1, string); else arrows->ArrowBuffer->append (string); } if (selection) free ((char *) selection); arrows->Px->value (""); arrows->Py->value (""); arrows->Pz->value (""); arrows->Cx->value (""); arrows->Cy->value (""); arrows->Cz->value (""); arrows->Color->value (""); arrows->Diameter->value (""); arrows->Length->value (""); arrows->AddButton->deactivate (); arrows->RemoveButton->deactivate (); arrows->ArrowInstr->hide (); arrows->ArrowInstr1->show (); Edit_Arrow_Save_cb (NULL, &three); } void New_Arrow_Input_cb (class Fl_Widget *, void *) { // callback routine to make 'Add' new bond button active whenever all fields are non-blank if (!strlen (arrows->Px->value ())) return; if (!strlen (arrows->Py->value ())) return; if (!strlen (arrows->Pz->value ())) return; if (!strlen (arrows->Cx->value ())) return; if (!strlen (arrows->Cy->value ())) return; if (!strlen (arrows->Cz->value ())) return; if (!strlen (arrows->Length->value ())) return; if (!strlen (arrows->Diameter->value ())) return; if (!strlen (arrows->Color->value ())) return; arrows->AddButton->activate (); } void New_Bond_Add_cb (class Fl_Widget *, int *action) { // Add new bond to display list on Bond Edit Screen char string[100], type[5]; float dia, dmin, dmax; int start, end, numd; char *selection = NULL; Bonds->BondInstr2->show (); if (Bonds->BondBuffer->selected ()) { Bonds->BondBuffer->selection_position (&start, &end); selection = Bonds->BondBuffer->line_text (start); if (*action) Bonds->BondBuffer->remove (Bonds->BondBuffer->line_start (start), Bonds->BondBuffer->line_end (end) + 1); } if (!*action) { dia = (float) atof (Bonds->New_Bond_Dia->value ()); dmin = (float) atof (Bonds->New_Bond_Min->value ()); dmax = (float) atof (Bonds->New_Bond_Max->value ()); if (Bonds->New_Bond_Style->value ()) { strcpy (type, "dash"); numd = atoi (Bonds->New_Bond_Dashes->value ()); if (numd > 0) sprintf (string, "%4s %3d %4s %4s %9.3f %9.3f %9.3f %s\n", type, numd, Bonds->New_Bond_From->value (), Bonds->New_Bond_To->value (), dia, dmin, dmax, Bonds->New_Bond_Color->value ()); else sprintf (string, "%4s %4s %4s %9.3f %9.3f %9.3f %s\n", type, Bonds->New_Bond_From->value (), Bonds->New_Bond_To->value (), dia, dmin, dmax, Bonds->New_Bond_Color->value ()); } else { strcpy (type, "bond"); sprintf (string, "%4s %4s %4s %9.3f %9.3f %9.3f %s\n", type, Bonds->New_Bond_From->value (), Bonds->New_Bond_To->value (), dia, dmin, dmax, Bonds->New_Bond_Color->value ()); } if (selection) Bonds->BondBuffer->replace (Bonds->BondBuffer->line_start (start), Bonds->BondBuffer->line_end (end) + 1, string); else Bonds->BondBuffer->append (string); } if (selection) free ((char *) selection); Bonds->New_Bond_To->value (""); Bonds->New_Bond_Dia->value (""); Bonds->New_Bond_Min->value (""); Bonds->New_Bond_Max->value (""); Bonds->New_Bond_Color->value (""); Bonds->New_Bond_Style->value (0); Bonds->New_Bond_Dashes->value (""); Bonds->New_Bond_Add->deactivate (); Bonds->New_Bond_Remove->deactivate (); Bonds->BondInstr1->show (); Bonds->BondInstr->hide (); Edit_Bond_Save_cb (NULL, &three); } void New_Ellipsoid_Add_cb (class Fl_Widget *, int *action) { int start, end; char string[40], string2[40], atom[5], color[40], num[4]; int no, i = 0; char *selection = NULL; ellipsoids->Instr2->show (); strcpy (string, ellipsoids->Atom_Combo->value ()); strcpy (color, ellipsoids->Color_Combo->value ()); if (ellipsoids->ColorInputBuf->selected ()) { ellipsoids->ColorInputBuf->selection_position (&start, &end); selection = ellipsoids->ColorInputBuf->line_text (start); if (*action != 1) ellipsoids->ColorInputBuf->remove (ellipsoids->ColorInputBuf-> line_start (start), ellipsoids->ColorInputBuf->line_end (end) + 1); } ellipsoids->New_Ellipsoid_Add->deactivate (); ellipsoids->New_Ellipsoid_Convert->deactivate (); ellipsoids->New_Ellipsoid_Remove->deactivate (); ellipsoids->Instr1->show (); ellipsoids->Instr->hide (); if (*action == 1) { // add sscanf (string, "%s %s", atom, num); if (strstr (num, "*")) sprintf (string, "%4s * %s\n", atom, color); else { sscanf (num, "%d", &no); sprintf (string, "%4s %3d %s\n", atom, no, color); } if (selection) ellipsoids->ColorInputBuf->replace (ellipsoids->ColorInputBuf-> line_start (start), ellipsoids->ColorInputBuf-> line_end (end) + 1, string); else ellipsoids->ColorInputBuf->append (string); } else if (*action == 2) { // convert selection to sphere while (1) { // delete selected item from combo list if (ellipsoids->Atom_Combo->list.text (++i) == NULL) break; strcpy (string2, ellipsoids->Atom_Combo->list.text (i)); if (!strcmp (string, string2)) { ellipsoids->Atom_Combo->list.remove (i); break; } } if (!selection) return; // happens when the atom is not in the ellipsoid list, // but the user tried to force its conversion anyway sscanf (selection, "%s %s %s", atom, num, color); if (strstr (num, "*")) no = -1; else sscanf (num, "%d", &no); while (strlen (atom) < 4) strcat (atom, " "); for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (atom, drvui->ellips[i].ellips_l) && (no == drvui->ellips[i].ellips_n || no == -1)) { drvui->ellips[i].ell_type = 1; // no longer an ellipse drvui->spheres[drvui->nsphere].sphere_fn = 1; // it goes into frame 1 strcpy (drvui->spheres[drvui->nsphere].sphere_l, atom); // same name as ellipse if (no == -1) drvui->spheres[drvui->nsphere].sphere_n = no; else drvui->spheres[drvui->nsphere].sphere_n = drvui->ellips[i].ellips_n; drvui->spheres[drvui->nsphere].sphere_size = (drvui->ellips[i].ellips_RMS[0] + drvui->ellips[i].ellips_RMS[1] + drvui->ellips[i].ellips_RMS[2]) * drvui->Ellipsoid_Scale / 3.0f; //size strcpy (drvui->spheres[drvui->nsphere].sphere_col, color); i = drvui->n_ellips; } } if (!drvui->spheres) { drvui->spheres = (struct sphere_struct *) zalloc (20 * sizeof (struct sphere_struct)); if (!drvui->spheres) { Error_Box ("Unable to allocate storage for spheres."); return; } } if (++drvui->nsphere > drvui->nsphere_alloc) { drvui->spheres = (struct sphere_struct *) realloc (drvui->spheres, 20 * sizeof (struct sphere_struct)); if (!drvui->spheres) { Error_Box ("Unable to allocate storage for spheres."); exit (0); } drvui->nsphere_alloc += 20; } drvui->Str_File_Changed = 1; Update_Str (0); Generate_Drawing (0); } if (selection) free ((char *) selection); ellipsoids->Atom_Combo->value (""); ellipsoids->Color_Combo->value (""); Edit_Ellipsoid_Save_cb (NULL, &three); } void New_Ellipsoid_Input_cb (class Fl_Widget *, void *) { // callback routine to make 'Add' new ellipsoid button active whenever all required fields are non-blank if (!strlen (ellipsoids->Atom_Combo->value ())) return; if (!strlen (ellipsoids->Color_Combo->value ())) return; ellipsoids->New_Ellipsoid_Add->activate (); ellipsoids->New_Ellipsoid_Convert->activate (); } void New_Bond_Input_cb (class Fl_Widget *, void *) { // callback routine to make 'Add' new bond button active whenever all fields are non-blank if (!strlen (Bonds->New_Bond_To->value ())) return; if (!atof (Bonds->New_Bond_Dia->value ())) return; if (!atof (Bonds->New_Bond_Min->value ())) return; if (!atof (Bonds->New_Bond_Max->value ())) return; if (!strlen (Bonds->New_Bond_Color->value ())) return; Bonds->New_Bond_Add->activate (); } void New_Map_Add_cb (class Fl_Widget *, int *action) { // Add new map contour to display list on Map Edit Screen char string[100]; char value[20]; float level; int start, end; char *selection = NULL; Maps->MapsInstr2->show (); if (Maps->MapsBuffer->selected ()) { Maps->MapsBuffer->selection_position (&start, &end); selection = Maps->MapsBuffer->line_text (start); Maps->MapsBuffer->remove (Maps->MapsBuffer->line_start (start), Maps->MapsBuffer->line_end (end) + 1); } if (*action) { strcpy (value, Maps->Level->value ()); level = (float) atof (value); if (drvui->Fourier2d) { float step, top; strcpy (value, Maps->Step->value ()); step = (float) atof (value); strcpy (value, Maps->Top->value ()); top = (float) atof (value); sprintf (string, "%7.3f %7.3f %7.3f %s\n", level, step, top, Maps->Color->value ()); } else { sprintf (string, "%8.3f %6s %s\n", level, Maps->Type->value (), Maps->Color->value ()); } Maps->MapsBuffer->append (string); } if (selection) free ((char *) selection); Maps->Level->value (""); if (drvui->Fourier2d) { Maps->Step->value (""); Maps->Top->value (""); } Maps->Add_Button->deactivate (); Maps->Remove_Button->deactivate (); Maps->MapsInstr1->show (); Maps->MapsInstr->hide (); Edit_Maps_Save_cb (NULL, &three); } void New_Map_Input_cb (Fl_Widget *, void *) { // callback routine to make 'Add' new map level button active whenever all fields are non-blank if (!strlen (Maps->Color->value ())) return; if (!strlen (Maps->Level->value ())) return; if (drvui->Fourier2d) { if (!strlen (Maps->Step->value ())) return; if (!strlen (Maps->Top->value ())) return; } else if (!strlen (Maps->Type->value ())) return; Maps->Add_Button->activate (); } void New_Polyhedra_Add_cb (class Fl_Widget *, int *action) { // Add new polyhedron to display list on Polyhedra Edit Screen char string[100]; float dmin, dmax, transp; char temp[10]; char atom1[5], atom2[5], type[3] = "PS"; int start, end, i; char *selection = NULL; Polyhedra->PolyInstr2->show (); if (Polyhedra->PolyhedraBuffer->selected ()) { Polyhedra->PolyhedraBuffer->selection_position (&start, &end); selection = Polyhedra->PolyhedraBuffer->line_text (start); if (!*action) Polyhedra->PolyhedraBuffer->remove (Polyhedra->PolyhedraBuffer-> line_start (start), Polyhedra->PolyhedraBuffer-> line_end (end) + 1); } if (*action) { strcpy (temp, Polyhedra->New_Polyhedra_Min->value ()); dmin = (float) atof (temp); dmax = (float) atof (Polyhedra->New_Polyhedra_Max->value ()); transp = (float) atof (Polyhedra->New_Polyhedra_Transp->value ()); strcpy (atom1, Polyhedra->New_Polyhedra_From->value ()); strcpy (atom2, Polyhedra->New_Polyhedra_To->value ()); if (Polyhedra->Polysz->value ()) { strcpy (type, "PS"); strcpy (atom2, ""); dmin = 0.005f; } if (Polyhedra->Polyvert->value ()) { strcpy (type, "PV"); dmin = 0.005f; } if (Polyhedra->Polyshell->value ()) { strcpy (type, "SH"); strcpy (atom2, ""); } if (Polyhedra->Plane->value ()) { strcpy (type, "PL"); strcpy (atom2, ""); dmin = 0.005f; } if (transp > 0.0f) sprintf (string, " %2s %4s %4s %9.3f %9.3f %s filter %.3f\n", type, atom1, atom2, dmin, dmax, Polyhedra->New_Polyhedra_Color->value (), transp); else sprintf (string, " %2s %4s %4s %9.3f %9.3f %s\n", type, atom1, atom2, dmin, dmax, Polyhedra->New_Polyhedra_Color->value ()); if (selection) Polyhedra->PolyhedraBuffer->replace (Polyhedra->PolyhedraBuffer-> line_start (start), Polyhedra->PolyhedraBuffer-> line_end (end) + 1, string); else Polyhedra->PolyhedraBuffer->append (string); if (Polyhedra->Edge_Color->value()) { int found = 0; for ( i = 0; inedges; i++) { if (!strcmp (drvui->polyedges[i].name, atom1)) { strcpy (drvui->polyedges[i].color, Polyhedra->Edge_Color->value()); drvui->polyedges[i].radius = (float) atof (Polyhedra->Edge_Radius->value()); found = 1; break; } } if (found == 0) { trim_string (atom1, 4); strcpy (drvui->polyedges[drvui->nedges].name, atom1); strcpy (drvui->polyedges[drvui->nedges].color, Polyhedra->Edge_Color->value()); drvui->polyedges[drvui->nedges++].radius = (float) atof (Polyhedra->Edge_Radius->value()); check_dynamic_storage (); } } } if (selection) free ((char *) selection); Polyhedra->New_Polyhedra_To->value (""); Polyhedra->New_Polyhedra_Min->value (""); Polyhedra->New_Polyhedra_Max->value (""); Polyhedra->New_Polyhedra_Color->value (""); Polyhedra->New_Polyhedra_Transp->value (""); Polyhedra->New_Polyhedra_Add->deactivate (); Polyhedra->New_Polyhedra_Remove->deactivate (); Polyhedra->PolyInstr1->show (); Edit_Polyhedra_Save_cb (NULL, &three); } void New_Lone_Pair_Add_cb (class Fl_Widget *, int *action) { // Add/remove lone pair in display list on Lone-Pair Edit Screen char string[100]; float height, radius1, radius2; int start, end; int no; char *selection = NULL; LonePairs->LonePairInst2->show (); if (LonePairs->LonePairBuffer->selected ()) { LonePairs->LonePairBuffer->selection_position (&start, &end); selection = LonePairs->LonePairBuffer->line_text (start); if (*action != 1) LonePairs->LonePairBuffer->remove (LonePairs->LonePairBuffer-> line_start (start), LonePairs->LonePairBuffer->line_end (end) + 1); } if (*action == 1) { height = (float) atof (LonePairs->Height->value ()); radius1 = (float) atof (LonePairs->Radius1->value ()); radius2 = (float) atof (LonePairs->Radius2->value ()); no = atoi (LonePairs->Number->value ()); sprintf (string, " %4s %2d%9.3f%9.3f%9.3f %s\n", LonePairs->LonePair_Combo->value (), no, height, radius1, radius2, LonePairs->LonePair_Color->value ()); if (selection) LonePairs->LonePairBuffer->replace (LonePairs->LonePairBuffer-> line_start (start), LonePairs->LonePairBuffer-> line_end (end) + 1, string); else LonePairs->LonePairBuffer->append (string); } if (selection) free ((char *) selection); LonePairs->Number->value (""); LonePairs->Height->value (""); LonePairs->Radius1->value (""); LonePairs->Radius2->value (""); LonePairs->LonePair_Color->value (""); LonePairs->LonePair_Add->deactivate (); LonePairs->LonePair_Remove->deactivate (); LonePairs->LonePairInst1->show (); LonePairs->LonePairInst->hide (); Edit_Lone_Pair_Save_cb (NULL, &three); } void New_Polyhedra_Input_cb (class Fl_Widget *, void *) { // callback routine to make 'Add' new polyhedra button active whenever all required fields are non-blank if (Polyhedra->Polyvert->value () && !strlen (Polyhedra->New_Polyhedra_To->value ())) return; if (Polyhedra->Polyshell->value () && atof (Polyhedra->New_Polyhedra_Min->value ()) == 0.0) return; if (atof (Polyhedra->New_Polyhedra_Max->value ()) == 0.0) return; if (!strlen (Polyhedra->New_Polyhedra_Color->value ())) return; Polyhedra->New_Polyhedra_Add->activate (); } void New_Sphere_Add_cb (class Fl_Widget *, int *action) { // * action == 0 - delete a sphere // == 1 - add new sphere // == 2 - convert existing sphere to ellipsoid (only if Uij's available) char string[100]; int start, end, i, n; float size; char atom1[10], num[4], color[40]; char *selection = NULL; size = (float) atof (Spheres->New_Sphere_Size->value ()); Spheres->SphereInstr2->show (); strcpy (atom1, Spheres->Sphere_Combo->value ()); if (Spheres->SphereBuffer->selected ()) { Spheres->SphereBuffer->selection_position (&start, &end); selection = Spheres->SphereBuffer->line_text (start); if (*action != 1) Spheres->SphereBuffer->remove (Spheres->SphereBuffer->line_start (start), Spheres->SphereBuffer->line_end (end) + 1); } if (*action == 1) { sprintf (string, "%6s %9.3f %s\n", atom1, size, Spheres->New_Sphere_Color->value ()); if (selection) Spheres->SphereBuffer->replace (Spheres->SphereBuffer->line_start (start), Spheres->SphereBuffer->line_end (end) + 1, string); else Spheres->SphereBuffer->append (string); } else if (*action == 2) { if (selection && strlen (selection) > 0) { sscanf (selection, "%s %s %f %s", atom1, num, &size, color); if (strstr (num, "*")) n = -1; else (void) sscanf (num, "%d", &n); } else { strcpy (string, atom1); sscanf (string, "%s %d", atom1, &n); if (strstr (string, "*")) n = -1; strcpy (color, Spheres->New_Sphere_Color->value ()); } while (strlen (atom1) < 4) strcat (atom1, " "); for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (atom1, drvui->ellips[i].ellips_l) && drvui->ellips[i].ell_type < 1000 && (drvui->ellips[i].ellips_n == n || n == -1)) { drvui->ellips[i].ell_type = 1001; strcpy (drvui->ellips[i].ellips_col, color); drvui->do_ellipsoids = 1; } } } free ((char *) selection); Spheres->New_Sphere_Size->value (""); Spheres->New_Sphere_Color->value (""); Spheres->Sphere_Combo->value (""); Spheres->New_Sphere_Add->deactivate (); Spheres->New_Sphere_Remove->deactivate (); Spheres->New_Sphere_Convert->deactivate (); Spheres->SphereInstr->hide (); Spheres->SphereInstr1->show (); Edit_Spheres_Save_cb (NULL, &three); } void New_Sphere_Input_cb (class Fl_Widget *, void *) { int i, n; char atom[5], number[5]; // callback routine to make 'Add' new sphere button active whenever all required fields are non-blank if (atof (Spheres->New_Sphere_Size->value ()) == 0.0) return; if (!strlen (Spheres->New_Sphere_Color->value ())) return; Spheres->New_Sphere_Add->activate (); (void) sscanf (Spheres->Sphere_Combo->value (), "%s %s", atom, number); if (strstr (number, "*")) { n = -1; } else { (void) sscanf (number, "%d", &n); } while (strlen (atom) < 4) strcat (atom, " "); for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (atom, drvui->ellips[i].ellips_l) && (drvui->ellips[i].ellips_n == n || n == -1) && drvui->ellips[i].ell_type == 1) { Spheres->New_Sphere_Convert->activate (); } } } void next_focus (void) { // routine to change focus to next widget when is pushed Fl_Widget *o = Fl::focus (); // get pointer to widget with focus if (o == drvui->Origin_X) { // from Origin_X go to Origin_Y drvui->Origin_Y->take_focus (); drvui->Origin_Y->position (0); // highlight text drvui->Origin_Y->mark (strlen (drvui->Origin_Y->value ())); return; } if (o == drvui->Origin_Y) { drvui->Origin_Z->take_focus (); drvui->Origin_Z->position (0); drvui->Origin_Z->mark (strlen (drvui->Origin_Z->value ())); return; } if (o == drvui->Origin_Z) { drvui->X_Rot->take_focus (); drvui->X_Rot->position (0); drvui->X_Rot->mark (strlen (drvui->X_Rot->value ())); return; } if (o == drvui->X_Rot) { drvui->Y_Rot->take_focus (); drvui->Y_Rot->position (0); drvui->Y_Rot->mark (strlen (drvui->Y_Rot->value ())); return; } if (o == drvui->Y_Rot) { drvui->Z_Rot->take_focus (); drvui->Z_Rot->position (0); drvui->Z_Rot->mark (strlen (drvui->Z_Rot->value ())); return; } if (o == drvui->Z_Rot) { drvui->X_Min->take_focus (); return; } // set up the tab loop on the parameter edit screen if (edtprm) { if (o == edtprm->Magnification) { edtprm->List->take_focus (); edtprm->List->position (0); edtprm->List->mark (strlen (edtprm->List->value ())); } if (o == edtprm->List) { edtprm->DepthCue->take_focus (); edtprm->DepthCue->position (0); edtprm->DepthCue->mark (strlen (edtprm->DepthCue->value ())); } if (o == edtprm->DepthCue) { edtprm->Mol_Comp_Dist->take_focus (); edtprm->Mol_Comp_Dist->position (0); edtprm->Mol_Comp_Dist->mark (strlen (edtprm->Mol_Comp_Dist->value ())); } if (o == edtprm->Mol_Comp_Dist) { edtprm->Cell_Edge_Width->take_focus (); edtprm->Cell_Edge_Width->position (0); edtprm->Cell_Edge_Width->mark (strlen (edtprm->Cell_Edge_Width->value ())); } if (o == edtprm->Cell_Edge_Width) { edtprm->Poly_Limit->take_focus (); edtprm->Poly_Limit->position (0); edtprm->Poly_Limit->mark (strlen (edtprm->Poly_Limit->value ())); } if (o == edtprm->Poly_Limit) { edtprm->Phong_Refl->take_focus (); edtprm->Phong_Refl->position (0); edtprm->Phong_Refl->mark (strlen (edtprm->Phong_Refl->value ())); } if (o == edtprm->Phong_Refl) { edtprm->Phong_Size->take_focus (); edtprm->Phong_Size->position (0); edtprm->Phong_Size->mark (strlen (edtprm->Phong_Size->value ())); } if (o == edtprm->Phong_Size) { edtprm->Ambient_Finish->take_focus (); edtprm->Ambient_Finish->position (0); edtprm->Ambient_Finish->mark (strlen (edtprm->Ambient_Finish->value ())); } if (o == edtprm->Ambient_Finish) { edtprm->Diffuse_Finish->take_focus (); edtprm->Diffuse_Finish->position (0); edtprm->Diffuse_Finish->mark (strlen (edtprm->Diffuse_Finish->value ())); } if (o == edtprm->Diffuse_Finish) { edtprm->Specular_Finish->take_focus (); edtprm->Specular_Finish->position (0); edtprm->Specular_Finish->mark (strlen (edtprm->Specular_Finish->value ())); } if (o == edtprm->Specular_Finish) { edtprm->Finish_Roughness->take_focus (); edtprm->Finish_Roughness->position (0); edtprm->Finish_Roughness->mark (strlen (edtprm->Finish_Roughness->value ())); } if (o == edtprm->Finish_Roughness) { edtprm->Magnification->take_focus (); edtprm->Magnification->position (0); edtprm->Magnification->mark (strlen (edtprm->Magnification->value ())); } } // set up the tab loop on the ellipsoid edit screen if (ellipsoids) { if (o == ellipsoids->Probability) { ellipsoids->Axis_Width->take_focus (); ellipsoids->Axis_Width->position (0); ellipsoids->Axis_Width->mark (strlen (ellipsoids->Axis_Width->value ())); } if (o == ellipsoids->Axis_Width) { ellipsoids->Axis_Color->take_focus (); // ellipsoids->Axis_Color->position(0); // ellipsoids->Axis_Color->mark(strlen(ellipsoids->Axis_Color->value())); } if (o == ellipsoids->Axis_Color) { ellipsoids->Cutout_Color->take_focus (); // ellipsoids->Cutout_Color->position(0); // ellipsoids->Cutout_Color->mark(strlen(ellipsoids->Cutout_Color->value())); } if (o == ellipsoids->Cutout_Color) { ellipsoids->Probability->take_focus (); ellipsoids->Probability->position (0); ellipsoids->Probability->mark (strlen (ellipsoids->Probability->value ())); } } } void Polyhedra_Combo_cb (Fl_Widget *, void *) { // update bond distance table when the atom in the combo box is changed const char *atom; char value[10]; int i; if (!drvui->table) drvui->table = (char *) zalloc (20480 * sizeof (char)); atom = Polyhedra->Polyhedra_Combo->value (); // get name from combo box Polyhedra->New_Polyhedra_From->value (atom); // put it in the 'From' location Load_Bond_Data (atom, drvui->table); Polyhedra->Polyhedra_Output_Buffer->text (drvui->table); for (i = 0; inedges; i++) { if (!strcmp (atom, drvui->polyedges[i].name)) { Polyhedra->Edge_Color->value( (const char*) drvui->polyedges[i].color); sprintf (value, "%.3f", drvui->polyedges[i].radius); Polyhedra->Edge_Radius->value(value); return; } } Polyhedra->Edge_Color->value(""); Polyhedra->Edge_Radius->value(""); } void Polyhedra_Frame_Combo_cb (Fl_Widget *, void *) { // routine called when the frame number is changed on the Polyhedra Edit Screen int i, j; char atom1[5]; char atom2[5]; char widget[16382]; char atoms[100][5]; char color[40]; char string[100]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Polyhedra->Frame_No->value ()); int nlist = Get_Unique_Atoms (atoms, Frame_No); // get unique atom names in sorted list Polyhedra->Polyhedra_Combo->list.clear (); // clear out the old names for (j = 0; j < nlist; j++) { // add atom names in alphabetic order Polyhedra->Polyhedra_Combo->list.add (atoms[j]); } Polyhedra->Polyhedra_Combo->value (atoms[0]); // load first one in window Polyhedra_Combo_cb (NULL, NULL); widget[0] = '\0'; for (i = 1; i < drvui->npoly; i++) { if (drvui->polyhedra[i].poly_fn != Frame_No) continue; //skip if not for this frame float d1, d2; char type[3] = "PS"; memset (atom1, 0, 5); memset (atom2, 0, 5); strncpy (atom1, drvui->polyhedra[i].poly_l, 4); strncpy (atom2, drvui->polyhedra[i].poly_t, 4); if (strlen (atom2)) strcpy (type, "PV"); d1 = drvui->polyhedra[i].poly_min; if (d1 > 0.005) strcpy (type, "SH"); d2 = drvui->polyhedra[i].poly_size; strcpy (color, drvui->polyhedra[i].poly_col); if (color[strlen (color) - 1] < ' ') color[strlen (color) - 1] = 0; if (strlen (color) > 25) color[25] = 0; trim_string (atom1, 5); if (strlen (atom2)) trim_string (atom2, 5); sprintf (string, " %2s %4s %4s %9.3f %9.3f %s\n", type, atom1, atom2, d1, d2, color); strcat (widget, string); } for (i = 1; i < drvui->nplane; i++) { float d1, d2; char type[3] = "PL"; strncpy (atom1, drvui->planes[i].plane_l, 4); strcpy (atom2, ""); atom1[4] = 0; for (j = 3; j >= 0; --j) { if (atom1[j] == ' ') atom1[j] = 0; } d1 = 0.; d2 = drvui->planes[i].plane_size; strcpy (color, drvui->planes[i].plane_col); if (color[strlen (color) - 1] < ' ') color[strlen (color) - 1] = 0; if (strlen (color) > 25) color[25] = 0; sprintf (string, " %s %4s %4s %9.3f %9.3f %s\n", type, atom1, atom2, d1, d2, color); strcat (widget, string); } Polyhedra->PolyhedraBuffer->text (widget); Polyhedra->PolyInstr1->show (); Polyhedra->PolyInstr->hide (); } void Sphere_Combo_cb (Fl_Widget *, void *) { // load size and color when the Sphere Combo is changed Spheres->New_Sphere_Size->value ("0.4"); Spheres->New_Sphere_Color->value ("Red"); Spheres->New_Sphere_Add->activate (); /* for (i=1; in_ellips; i++) { if (check_atom_name(atom1,drvui->ellips_l[i]) && drvui->ell_type[i] < 1000 && drvui->ell_type[i] >= 0) { Spheres->New_Sphere_Convert->activate(); i = drvui->n_ellips; } } */ } struct combo_atoms_struct { char combo_atoms[7]; }; void Sphere_Frame_Combo_cb (Fl_Widget *, void *) { // routine called when the frame number is changed on the Spheres Edit Screen int i, j, no_ad, n, n_combo = 0; char atom[5]; char tstring[5]; struct combo_atoms_struct *combo; char widget[16382]; char color[40]; char string[100]; int Frame_No = 1; combo = (combo_atoms_struct *) zalloc (drvui->atom_alloc * sizeof (struct combo_atoms_struct)); if (!combo) { Error_Box ("Unable to allocate space for combo atoms.\n"); exit (0); } if (drvui->max_frame > 1) Frame_No = atoi (Spheres->Frame_No->value ()); Spheres->Sphere_Combo->list.add (""); // add a dummy at start for (j = 0; j < natom; j++) { memset (atom, 0, 5); if (drvui->atoms[j].atom_fn != Frame_No) continue; strcpy (atom, drvui->atoms[j].atom_l); strcpy (string, drvui->atoms[j].atom_l); n = drvui->atoms[j].sv_atom_n;; no_ad = 0; for (i = 1; i < drvui->n_ellips; i++) { if (check_atom_name (atom, drvui->ellips[i].ellips_l) && drvui->ellips[i].ell_type > 1000 && drvui->ellips[i].ellips_n == n) { no_ad = 1; i = drvui->n_ellips; } } if (!no_ad) { sprintf (tstring, "%2d", n); strcat (string, tstring); Spheres->Sphere_Combo->list.add (string); n = 1; for (i = 0; i < n_combo; i++) { if (check_atom_name (atom, combo[i].combo_atoms)) n = 0; } if (n) { strcpy (string, atom); strcat (string, " *"); strcpy (combo[n_combo++].combo_atoms, string); } } } for (i = 0; i < n_combo; i++) Spheres->Sphere_Combo->list.insert (i + 2, combo[i].combo_atoms); Spheres->Sphere_Combo->value (""); // load blank in window Sphere_Combo_cb (NULL, NULL); widget[0] = '\0'; for (i = 1; i < drvui->nsphere; i++) { // process sphere info if (drvui->spheres[i].sphere_fn != Frame_No) continue; //skip if not for this frame float d1; d1 = drvui->spheres[i].sphere_size; strcpy (atom, drvui->spheres[i].sphere_l); while (strlen (atom) < 4) strcat (atom, " "); strcpy (color, drvui->spheres[i].sphere_col); if (drvui->spheres[i].sphere_n > 0) { sprintf (string, "%4s%2d %9.3f %s\n", atom, drvui->spheres[i].sphere_n, d1, color); } else { sprintf (string, "%4s * %9.3f %s\n", atom, d1, color); } strcat (widget, string); } Spheres->SphereBuffer->text (widget); if (strlen (widget) > 5) Spheres->SphereInstr1->show (); free (combo); } void View_Console_cb (void) // callback to list the 'cns' file { // see View_Listing_cb for detailed comments static int one = 1; // callback routine to view the console listing if (!strlen (drvui->Cur_File)) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } if (!listwindow1) { listwindow1 = new Fl_Window (50, 50, 680, 450, "Console Output"); listwindow1->begin (); listwindow1->callback ((Fl_Callback *) View_Listing_Close_cb, &one); Fl_Text_Editor *display = new Fl_Text_Editor (0, 0, 680, 410); textbuf1 = new Fl_Text_Buffer; display->buffer (textbuf1); display->textfont (FL_COURIER); Fl_Button *o = new Fl_Button (300, 415, 80, 30, "Close"); o->tooltip ("Close this window and discard all changes."); o->callback ((Fl_Callback *) View_Listing_Close_cb, &one); listwindow1->end (); #if !defined (WIN32) && !defined (__APPLE__) listwindow1->icon ((char *) drvui->icon); #endif } textbuf1->loadfile (drvui->Cur_Console); listwindow1->show (); } void View_Cursor_cb (void) // callback to show a dedicated window for { // Graphics Cursor feedback static int five = 5; if (!strlen (drvui->Cur_File)) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } if (!listwindow5) { listwindow5 = new Fl_Window (50, 50, 550, 550, "Geometry Information"); listwindow5->begin (); listwindow5->callback ((Fl_Callback *) View_Listing_Close_cb, &five); drvui->Cursor_posW = new Fl_Browser (15, 15, 520, 450); static int bwidths[] = { 160,100,80,80,80,0 }; static const Fl_Menu_Item resetmodes[] = { {"never", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {"after 2 atoms", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {"after 3 atoms", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {"after 4 atoms", 0, NULL, (void *) 0, 0, 0, 0, 14, 56}, {0, 0, 0, 0, 0, 0, 0, 0, 0} }; drvui->Cursor_posW->column_widths (bwidths); drvui->Cursor_posW->column_char ('\t'); drvui->Cursor_posW->type (FL_MULTI_BROWSER); drvui->Cursor_posW->box (FL_FRAME_BOX); drvui->Cursor_posW->color (FL_BACKGROUND_COLOR); update_cursor_window(); listwindow5->resizable(drvui->Cursor_posW); Fl_Choice *p = drvui->Cursor_reset = new Fl_Choice (220, 480, 125, 25, "Reset list "); p->align (FL_ALIGN_LEFT); p->callback (Cursor_Reset_Combo_cb); p->labelfont (1); p->menu (resetmodes); p->value (0); Fl_Button *o = new Fl_Button (240, 515, 80, 30, "Close"); o->tooltip ("Close this window"); o->callback ((Fl_Callback *) View_Listing_Close_cb, &five); listwindow5->end (); #if !defined (WIN32) && !defined (__APPLE__) listwindow5->icon ((char *) drvui->icon); #endif } listwindow5->show (); } void View_File_cb (void) // callback to view any file { // see View_Listing_cb for detailed comments static int three = 3; char *newfile; static char label[100]; // callback routine to view the any file if (!listwindow3) { listwindow3 = new Fl_Window (50, 50, 680, 450, ""); listwindow3->begin (); listwindow3->callback ((Fl_Callback *) View_Listing_Close_cb, &three); Fl_Text_Editor *display = new Fl_Text_Editor (0, 0, 680, 410); textbuf3 = new Fl_Text_Buffer; display->buffer (textbuf3); display->textfont (FL_COURIER); Fl_Button *o = new Fl_Button (300, 415, 80, 30, "Close"); o->tooltip ("Close this window."); o->callback ((Fl_Callback *) View_Listing_Close_cb, &three); listwindow3->end (); #if !defined (WIN32) && !defined (__APPLE__) listwindow3->icon ((char *) drvui->icon); #endif } newfile = fl_file_chooser ("Select File to View", "*.*", NULL, 1); if (newfile) { textbuf3->loadfile (newfile); sprintf (label, "File View: %s", newfile); listwindow3->label (label); listwindow3->show (); } } void View_Listing_cb (void) // callback to list the '.out' file { static int two = 2; if (!strlen (drvui->Cur_File)) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } // callback to view listing file if (!listwindow2) { listwindow2 = new Fl_Window (50, 50, 760, 450, "Listing View"); listwindow2->begin (); listwindow2->callback ((Fl_Callback *) View_Listing_Close_cb, &two); Fl_Text_Display *display = new Fl_Text_Display (0, 0, 760, 410); display->textfont (FL_COURIER); textbuf2 = new Fl_Text_Buffer; display->buffer (textbuf2); Fl_Button *o = new Fl_Button (340, 415, 80, 30, "Close"); o->tooltip ("Close this window and discard all changes."); o->callback ((Fl_Callback *) View_Listing_Close_cb, &two); listwindow2->end (); #if !defined (WIN32) && !defined (__APPLE__) listwindow2->icon ((char *) drvui->icon); #endif } textbuf2->loadfile (drvui->Cur_Listing); listwindow2->show (); } void View_Listing_Close_cb (Fl_Window *, int *arg) // callback to hide listing windows { switch (*arg) { case 1: listwindow1->hide (); break; case 2: listwindow2->hide (); break; case 3: listwindow3->hide (); break; case 4: listwindow4->hide (); break; case 5: listwindow5->hide (); break; } } void View_POV_cb (void) { // Callback routine to view the POV file char cmd[512], incpath[256], errfile[1024]; int i; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } Update_Str (0); // Update str file Generate_Drawing (0); // Update picture Fl::flush (); // Clear the menu bleed through incpath[0] = '\0'; if (strlen (drvui->POV_Include) > 10) strcpy (incpath, drvui->POV_Include); // make copy of colors.inc full path name #ifdef WIN32 strcpy (cmd, "\"\""); // build the command string strcat (cmd, drvui->POV_Path); // for Windows strcat (cmd, "\""); strcat (cmd, " "); strcat (cmd, drvui->POV_Options); strcat (cmd, " "); strcat (cmd, " +I\""); #else strcpy (cmd, drvui->POV_Path); // build command string strcat (cmd, " "); // for Linux strcat (cmd, drvui->POV_Options); strcat (cmd, " "); if (strlen (incpath) > 0) { strcat (cmd, " +HI"); strcat (cmd, incpath); strcat (cmd, " "); } #endif strcat (cmd, drvui->Cur_Root); strcat (cmd, ".pov"); strcpy (errfile, drvui->Cur_Root); strcat (errfile, ".err"); #ifdef WIN32 strcat (cmd, "\"\""); #else strcat (cmd, " +GF"); strcat (cmd, errfile); #endif FILE *ef = fopen (errfile, "w"); fprintf (ef, "An error occurred running the POVRAY program.\n"); fprintf (ef, "The most probable cause is that the path is not correct.\n"); fprintf (ef, "Check settings in File/Configure/POV menu\n"); fclose (ef); Fl::flush (); #ifdef WIN32 drvui->mainWindow->hide (); #endif i = system (cmd); // call the POV program #ifdef WIN32 drvui->mainWindow->show (); #endif if (i != 0) { if (!listwindow4) { static int four = 4; listwindow4 = new Fl_Window (50, 50, 760, 450, "POV error messages"); listwindow4->begin (); listwindow4->callback ((Fl_Callback *) View_Listing_Close_cb, &four); Fl_Text_Display *display = new Fl_Text_Display (0, 0, 760, 410); display->textfont (FL_COURIER); textbuf4 = new Fl_Text_Buffer; display->buffer (textbuf4); Fl_Button *o = new Fl_Button (340, 415, 80, 30, "Close"); o->tooltip ("Close this window."); o->callback ((Fl_Callback *) View_Listing_Close_cb, &four); listwindow4->end (); #if !defined (WIN32) && !defined (__APPLE__) listwindow4->icon ((char *) drvui->icon); #endif } textbuf4->loadfile (errfile); listwindow4->show (); // Error_Box("An error occurred running the POVRAY program.\nCheck settings in File/Configure/POV menu\nand contents of POV output file PROJECT.err."); } else unlink (errfile); } void Write_Map_cb (void) { int i, j, k, ijk; FILE *mapout; char *newfile = fl_file_chooser ("Select Output 'grd'", "*.*", Maps->Filename->value (), 1); if (newfile) { if (!(mapout = fopen (newfile, "w"))) { Error_Box ("Unable to open selected output file."); return; } if (!FourierPt) { Error_Box ("Fourier Map Not Available."); fclose (mapout); return; } fprintf (mapout, "%s\n", Map_Info.title); fprintf (mapout, "%f %f %f %f %f %f\n", Map_Info.lat_con[0], Map_Info.lat_con[1], Map_Info.lat_con[2], Map_Info.lat_con[3], Map_Info.lat_con[4], Map_Info.lat_con[5]); fprintf (mapout, "%d %d %d\n", Map_Info.map_int[0], Map_Info.map_int[1], Map_Info.map_int[2]); ijk = 0; /* Write the Rho values */ for (i = 0; i < Map_Info.map_int[0]; i++) { for (j = 0; j < Map_Info.map_int[1]; j++) { for (k = 0; k < Map_Info.map_int[2]; k++) { fprintf (mapout, " %f\n", FourierPt[ijk++]); } } } fclose (mapout); Maps->Filename->value (newfile); FourierMapType = 1; // new type Maps->MapType->value ("GSAS - grd"); } } void Dump_View_cb (void) { FILE *fp; char file[256]; int state = GL2PS_OVERFLOW, buffsize = 0; int format = GL2PS_EPS; int sort; int options = GL2PS_DRAW_BACKGROUND | GL2PS_NO_BLENDING | GL2PS_OCCLUSION_CULL | GL2PS_BEST_ROOT | GL2PS_SILENT | GL2PS_TIGHT_BOUNDING_BOX; int nbcol = 16; GLint viewport[4]; float cpx, cpy, cpz; float m[16]; GLfloat mat_specular[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat light_ambient[] = { 0.5f, 0.5f, 0.5f, 1.0f }; GLfloat light_specular[] = { 0.1f, 0.1f, 0.1f, 1.0f }; GLfloat light_diffuse[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat mat_shininess[] = { 0.8f }; GLfloat light_position[] = { 0.0f, 1.0f, 1.0f, 0.0f }; GLfloat light_direction[] = { 0.0f, -1.0f, 0.0f }; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } // if (ReadFourMap) // sort = GL2PS_SIMPLE_SORT; // else sort = GL2PS_BSP_SORT; Update_Str (0); // Update str file Generate_Drawing (0); // Update picture glGetIntegerv (GL_VIEWPORT, viewport); strcpy (file, drvui->Cur_Root); strcat (file, ".ps"); fp = fopen (file, "wb"); while (state == GL2PS_OVERFLOW) { buffsize += 1024 * 1024; gl2psBeginPage (file, "DRAWxtl 5.5", viewport, format, sort, options, GL_RGBA, 0, NULL, nbcol, nbcol, nbcol, buffsize, fp, file); glMatrixMode (GL_PROJECTION); glLoadIdentity (); if (M_cameras == 0) { glOrtho (-gl_size, gl_size, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective (17., 1., 0.01, 1000.); } glMatrixMode (GL_MODELVIEW); glLoadIdentity (); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; // glShadeModel (GL_SMOOTH); glMaterialfv (GL_FRONT, GL_SPECULAR, mat_specular); glMaterialfv (GL_FRONT, GL_SHININESS, mat_shininess); glLightfv (GL_LIGHT0, GL_SPECULAR, light_specular); glLightfv (GL_LIGHT0, GL_DIFFUSE, light_diffuse); glLightfv (GL_LIGHT0, GL_AMBIENT, light_ambient); glLightModeli (GL_LIGHT_MODEL_LOCAL_VIEWER, GL_TRUE); glEnable (GL_LIGHTING); glEnable (GL_LIGHT0); glEnable (GL_COLOR_MATERIAL); glColorMaterial (GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE); glEnable (GL_DEPTH_TEST); glDepthFunc (GL_LESS); glClearColor (drvui->glback[0], drvui->glback[1], drvui->glback[2], 0.0f); glClear ((GLbitfield) (GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT)); // glLoadIdentity(); // glEnable(GL_BLEND); // glBlendFunc(GL_SRC_ALPHA, GL_ONE_MINUS_SRC_ALPHA); gluLookAt (cpx, cpy, Scale * .50, // camera position cpx, cpy, -1.0, // camera lookat point 0.0f, 1.0f, 0.0f); // camera "up" vector glLightfv (GL_LIGHT0, GL_POSITION, light_position); glLightfv (GL_LIGHT0, GL_SPOT_DIRECTION, light_direction); glColor3f (0.0f, 0.0f, 0.0f); glPushMatrix (); // glTranslatef (gl_pos_x, gl_pos_y, gl_pos_z); glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix (&Rotq, m); glMultMatrixf (m); glTranslatef (-cpx, -cpy, -cpz); draw_cursor (); glCallList (drvui->crystalDL); for (drvui->frame_no = 1; drvui->frame_no <= drvui->max_frame; drvui->frame_no++) generate_gl_texts (); glPopMatrix (); drvui->frame_no = drvui->max_frame; state = gl2psEndPage (); } if (state > 2) Error_Box ("Generation of Postscript file failed."); fclose (fp); } void Cursor_Reset_Combo_cb (Fl_Widget *, void *) { drvui->cur_reset = drvui->Cursor_reset->value (); if (drvui->cur_reset == 0) drvui->cur_reset --; } void Edit_Surfaces_cb (void) { // Callback routine to show the Surface Parameter screen and load the widgets on that page char string[128]; static int zero = 0; static int one = 1; int y; int i; int wh; char widget[2048]; char type[6]; if (!strlen (drvui->CurFile->value ())) { // Make sure rendering enabled Error_Box ("A Structure File must be selected first."); return; } Save_Working_Copy (); if (!Surf) { char title[30]; strcpy (title, "Edit Surface parameters"); Surf = new SurfParam; // new instance of the surface parameters wh = 535; if (drvui->max_frame > 1) wh += 60; Surf->Surfaces_Edit_Window = new Fl_Window (50, 50, 500, wh, title); Surf->Surfaces_Edit_Window->callback ((Fl_Callback *) Edit_Surfaces_Close_cb); y = 20; if (drvui->max_frame > 1) { Surf->Frame_No = new Flu_Combo_List (220, y, 75, 25, "Frame No."); Surf->Frame_No->align (FL_ALIGN_TOP); Surf->Frame_No->callback (Surface_Frame_Combo_cb); Surf->Frame_No->labelfont (1); for (i = 1; i <= drvui->max_frame; i++) { sprintf (string, "%d", i); Surf->Frame_No->list.add (string); } Surf->Frame_No->pop_height (20 * drvui->max_frame); Surf->Frame_No->value ("1"); y += 50; } Fl_Box *ob = new Fl_Box (10,y-20,480,y+200,"Bader AIM theory surfaces"); ob->box(FL_ENGRAVED_BOX); ob->align(FL_ALIGN_TOP|FL_ALIGN_INSIDE); y += 15; strcpy (widget, ""); Surf->AimSurfBuffer = new Fl_Text_Buffer; Surf->AimSurfBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_AimSurfaces_cb, (void *) NULL); Fl_Text_Editor *o = new Fl_Text_Editor (50, y, 420, 80, "Atom surfFile Type Color "); o->labelfont (FL_COURIER_BOLD); o->textfont (FL_COURIER); o->buffer (Surf->AimSurfBuffer); Surf->AimSurfInstr = new Fl_Output (20, y + 100, 450, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Surf->AimSurfInstr->hide (); Surf->AimSurfInstr->align (FL_ALIGN_BOTTOM); Surf->AimSurfInstr1 = new Fl_Output (20, y + 85, 450, 0, "Highlight text above " "or double click to edit line"); Surf->AimSurfInstr1->align (FL_ALIGN_BOTTOM); y += 110; Flu_Combo_List *oc = Surf->AimSurf_Combo = new Flu_Combo_List (45, y, 75, 25, "Atom"); oc->align (FL_ALIGN_BOTTOM); // oc->callback (AimSurf_Combo_cb); Surf->AimFile = new Fl_Input (120, y, 90, 25, "Filename"); Surf->AimFile->align (FL_ALIGN_BOTTOM); Surf->AimFile->callback ((Fl_Callback *) New_AimSurf_Input_cb); Surf->AimSurfType = new Flu_Combo_List (220, y, 70, 25, "Type"); Surf->AimSurfType->align (FL_ALIGN_BOTTOM); Surf->AimSurfType->callback ((Fl_Callback *) New_AimSurf_Input_cb); Surf->AimSurfType->list.add ("mesh"); Surf->AimSurfType->list.add ("solid"); Surf->AimSurfType->list.add ("dots"); Surf->AimSurfType->pop_height (40); Surf->AimSurfColor = new Flu_Combo_List (300, y, 160, 25, "Color"); Load_Color_Combo (Surf->AimSurfColor); Surf->AimSurfColor->align (FL_ALIGN_TOP); Surf->AimSurfColor->callback ((Fl_Callback *) New_AimSurf_Input_cb); Surf->AimSurfColor->align (FL_ALIGN_BOTTOM); y += 45; Fl_Button *om; Fl_Button *mm; om = Surf->Add_Button = new Fl_Button (180, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_AimSurf_Add_cb, &one); om->tooltip ("When active, press to transfer data in boxes to window above"); om->deactivate (); mm = Surf->Remove_Button = new Fl_Button (270, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_AimSurf_Add_cb, &zero); mm->tooltip ("When active, press to remove highlighted line."); mm->deactivate (); Fl_Box *obb = new Fl_Box (10, y + 35, 480, 300, "Contact Surfaces and Void Volumes"); obb->box(FL_ENGRAVED_BOX); obb->align(FL_ALIGN_TOP|FL_ALIGN_INSIDE); Surf->SurfType = new Flu_Combo_List (40, y + 60, 180, 25, "Method"); Surf->SurfType->align (FL_ALIGN_BOTTOM); // Surf->SurfType->callback ((Fl_Callback *) New_Surf_Input_cb); Surf->SurfType->list.add ("No surface"); Surf->SurfType->list.add ("Grid search"); Surf->SurfType->list.add ("MSMS (run now)"); Surf->SurfType->list.add ("MSMS (precalculated)"); Surf->SurfType->list.add ("Surface area test"); Surf->SurfType->pop_height (40); Surf->SurfColor = new Flu_Combo_List (300, y + 60, 160, 25, "Color"); Load_Color_Combo (Surf->SurfColor); Surf->SurfColor->list.add("byatom"); Surf->SurfColor->align (FL_ALIGN_TOP); Surf->SurfColor->align (FL_ALIGN_BOTTOM); Surf->Probe = new Fl_Input (120, y + 100, 30, 25, "Probe radius:"); Surf->Probe->align (FL_ALIGN_LEFT); Surf->GridX = new Fl_Input (220, y + 100, 40, 25, "Gridsize:"); Surf->GridX->align (FL_ALIGN_LEFT); Surf->GridY = new Fl_Input (270, y + 100, 40, 25, "x"); Surf->GridY->align (FL_ALIGN_LEFT); Surf->GridZ = new Fl_Input (320, y + 100, 40, 25, "x"); Surf->GridZ->align (FL_ALIGN_LEFT); y += 150; Surf->SurfBuffer = new Fl_Text_Buffer; Surf->SurfBuffer->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Surfaces_cb, (void *) NULL); Fl_Text_Editor *os = new Fl_Text_Editor (140, y, 200, 60, "Atom Radius"); os->labelfont (FL_COURIER_BOLD); os->textfont (FL_COURIER); os->buffer (Surf->SurfBuffer); Surf->SurfInstr = new Fl_Output (20, y + 80, 450, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Surf->SurfInstr->hide (); Surf->SurfInstr->align (FL_ALIGN_BOTTOM); Surf->SurfInstr1 = new Fl_Output (20, y + 60, 450, 0, "Highlight text above " "or double click to edit line"); Surf->SurfInstr1->align (FL_ALIGN_BOTTOM); y += 80; Flu_Combo_List *osc = Surf->Surf_Combo = new Flu_Combo_List (145, y, 75, 25, "Atom"); osc->align (FL_ALIGN_BOTTOM); // osc->callback (Surf_Combo_cb); Surf->Radius = new Fl_Input (220, y, 90, 25, "Radius"); Surf->Radius->align (FL_ALIGN_BOTTOM); Surf->Radius->callback ((Fl_Callback *) New_Surf_Input_cb); y += 40; Fl_Button *osm; Fl_Button *msm; osm = Surf->Add_Button2 = new Fl_Button (180, y, 70, 20, "Add"); osm->callback ((Fl_Callback *) New_Radius_Add_cb, &one); osm->tooltip ("When active, press to transfer data in boxes to window above"); osm->deactivate (); msm = Surf->Remove_Button2 = new Fl_Button (270, y, 70, 20, "Remove"); msm->callback ((Fl_Callback *) New_Radius_Add_cb, &zero); msm->tooltip ("When active, press to remove highlighted line."); msm->deactivate (); y += 10; Surf->AimSurfInstr2 = new Fl_Output (25, y, 450, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Surf->AimSurfInstr2->hide (); Surf->AimSurfInstr2->align (FL_ALIGN_BOTTOM); y += 20; Fl_Button *r = new Fl_Button (125, y, 70, 25, "Close"); r->tooltip ("Close this window and discard all changes."); r->callback ((Fl_Callback *) Edit_Surfaces_Close_cb); Fl_Button *s = new Fl_Button (325, y, 70, 25, "Save"); s->tooltip ("Apply current contents of top box to drawing, then close this window."); s->callback ((Fl_Callback *) Edit_Surfaces_Save_cb, &one); Fl_Button *a = new Fl_Button (225, y, 70, 25, "Apply"); a->tooltip ("Apply current contents of top box to drawing, but leave this window open."); a->callback ((Fl_Callback *) Edit_Surfaces_Save_cb, &zero); #if !defined (WIN32) && !defined (__APPLE__) Surf->Surfaces_Edit_Window->icon ((char *) drvui->icon); #endif } strcpy (widget, ""); if (drvui->nsurf > 1) for (i = 1; i < drvui->nsurf; i++) { // fill in the widgets switch (drvui->surftype[i]) { case 0: default: strcpy (type, "mesh "); break; case 1: strcpy (type, "solid"); break; case 2: strcpy (type, "dots "); break; } sprintf (string, "%4s%2d %s %s %s\n", drvui->surfatom[i],drvui->surfnum[i], drvui->surffile[i], type, drvui->surfcolor[i]); strcat (widget, string); } Surf->AimSurfBuffer->text (widget); Surf->AimSurfInstr1->show (); Surface_Frame_Combo_cb(NULL,NULL); if (drvui->voidflag==0) { Surf->SurfType->value("No surface"); } else { char tmpstr[20]; if (drvui->voidflag ==1) Surf->SurfType->value("Grid search"); if (drvui->voidflag ==2) Surf->SurfType->value("MSMS (run now)"); if (drvui->voidflag ==-2) Surf->SurfType->value("MSMS (precalculated)"); if (drvui->voidflag ==3) Surf->SurfType->value("Surface area test"); Surf->SurfColor->value(drvui->voidcolor); if (drvui->probesize > 0.) { sprintf(tmpstr,"%.2f",drvui->probesize); Surf->Probe->value(tmpstr); } sprintf (tmpstr,"%d",drvui->voidgrid[0]); Surf->GridX->value(tmpstr); sprintf (tmpstr,"%d",drvui->voidgrid[1]); Surf->GridY->value(tmpstr); sprintf (tmpstr,"%d",drvui->voidgrid[2]); Surf->GridZ->value(tmpstr); strcpy (widget, ""); if (drvui->natprop > 1) for (i = 1; i < drvui->natprop; i++) { // fill in the widgets if (drvui->atprops[i].atprop_n != -1) sprintf (string, "%4s%2d %f\n", drvui->atprops[i].atprop_l,drvui->atprops[i].atprop_n,drvui->atprops[i].radius); else sprintf (string, "%4s * %f\n", drvui->atprops[i].atprop_l,drvui->atprops[i].radius); strcat (widget, string); } Surf->SurfBuffer->text (widget); } Surf->Surfaces_Edit_Window->end (); Surf->Surfaces_Edit_Window->show (); } void Edit_Surfaces_Close_cb (void) { Surf->Surfaces_Edit_Window->~Fl_Window (); // this window needs to be deleted delete (Surf->Surfaces_Edit_Window); // not just killed (2d/3d nature might change) delete (Surf->AimSurfBuffer); delete (Surf); Surf = NULL; Restore_Working_Copy (); // undo any changes Generate_Drawing (1); // regenerate } void Edit_Surfaces_Save_cb (Fl_Button *, int *save) { // callback routine when 'save' or 'apply' button is pressed on the Edit Maps screen char type[5], number[5], color[40], widget[16382]; char filename[128]; char atom[5]; char t_name[5]; int num; float radius; unsigned int j, k; int kk; int i = 0; int Frame_No = 1; char *selection = Surf->AimSurfBuffer->text (); if (drvui->max_frame > 1) Frame_No = atoi (Surf->Frame_No->value ()); strcpy (widget, selection); free (selection); drvui->nsurf = 1; if (strlen (widget) < 10) { strcpy (widget, ""); Surf->AimSurfBuffer->text (widget); } else { while (strlen (widget) > 10) { i++; sscanf (widget, "%s %d %s %s %s", atom, &num, filename, type, color); trim_string (color, 40); if (!strlen (color)) strcpy (color, "Gray20"); if (strncmp (type, "mesh", 4) == 0) drvui->surftype[i] = 0; else if (strncmp (type, "solid", 5) == 0) drvui->surftype[i] = 1; else drvui->surftype[i] = 2; strcpy (drvui->surffile[i], filename); strcpy (drvui->surfcolor[i], color); strcpy (drvui->surfatom[i], atom); drvui->surfnum[i] = num; drvui->nsurf++; for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } if (!strncmp( Surf->SurfType->value(), "No",2) ) { drvui->voidflag = 0; } else if (!strncmp ( Surf->SurfType->value(), "Grid", 4) ) { drvui->voidflag = 1; } else if (!strncmp ( Surf->SurfType->value(), "MSMS", 4) ) { drvui->voidflag = 2; if (!strstr(Surf->SurfType->value(), "now") ) drvui->voidflag = -2; } else { drvui->voidflag = 3; } if ( drvui->voidflag != 0 ) { drvui->probesize = (float)atof(Surf->Probe->value()); drvui->voidgrid[0] = atoi(Surf->GridX->value()); drvui->voidgrid[1] = atoi(Surf->GridY->value()); drvui->voidgrid[2] = atoi(Surf->GridZ->value()); strcpy(drvui->voidcolor,Surf->SurfColor->value()); selection = Surf->SurfBuffer->text (); strcpy (widget, selection); free (selection); if (strlen (widget) < 10) { // drvui->voidflag = 0; strcpy (widget, ""); Surf->SurfBuffer->text (widget); } else { drvui->natprop=1; while (strlen (widget) > 10) { i++; sscanf (widget, "%s %s %f", atom, number, &radius); if (number[0]== '*') { num = -1; } else { (void) sscanf (number, "%d", &num); } drvui->atprops[drvui->natprop].atprop_n=num; strcpy(drvui->atprops[drvui->natprop].atprop_l,atom); drvui->atprops[drvui->natprop].radius=radius; drvui->natprop++; for (kk = 0; kk < natom; kk++) { /* find this atom in list */ if (check_atom_name (t_name, drvui->atoms[kk].atom_l)) { if ((num == -1) || (num == drvui->atoms[kk].atom_n)) { drvui->atoms[kk].radius = radius; } } } for (j = 0; j < strlen (widget); j++) { if (widget[j] == '\n') break; } for (j++, k = 0; j < strlen (widget); j++) widget[k++] = widget[j]; widget[k] = 0; } } } drvui->Str_File_Changed = 1; if (*save != 3) { Save_Working_Copy (); Surf->AimSurfInstr2->hide (); } if (*save == 1) { Fl::delete_widget (Surf->Surfaces_Edit_Window); delete (Surf); Surf = NULL; } Update_Str (0); Generate_Drawing (0); Fl::redraw (); } void Modify_AimSurfaces_cb (Fl_Widget *, void *) { char type[8], color[40], value[10],tstring[10]; char atom[5],filename[128]; int num; int start, end; const char *selection; if (!Surf->AimSurfBuffer->selected ()) { return; } memset (type, 0, 8); memset (color, 0, 40); Surf->AimSurfBuffer->selection_position (&start, &end); selection = Surf->AimSurfBuffer->line_text (start); Surf->AimSurfInstr1->hide (); Surf->AimSurfInstr->show (); sscanf (selection, " %s %2d %s %s %s", atom, &num, filename, type, color); free ((char *) selection); if (strlen (color) && isalpha (color[0])) { strcpy(tstring,atom); if (strlen(tstring)<4) strcat(tstring," "); if (strlen(tstring)<4) strcat(tstring," "); if (strlen(tstring)<4) strcat(tstring," "); sprintf(value,"%2d",num); strcat(tstring,value); Surf->AimSurf_Combo->value (tstring); Surf->AimFile->value (filename); Surf->AimSurfType->value (type); Surf->AimSurfColor->value (color); Surf->Add_Button->activate (); Surf->Remove_Button->activate (); } else { Surf->AimSurf_Combo->value (""); Surf->AimFile->value (""); Surf->AimSurfColor->value (""); Surf->AimSurfType->value (""); Surf->Add_Button->activate (); Surf->Remove_Button->deactivate (); } } void Modify_Surfaces_cb (Fl_Widget *, void *) { char type[8], value[10],tstring[10]; char atom[5]; double rad; int start, end; const char *selection; if (!Surf->SurfBuffer->selected ()) { return; } memset (atom, 0, 5); memset (type, 0, 8); Surf->SurfBuffer->selection_position (&start, &end); selection = Surf->SurfBuffer->line_text (start); Surf->SurfInstr1->hide (); Surf->SurfInstr->show (); sscanf (selection, "%s %s %lf", atom, type, &rad); free ((char *) selection); strcpy(tstring,atom); if (strlen(tstring) && rad >0.) { if (strlen(tstring)<4) strcat(tstring," "); if (strlen(tstring)<4) strcat(tstring," "); if (strlen(tstring)<4) strcat(tstring," "); strcat(tstring,type); Surf->Surf_Combo->value (tstring); sprintf(value,"%.2f",rad); Surf->Radius->value(value); Surf->Add_Button2->activate (); Surf->Remove_Button2->activate (); } else { Surf->Surf_Combo->value (""); Surf->Radius->value (""); Surf->Add_Button2->activate (); Surf->Remove_Button2->deactivate (); } } void New_AimSurf_Input_cb (Fl_Widget *, void *) { // callback routine to make 'Add' new map level button active whenever all fields are non-blank if (!strlen (Surf->AimSurfColor->value ())) return; if (!strlen (Surf->AimSurfType->value ())) return; Surf->Add_Button->activate (); } void New_Surf_Input_cb (Fl_Widget *, void *) { // callback routine to make 'Add' new map level button active whenever all fields are non-blank if (!strlen (Surf->Surf_Combo->value ())) return; if (!strlen (Surf->Radius->value ())) return; Surf->Add_Button2->activate (); } void New_AimSurf_Add_cb (class Fl_Widget *, int *action) { char string[100]; int start, end; char *selection = NULL; Surf->AimSurfInstr2->show (); if (Surf->AimSurfBuffer->selected ()) { Surf->AimSurfBuffer->selection_position (&start, &end); selection = Surf->AimSurfBuffer->line_text (start); Surf->AimSurfBuffer->remove (Surf->AimSurfBuffer->line_start (start), Surf->AimSurfBuffer->line_end (end) + 1); } if (*action) { sprintf (string, "%s %s %s %s\n", Surf->AimSurf_Combo->value(),Surf->AimFile->value(), Surf->AimSurfType->value (), Surf->AimSurfColor->value ()); Surf->AimSurfBuffer->append (string); } if (selection) free ((char *) selection); Surf->Add_Button->deactivate (); Surf->Remove_Button->deactivate (); Surf->AimSurfInstr1->show (); Surf->AimSurfInstr->hide (); Edit_Surfaces_Save_cb (NULL, &three); } void New_Radius_Add_cb (class Fl_Widget *, int *action) { char string[100]; int start, end; char *selection = NULL; Surf->AimSurfInstr2->show (); if (Surf->SurfBuffer->selected ()) { Surf->SurfBuffer->selection_position (&start, &end); selection = Surf->SurfBuffer->line_text (start); Surf->SurfBuffer->remove (Surf->SurfBuffer->line_start (start), Surf->SurfBuffer->line_end (end) + 1); } if (*action) { sprintf (string, "%s %s\n", Surf->Surf_Combo->value(),Surf->Radius->value()); Surf->SurfBuffer->append (string); } if (selection) free ((char *) selection); Surf->Add_Button2->deactivate (); Surf->Remove_Button2->deactivate (); Surf->SurfInstr1->show (); Surf->SurfInstr->hide (); Edit_Surfaces_Save_cb (NULL, &three); } //void AimSurf_Combo_cb(Fl_Widget*, void*) //{} //void Surf_Combo_cb(Fl_Widget*, void*) //{} void Surface_Frame_Combo_cb (Fl_Widget *, void *) { int i, j, n; char atom[5]; char tstring[5]; char string[100]; int Frame_No = 1; if (drvui->max_frame > 1) Frame_No = atoi (Surf->Frame_No->value ()); Surf->AimSurf_Combo->list.clear (); // clear out the old names Surf->AimSurf_Combo->list.add (""); // add a dummy at start Surf->Surf_Combo->list.clear (); // clear out the old names Surf->Surf_Combo->list.add (""); // add a dummy at start for (j = 0; j < natom; j++) { memset (atom, 0, 5); if (drvui->atoms[j].atom_fn != Frame_No) continue; strcpy (string, drvui->atoms[j].atom_l); n = drvui->atoms[j].sv_atom_n;; sprintf (tstring, "%2d", n); strcat (string, tstring); Surf->AimSurf_Combo->list.add (string); Surf->Surf_Combo->list.add (string); } for (j = 0; j < natom; j++) { memset (atom, 0, 5); if (drvui->atoms[j].atom_fn != Frame_No) continue; i=0; strcpy (string, drvui->atoms[j].atom_l); for (n=0;natoms[n].atom_l)) { i=1; continue; } } if (i==1) continue; sprintf (tstring, "*"); if (strlen(string)<4) strcat(string," "); if (strlen(string)<4) strcat(string," "); if (strlen(string)<4) strcat(string," "); strcat (string, tstring); Surf->Surf_Combo->list.add (string); } Surf->AimSurf_Combo->value (""); // load blank in window Surf->Surf_Combo->value (""); // load blank in window } DRAWxtl/source/DRAWxtl55/EditView.cxx0000644000076400001440000001154011241072504016740 0ustar fingerusers// $Id: EditView.cxx 900 2009-08-13 20:00:45Z larry $ // // module EditView.cxx - part of DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // initial version generated by Fast Light User Interface Designer (fluid) version 1.0104 // // routines contained within this file: // // EditScreen::EditScreen - constructor // EditScreen::show - routine to display the screen #include "EditView.h" EditScreen::EditScreen () { static int one = 1; static int zero = 0; int y, y1; { Fl_Window *o = editWindow = new Fl_Window (0, 0, 480, 440, "DRAWxtl V5.5 Parameter Edit"); o->selection_color ((Fl_Color) 128); o->callback ((Fl_Callback *) Edit_Parmeters_Close_cb); o->labelfont (1); o->labelsize (49); o->labelcolor ((Fl_Color) 1); o->user_data ((void *) (this)); o->align (FL_ALIGN_TOP | FL_ALIGN_INSIDE); o->when (FL_WHEN_CHANGED); y = 50; { Fl_Text_Display *o = new Fl_Text_Display (180, y, 120, 0, "DRAWxtl V5.5 Parameter Edit"); o->selection_color ((Fl_Color) 1); o->labelsize (26); o->textcolor (1); } y1 = y += 30; { Draw_Fl_Input *o = Magnification = new Draw_Fl_Input (30, y, 70, 25, "Magnification"); o->align (FL_ALIGN_RIGHT); o->when (FL_WHEN_CHANGED); } y += 30; { Draw_Fl_Input *o = List = new Draw_Fl_Input (30, y, 70, 25, "Max.Bond Distance"); o->align (FL_ALIGN_RIGHT); o->when (FL_WHEN_CHANGED); } y += 30; { Draw_Fl_Input *o = DepthCue = new Draw_Fl_Input (30, y, 70, 25, "Depth Cue"); o->align (FL_ALIGN_RIGHT); o->when (FL_WHEN_CHANGED); } y += 30; { Flu_Combo_List *o = Background_Color = new Flu_Combo_List (30, y, 100, 25, "Backgr. Color"); o->align (FL_ALIGN_RIGHT); } y += 30; { Draw_Fl_Input *o = Mol_Comp_Dist = new Draw_Fl_Input (30, y, 70, 25, "Mol. Compl. Dist."); o->align (FL_ALIGN_RIGHT); } { Draw_Fl_Input *o = Cell_Edge_Width = new Draw_Fl_Input (240, y1, 70, 25, "Unit-Cell Edge Width"); o->align (FL_ALIGN_RIGHT); } y1 += 40; { Fl_Text_Display *o = new Fl_Text_Display (195, y1, 270, 0, "0 for NO Unit-cell box"); o->labelfont (1); } y1 += 0; { Flu_Combo_List *o = Cell_Edge_Color = new Flu_Combo_List (240, y1, 120, 25, "Edge Color"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Poly_Limit = new Draw_Fl_Input (240, y1, 70, 25, "Polyhedral Tolerance"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Phong_Refl = new Draw_Fl_Input (240, y1, 70, 25, "Phong Reflectivity (0 - 1)"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Phong_Size = new Draw_Fl_Input (240, y1, 70, 25, "Phong Size (10-150)"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Ambient_Finish = new Draw_Fl_Input (240, y1, 70, 25, "Ambient Finish"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Diffuse_Finish = new Draw_Fl_Input (240, y1, 70, 25, "Diffuse Finish"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Specular_Finish = new Draw_Fl_Input (240, y1, 70, 25, "Specular Finish"); o->align (FL_ALIGN_RIGHT); } y1 += 30; { Draw_Fl_Input *o = Finish_Roughness = new Draw_Fl_Input (240, y1, 70, 25, "Surface Roughness"); o->align (FL_ALIGN_RIGHT); } y += 25; { MolCompButton = new Fl_Check_Button (30, y, 185, 25, "Use Molecular Completion"); } y += 25; NoShadow = new Fl_Check_Button (30, y, 195, 25, "Set for No Shadows in POV"); y += 25; NoLabels = new Fl_Check_Button (30, y, 165, 25, "Set for No Cell Labels"); y += 25; Label_Scale = new Draw_Fl_Input (30, y, 70, 25, "Label Scaling"); Label_Scale->align (FL_ALIGN_RIGHT); y += 25; { ClearOmit = new Fl_Check_Button (30, y, 145, 25, "Clear 'Omit' Lists"); } y += 25; { ClearLastOmit = new Fl_Button (30, y, 180, 30, "Remove Last Omit Item"); ClearLastOmit->callback ((Fl_Callback *) Clear_Last_Omit_cb); } y1 += 60; { Fl_Button *o = Edit_Prm_Close = new Fl_Button (50, y1, 80, 30, "Close"); o->callback ((Fl_Callback *) Edit_Parmeters_Close_cb); o->tooltip ("Close this window and discard all changes."); } { Fl_Button *o = Edit_Prm_Apply = new Fl_Button (150, y1, 80, 30, "Apply"); o->tooltip ("Apply current contents of top box to drawing, but leave this window open."); o->callback ((Fl_Callback *) Edit_Parmeters_Save_cb, &zero); } { Fl_Button *o = Edit_Prm_Save = new Fl_Button (250, y1, 80, 30, "Save"); o->tooltip ("Apply current contents of top box to drawing, then close this window."); o->callback ((Fl_Callback *) Edit_Parmeters_Save_cb, &one); } { Fl_Button *o = Edit_View_Help = new Fl_Button (350, y1, 80, 30, "Help"); o->callback ((Fl_Callback *) Input_Help_cb); } } } void EditScreen::show (void) { editWindow->show (); } DRAWxtl/source/DRAWxtl55/EditView.h0000644000076400001440000000372611241072504016374 0ustar fingerusers// $Id: EditView.h 900 2009-08-13 20:00:45Z larry $ // // generated by Fast Light User Interface Designer (fluid) version 1.0104 #ifndef EditView_h #define EditView_h #include #include #include #include #include "Draw_Fl_Input.h" #include #include #include "Flu_Combo_List.h" void Clear_Last_Omit_cb (Fl_Button *, void *); void Edit_Parmeters_Save_cb (Fl_Button *, int *); void Edit_Parmeters_Close_cb (Fl_Button *, void *); void Edit_Arrow_Close_cb (Fl_Button *, void *); void Edit_Arrow_Save_cb (Fl_Button *, int *); void Input_Help_cb (void); class EditScreen { public: Draw_Fl_Input * Magnification; Draw_Fl_Input *List; Draw_Fl_Input *Mol_Comp_Dist; Draw_Fl_Input *DepthCue; Flu_Combo_List *Cell_Edge_Color; Draw_Fl_Input *Cell_Edge_Width; Draw_Fl_Input *Poly_Edge_Color; Draw_Fl_Input *Poly_Edge_Width; Draw_Fl_Input *Poly_Limit; Draw_Fl_Input *Phong_Refl; Draw_Fl_Input *Phong_Size; Draw_Fl_Input *Ambient_Finish; Draw_Fl_Input *Diffuse_Finish; Draw_Fl_Input *Specular_Finish; Draw_Fl_Input *Finish_Roughness; Draw_Fl_Input *Label_Scale; Flu_Combo_List *Background_Color; EditScreen (); Fl_Window *editWindow; Fl_Check_Button *NoShadow; Fl_Check_Button *NoLabels; Fl_Check_Button *MolCompButton; Fl_Check_Button *ClearOmit; Fl_Button *ClearLastOmit; private: Fl_Button * Edit_Prm_Save; Fl_Button *Edit_Prm_Apply; Fl_Button *Edit_Prm_Close; Fl_Button *Edit_View_Help; public: void show (void); }; class ArrowScreen { public: Fl_Window * Arrow_View (); Fl_Window *arrowedit; Fl_Input *Px; Fl_Input *Py; Fl_Input *Pz; Fl_Input *Cz; Fl_Input *Cy; Fl_Input *Cx; Fl_Input *Aa; Fl_Input *Ab; Fl_Input *Ac; Fl_Input *Ba; Fl_Input *Bb; Fl_Input *Bc; Fl_Input *Ca; Fl_Input *Cb; Fl_Input *Cc; }; #endif DRAWxtl/source/DRAWxtl55/Ellipsoids.cxx0000644000076400001440000001140111241072504017323 0ustar fingerusers// $Id: Ellipsoids.cxx 900 2009-08-13 20:00:45Z larry $ // // module Ellipsoids.cxx - part of DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // initial version generated by Fast Light User Interface Designer (fluid) version 1.0104 // // routines contained within this file: // // Ellipsoids::Ellipsoids - constructor for screen // Ellipsoids::show - routine to display the screen // #include "Ellipsoids.h" void Load_Color_Combo (Flu_Combo_List * ot); void New_Ellipsoid_Add_cb (class Fl_Widget *, int *action); void New_Ellipsoid_Input_cb (class Fl_Widget *, void *); void Modify_Ellipsoids_cb (Fl_Widget * a, void *b); Ellipsoids::Ellipsoids (void) { Fl_Window *w; static int one = 1; static int zero = 0; static int two = 2; int y; { Fl_Window *o = Ellips_Window = new Fl_Window (100, 100, 400, 510, "Edit Ellipsoid Parameters"); w = o; o->callback ((Fl_Callback *) Edit_Ellipsoid_Close_cb); o->user_data ((void *) (this)); y = 20; { Fl_Text_Editor *o = Color_Input = new Fl_Text_Editor (65, y, 250, 160, "Atom Ellipsoid Color "); o->labelfont (1); o->labelsize (12); o->textfont (5); } y += 160; { Instr1 = new Fl_Output (75, y, 250, 0, "Highlight or double-click text above to edit"); Instr1->align (FL_ALIGN_BOTTOM); Instr = new Fl_Output (75, y, 250, 0, "Press 'Add' to replace " "selected line - 'Remove' to delete it"); Instr->hide (); Instr->align (FL_ALIGN_BOTTOM); } y += 40; { Flu_Combo_List *o = Atom_Combo = new Flu_Combo_List (30, y, 160, 25, "Atom"); o->align (FL_ALIGN_TOP); o->labelfont (1); } { Flu_Combo_List *o = Color_Combo = new Flu_Combo_List (210, y, 160, 25, "Color"); o->align (FL_ALIGN_TOP); o->callback ((Fl_Callback *) New_Ellipsoid_Input_cb); o->labelfont (1); } y += 40; { Fl_Button *om = New_Ellipsoid_Add = new Fl_Button (75, y, 70, 25, "Add"); om->callback ((Fl_Callback *) New_Ellipsoid_Add_cb, &one); om->tooltip ("When active, press to transfer data in boxes to window above"); om->deactivate (); Fl_Button *mm = New_Ellipsoid_Remove = new Fl_Button (165, y, 70, 25, "Remove"); mm->callback ((Fl_Callback *) New_Ellipsoid_Add_cb, &zero); mm->tooltip ("When active, press to remove highlighted line."); mm->deactivate (); Fl_Button *pm = New_Ellipsoid_Convert = new Fl_Button (255, y, 70, 25, "Convert"); pm->callback ((Fl_Callback *) New_Ellipsoid_Add_cb, &two); pm->tooltip ("When active, press to convert atom in boxes from ellipsoid to sphere"); pm->deactivate (); } y += 35; Instr2 = new Fl_Output (5, y, 390, 0, "Changes are temporary until \"Apply\" or \"Save\" is pressed."); Instr2->hide (); Instr2->align (FL_ALIGN_BOTTOM); y += 45; { Draw_Fl_Input *o = Probability = new Draw_Fl_Input (40, y, 150, 25, "Ellipsoid Probability"); o->labelfont (1); o->align (FL_ALIGN_TOP); } { Draw_Fl_Input *o = Axis_Width = new Draw_Fl_Input (210, y, 150, 25, "Principle Axis Width"); o->labelfont (1); o->align (FL_ALIGN_TOP); } y += 50; { Flu_Combo_List *o = Axis_Color = new Flu_Combo_List (50, y, 150, 25, "Axis Color"); o->labelfont (1); Load_Color_Combo (o); o->align (FL_ALIGN_TOP); } { Flu_Combo_List *o = Cutout_Color = new Flu_Combo_List (210, y, 150, 25, "Cutout Color"); o->labelfont (1); Load_Color_Combo (o); o->align (FL_ALIGN_TOP); } y += 40; { Fl_Check_Button *o = Show_Ellipsoids = new Fl_Check_Button (50, y, 125, 25, "Show Ellipsoids"); o->down_box (FL_DOWN_BOX); } { Fl_Check_Button *o = Use_Cutouts = new Fl_Check_Button (210, y, 125, 25, "Include Cutouts"); o->down_box (FL_DOWN_BOX); o->callback ((Fl_Callback *) Include_Cutouts_cb); } y += 30; { Fl_Button *o = new Fl_Button (50, y, 80, 30, "Close"); o->tooltip ("Close this window and discard all changes."); o->callback ((Fl_Callback *) Edit_Ellipsoid_Close_cb); } { Fl_Button *o = new Fl_Button (150, y, 80, 30, "Apply"); o->tooltip ("Apply current contents of top box to drawing, but leave this window open."); o->callback ((Fl_Callback *) Edit_Ellipsoid_Save_cb, &zero); } { Fl_Button *o = new Fl_Button (250, y, 80, 30, "Save"); o->tooltip ("Apply current contents of top box to drawing, then close this window."); o->callback ((Fl_Callback *) Edit_Ellipsoid_Save_cb, &one); } w->end (); } } void Ellipsoids::show (void) { Ellips_Window->show (); ColorInputBuf = new Fl_Text_Buffer; Color_Input->buffer (ColorInputBuf); ColorInputBuf->add_modify_callback ((Fl_Text_Modify_Cb) Modify_Ellipsoids_cb, (void *) NULL); } DRAWxtl/source/DRAWxtl55/Ellipsoids.h0000644000076400001440000000223711241072504016757 0ustar fingerusers// $Id: Ellipsoids.h 900 2009-08-13 20:00:45Z larry $ // // generated by Fast Light User Interface Designer (fluid) version 1.0104 #ifndef Ellipsoids_h #define Ellipsoids_h #include #include #include #include #include #include "Draw_Fl_Input.h" #include #include #include "Flu_Combo_List.h" void Include_Cutouts_cb (void); void Edit_Ellipsoid_Close_cb (Fl_Button *, void *); void Edit_Ellipsoid_Save_cb (Fl_Button *, int *); class Ellipsoids { public: Draw_Fl_Input * Probability; Draw_Fl_Input *Axis_Width; Flu_Combo_List *Axis_Color; Flu_Combo_List *Cutout_Color; Fl_Text_Buffer *ColorInputBuf; Ellipsoids (); Fl_Window *Ellips_Window; Fl_Check_Button *Show_Ellipsoids; Fl_Check_Button *Use_Cutouts; Fl_Text_Editor *Color_Input; Flu_Combo_List *Atom_Combo; Flu_Combo_List *Color_Combo; Fl_Button *New_Ellipsoid_Add; Fl_Button *New_Ellipsoid_Remove; Fl_Button *New_Ellipsoid_Convert; Fl_Output *Instr; Fl_Output *Instr1; Fl_Output *Instr2; void show (void); }; #endif DRAWxtl/source/DRAWxtl55/Fl_Group.cxx0000644000076400001440000004075411241072504016746 0ustar fingerusers// // "$Id: Fl_Group.cxx 900 2009-08-13 20:00:45Z larry $" // // Group widget for the Fast Light Tool Kit (FLTK). // // Copyright 1998-2005 by Bill Spitzak and others. // // This library is free software; you can redistribute it and/or // modify it under the terms of the GNU Library General Public // License as published by the Free Software Foundation; either // version 2 of the License, or (at your option) any later version. // // This library 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 // Library General Public License for more details. // // You should have received a copy of the GNU Library General Public // License along with this library; if not, write to the Free Software // Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 // USA. // // Please report all bugs and problems on the following page: // // http://www.fltk.org/str.php // // The Fl_Group is the only defined container type in FLTK. // Fl_Window itself is a subclass of this, and most of the event // handling is designed so windows themselves work correctly. #include #include #include #include #include #include Fl_Group * Fl_Group::current_; // Hack: A single child is stored in the pointer to the array, while // multiple children are stored in an allocated array: Fl_Widget *const * Fl_Group::array () const const { return children_ <= 1 ? (Fl_Widget **) (&array_) : array_; } int Fl_Group::find (const Fl_Widget * o) const const { Fl_Widget *const *a = array (); int i; for (i = 0; i < children_; i++) if (*a++ == o) break; return i; } // Metrowerks CodeWarrior and others can't export the static // class member: current_, so these methods can't be inlined... void Fl_Group::begin () { current_ = this; } void Fl_Group::end () { current_ = (Fl_Group *) parent (); } Fl_Group * Fl_Group::current () { return current_; } void Fl_Group::current (Fl_Group * g) { current_ = g; } extern Fl_Widget *fl_oldfocus; // set by Fl::focus // For back-compatability, we must adjust all events sent to child // windows so they are relative to that window. static int send (Fl_Widget * o, int event) { if (o->type () < FL_WINDOW) return o->handle (event); switch (event) { case FL_DND_ENTER: case FL_DND_DRAG: // figure out correct type of event: event = (o->contains (Fl::belowmouse ()))? FL_DND_DRAG : FL_DND_ENTER; } int save_x = Fl::e_x; Fl::e_x -= o->x (); int save_y = Fl::e_y; Fl::e_y -= o->y (); int ret = o->handle (event); Fl::e_y = save_y; Fl::e_x = save_x; switch (event) { case FL_ENTER: case FL_DND_ENTER: // Successful completion of FL_ENTER means the widget is now the // belowmouse widget, but only call Fl::belowmouse if the child // widget did not do so: if (!o->contains (Fl::belowmouse ())) Fl::belowmouse (o); break; } return ret; } // translate the current keystroke into up/down/left/right for navigation: #define ctrl(x) (x^0x40) static int navkey () { switch (Fl::event_key ()) { case 0: // not an FL_KEYBOARD/FL_SHORTCUT event break; case FL_Tab: if (!Fl::event_state (FL_SHIFT)) return FL_Right; case 0xfe20: // XK_ISO_Left_Tab return FL_Left; case FL_Right: return FL_Right; case FL_Left: return FL_Left; case FL_Up: return FL_Up; case FL_Down: return FL_Down; } return 0; } int Fl_Group::handle (int event) { Fl_Widget *const *a = array (); int i; Fl_Widget *o; switch (event) { case FL_FOCUS: switch (navkey ()) { default: if (savedfocus_ && savedfocus_->take_focus ()) return 1; case FL_Right: case FL_Down: for (i = children (); i--;) if ((*a++)->take_focus ()) return 1; break; case FL_Left: case FL_Up: for (i = children (); i--;) if (a[i]->take_focus ()) return 1; break; } return 0; case FL_UNFOCUS: savedfocus_ = fl_oldfocus; return 0; case FL_KEYBOARD: return navigation (navkey ()); case FL_SHORTCUT: for (i = children (); i--;) { o = a[i]; if (o->takesevents () && Fl::event_inside (o) && send (o, FL_SHORTCUT)) return 1; } for (i = children (); i--;) { o = a[i]; if (o->takesevents () && !Fl::event_inside (o) && send (o, FL_SHORTCUT)) return 1; } if ((Fl::event_key () == FL_Enter || Fl::event_key () == FL_KP_Enter)) return navigation (FL_Down); return 0; case FL_ENTER: case FL_MOVE: for (i = children (); i--;) { o = a[i]; if (o->visible () && Fl::event_inside (o)) { if (o->contains (Fl::belowmouse ())) { return send (o, FL_MOVE); } else { Fl::belowmouse (o); if (send (o, FL_ENTER)) return 1; } } } Fl::belowmouse (this); return 1; case FL_DND_ENTER: case FL_DND_DRAG: for (i = children (); i--;) { o = a[i]; if (o->takesevents () && Fl::event_inside (o)) { if (o->contains (Fl::belowmouse ())) { return send (o, FL_DND_DRAG); } else if (send (o, FL_DND_ENTER)) { if (!o->contains (Fl::belowmouse ())) Fl::belowmouse (o); return 1; } } } Fl::belowmouse (this); return 0; case FL_PUSH: for (i = children (); i--;) { o = a[i]; if (o->takesevents () && Fl::event_inside (o)) { if (send (o, FL_PUSH)) { if (Fl::pushed () && !o->contains (Fl::pushed ())) Fl::pushed (o); return 1; } } } return 0; case FL_RELEASE: case FL_DRAG: o = Fl::pushed (); if (o == this) return 0; else if (o) send (o, event); else { for (i = children (); i--;) { o = a[i]; if (o->takesevents () && Fl::event_inside (o)) { if (send (o, event)) return 1; } } } return 0; case FL_MOUSEWHEEL: for (i = children (); i--;) { o = a[i]; if (o->takesevents () && Fl::event_inside (o) && send (o, FL_MOUSEWHEEL)) return 1; } for (i = children (); i--;) { o = a[i]; if (o->takesevents () && !Fl::event_inside (o) && send (o, FL_MOUSEWHEEL)) return 1; } return 0; case FL_DEACTIVATE: case FL_ACTIVATE: for (i = children (); i--;) { o = *a++; if (o->active ()) o->handle (event); } return 1; case FL_SHOW: case FL_HIDE: for (i = children (); i--;) { o = *a++; if (event == FL_HIDE && o == Fl::focus ()) { // Give up input focus... int old_event = Fl::e_number; o->handle (Fl::e_number = FL_UNFOCUS); Fl::e_number = old_event; Fl::focus (0); } if (o->visible ()) o->handle (event); } return 1; default: // For all other events, try to give to each child, starting at focus: for (i = 0; i < children (); i++) if (Fl::focus_ == a[i]) break; if (i >= children ()) i = 0; if (children ()) { for (int j = i;;) { if (a[j]->takesevents () || event != FL_MOUSEWHEEL) { if (send (a[j], event)) return 1; } j++; if (j >= children ()) j = 0; if (j == i) break; } } return 0; } } //void Fl_Group::focus(Fl_Widget *o) {Fl::focus(o); o->handle(FL_FOCUS);} #if 0 const char * nameof (Fl_Widget * o) { if (!o) return "NULL"; if (!o->label ()) return ""; return o->label (); } #endif // try to move the focus in response to a keystroke: int Fl_Group::navigation (int key) { if (children () <= 1) return 0; int i; for (i = 0;; i++) { if (i >= children_) return 0; if (array_[i]->contains (Fl::focus ())) break; } Fl_Widget *previous = array_[i]; for (;;) { switch (key) { case FL_Right: case FL_Down: i++; if (i >= children_) { if (parent ()) return 0; i = 0; } break; case FL_Left: case FL_Up: if (i) i--; else { if (parent ()) return 0; i = children_ - 1; } break; default: return 0; } Fl_Widget *o = array_[i]; if (o == previous) return 0; switch (key) { case FL_Down: case FL_Up: // for up/down, the widgets have to overlap horizontally: if (o->x () >= previous->x () + previous->w () || o->x () + o->w () <= previous->x ()) continue; } if (o->take_focus ()) return 1; } } //////////////////////////////////////////////////////////////// Fl_Group::Fl_Group (int X, int Y, int W, int H, const char *l) : Fl_Widget (X, Y, W, H, l) { align (FL_ALIGN_TOP); children_ = 0; array_ = 0; savedfocus_ = 0; resizable_ = this; sizes_ = 0; // this is allocated when first resize() is done // Subclasses may want to construct child objects as part of their // constructor, so make sure they are add()'d to this object. // But you must end() the object! begin (); } void Fl_Group::clear () { Fl_Widget *const *old_array = array (); int old_children = children (); // clear everything now, in case fl_fix_focus recursively calls us: children_ = 0; //array_ = 0; //dont do this, it will clobber old_array if only one child savedfocus_ = 0; resizable_ = this; init_sizes (); // okay, now it is safe to destroy the children: Fl_Widget *const *a = old_array; for (int i = old_children; i--;) { Fl_Widget *o = *a++; if (o->parent () == this) delete o; } if (old_children > 1) free ((void *) old_array); } Fl_Group::~Fl_Group () { clear (); } void Fl_Group::insert (Fl_Widget & o, int index) { if (o.parent ()) { Fl_Group *g = (Fl_Group *) (o.parent ()); int n = g->find (o); if (g == this) { if (index > n) index--; if (index == n) return; } g->remove (o); } o.parent_ = this; if (children_ == 0) { // use array pointer to point at single child array_ = (Fl_Widget **) & o; } else if (children_ == 1) { // go from 1 to 2 children Fl_Widget *t = (Fl_Widget *) array_; array_ = (Fl_Widget **) malloc (2 * sizeof (Fl_Widget *)); if (index) { array_[0] = t; array_[1] = &o; } else { array_[0] = &o; array_[1] = t; } } else { if (!(children_ & (children_ - 1))) // double number of children array_ = (Fl_Widget **) realloc ((void *) array_, 2 * children_ * sizeof (Fl_Widget *)); int j; for (j = children_; j > index; j--) array_[j] = array_[j - 1]; array_[j] = &o; } children_++; init_sizes (); } void Fl_Group::add (Fl_Widget & o) { insert (o, children_); } void Fl_Group::remove (Fl_Widget & o) { if (!children_) return; int i = find (o); if (i >= children_) return; if (&o == savedfocus_) savedfocus_ = 0; o.parent_ = 0; children_--; if (children_ == 1) { // go from 2 to 1 child Fl_Widget *t = array_[!i]; free ((void *) array_); array_ = (Fl_Widget **) t; } else if (children_ > 1) { // delete from array for (; i < children_; i++) array_[i] = array_[i + 1]; } init_sizes (); } //////////////////////////////////////////////////////////////// // Rather lame kludge here, I need to detect windows and ignore the // changes to X,Y, since all children are relative to X,Y. That // is why I check type(): // sizes array stores the initial positions of widgets as // left,right,top,bottom quads. The first quad is the group, the // second is the resizable (clipped to the group), and the // rest are the children. This is a convienent order for the // algorithim. If you change this be sure to fix Fl_Tile which // also uses this array! void Fl_Group::init_sizes () { delete[]sizes_; sizes_ = 0; } short * Fl_Group::sizes () { if (!sizes_) { short *p = sizes_ = new short[4 * (children_ + 2)]; // first thing in sizes array is the group's size: if (type () < FL_WINDOW) { p[0] = x (); p[2] = y (); } else { p[0] = p[2] = 0; } p[1] = p[0] + w (); p[3] = p[2] + h (); // next is the resizable's size: p[4] = p[0]; // init to the group's size p[5] = p[1]; p[6] = p[2]; p[7] = p[3]; Fl_Widget *r = resizable (); if (r && r != this) { // then clip the resizable to it int t; t = r->x (); if (t > p[0]) p[4] = t; t += r->w (); if (t < p[1]) p[5] = t; t = r->y (); if (t > p[2]) p[6] = t; t += r->h (); if (t < p[3]) p[7] = t; } // next is all the children's sizes: p += 8; Fl_Widget *const *a = array (); for (int i = children_; i--;) { Fl_Widget *o = *a++; *p++ = o->x (); *p++ = o->x () + o->w (); *p++ = o->y (); *p++ = o->y () + o->h (); } } return sizes_; } void Fl_Group::resize (int X, int Y, int W, int H) { if (!resizable () || W == w () && H == h ()) { if (type () < FL_WINDOW) { int dx = X - x (); int dy = Y - y (); Fl_Widget *const *a = array (); for (int i = children_; i--;) { Fl_Widget *o = *a++; o->resize (o->x () + dx, o->y () + dy, o->w (), o->h ()); } } } else if (children_) { short *p = sizes (); // get changes in size/position from the initial size: int dx = X - p[0]; int dw = W - (p[1] - p[0]); int dy = Y - p[2]; int dh = H - (p[3] - p[2]); if (type () >= FL_WINDOW) dx = dy = 0; p += 4; // get initial size of resizable(): int IX = *p++; int IR = *p++; int IY = *p++; int IB = *p++; Fl_Widget *const *a = array (); for (int i = children_; i--;) { Fl_Widget *o = *a++; #if 1 int XX = *p++; if (XX >= IR) XX += dw; else if (XX > IX) XX = IX + ((XX - IX) * (IR + dw - IX) + (IR - IX) / 2) / (IR - IX); int R = *p++; if (R >= IR) R += dw; else if (R > IX) R = IX + ((R - IX) * (IR + dw - IX) + (IR - IX) / 2) / (IR - IX); int YY = *p++; if (YY >= IB) YY += dh; else if (YY > IY) YY = IY + ((YY - IY) * (IB + dh - IY) + (IB - IY) / 2) / (IB - IY); int B = *p++; if (B >= IB) B += dh; else if (B > IY) B = IY + ((B - IY) * (IB + dh - IY) + (IB - IY) / 2) / (IB - IY); #else // much simpler code from Francois Ostiguy: int XX = *p++; if (XX >= IR) XX += dw; else if (XX > IX) XX += dw * (XX - IX) / (IR - IX); int R = *p++; if (R >= IR) R += dw; else if (R > IX) R = R + dw * (R - IX) / (IR - IX); int YY = *p++; if (YY >= IB) YY += dh; else if (YY > IY) YY = YY + dh * (YY - IY) / (IB - IY); int B = *p++; if (B >= IB) B += dh; else if (B > IY) B = B + dh * (B - IY) / (IB - IY); #endif o->resize (XX + dx, YY + dy, R - XX, B - YY); } } Fl_Widget::resize (X, Y, W, H); } void Fl_Group::draw_children () { Fl_Widget *const *a = array (); if (damage () & ~FL_DAMAGE_CHILD) { // redraw the entire thing: for (int i = children_; i--;) { Fl_Widget & o = **a++; draw_child (o); draw_outside_label (o); } } else { // only redraw the children that need it: for (int i = children_; i--;) update_child (**a++); } } void Fl_Group::draw () { if (damage () & ~FL_DAMAGE_CHILD) { // redraw the entire thing: draw_box (); draw_label (); } draw_children (); } // Draw a child only if it needs it: void Fl_Group::update_child (Fl_Widget & widget) const const { if (widget.damage () && widget.visible () && widget.type () < FL_WINDOW && fl_not_clipped (widget.x (), widget.y (), widget.w (), widget.h ())) { widget.draw (); widget.clear_damage (); } } // Force a child to redraw: void Fl_Group::draw_child (Fl_Widget & widget) const const { if (widget.visible () && widget.type () < FL_WINDOW && fl_not_clipped (widget.x (), widget.y (), widget.w (), widget.h ())) { widget.clear_damage (FL_DAMAGE_ALL); widget.draw (); widget.clear_damage (); } } extern char fl_draw_shortcut; // Parents normally call this to draw outside labels: void Fl_Group::draw_outside_label (const Fl_Widget & widget) const const { if (!widget.visible ()) return; // skip any labels that are inside the widget: if (!(widget.align () & 15) || (widget.align () & FL_ALIGN_INSIDE)) return; // invent a box that is outside the widget: int a = widget.align (); int X = widget.x (); int Y = widget.y (); int W = widget.w (); int H = widget.h (); if (a & FL_ALIGN_TOP) { a ^= (FL_ALIGN_BOTTOM | FL_ALIGN_TOP); Y = y (); H = widget.y () - Y; } else if (a & FL_ALIGN_BOTTOM) { a ^= (FL_ALIGN_BOTTOM | FL_ALIGN_TOP); Y = Y + H; H = y () + h () - Y; } else if (a & FL_ALIGN_LEFT) { a ^= (FL_ALIGN_LEFT | FL_ALIGN_RIGHT); X = x (); W = widget.x () - X - 3; } else if (a & FL_ALIGN_RIGHT) { a ^= (FL_ALIGN_LEFT | FL_ALIGN_RIGHT); X = X + W + 3; W = x () + this->w () - X; } widget.draw_label (X, Y, W, H, (Fl_Align) a); } // // End of "$Id: Fl_Group.cxx 900 2009-08-13 20:00:45Z larry $". // DRAWxtl/source/DRAWxtl55/Flu_Combo_Box.cxx0000644000076400001440000001500011241072504017670 0ustar fingerusers// $Id: Flu_Combo_Box.cxx 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #include #include #include #include #include #include #include "Flu_Combo_Box.h" Flu_Combo_Box::Flu_Combo_Box (int X, int Y, int W, int H, const char *l) : Fl_Group (X, Y, W, H, l), input (X, Y, W, H) { box (FL_DOWN_BOX); align (FL_ALIGN_LEFT); pop_height (100); _cbox = NULL; _valbox = FL_UP_BOX; input_callback (NULL); input.box (FL_FLAT_BOX); input.callback (input_cb, this); input.when (FL_WHEN_ENTER_KEY_ALWAYS); input.color (FL_WHITE, selection_color ()); input.textfont (FL_HELVETICA); input.textsize (FL_NORMAL_SIZE); input.textcolor (FL_FOREGROUND_COLOR); input.resize (X + Fl::box_dx (box ()), Y + Fl::box_dy (box ()), W - 18 - Fl::box_dw (box ()), H - Fl::box_dh (box ())); editable (true); end (); } Flu_Combo_Box::~Flu_Combo_Box () { } void Flu_Combo_Box::set_combo_widget (Fl_Widget * w) { _cbox = w; this->add (w); } void Flu_Combo_Box::input_cb (Fl_Widget *, void *v) { // taken from Fl_Counter.cxx Flu_Combo_Box & t = *(Flu_Combo_Box *) v; if (strcmp (t.input.value (), t.value ()) != 0 || t.input.when () & FL_WHEN_NOT_CHANGED) { if (t.when ()) { t.clear_changed (); if (t._inputCB) t._inputCB (&t, t._inputCBD); else t.do_callback (); } else { t.set_changed (); } } } void Flu_Combo_Box::resize (int X, int Y, int W, int H) { Fl_Group::resize (X, Y, W, H); input.resize (X + Fl::box_dx (box ()), Y + Fl::box_dy (box ()), W - 18 - Fl::box_dw (box ()), H - Fl::box_dh (box ())); } void Flu_Combo_Box::draw () { int W = 18, H = h () - 4; int X = x () + w () - W - 2, Y = y () + 2; fl_draw_box (box (), x (), y (), w (), h (), color ()); // draw the arrow button fl_draw_box ((Fl_Boxtype) _valbox, X, Y, W, H, color ()); fl_color (active_r ()? FL_FOREGROUND_COLOR : fl_inactive (FL_FOREGROUND_COLOR)); fl_polygon (X + W / 2 - 5, Y + H / 2 - 2, X + W / 2 + 3, Y + H / 2 - 2, X + W / 2 - 1, Y + H / 2 + 2); draw_child (input); if (Fl::focus () == this) draw_focus (FL_NO_BOX, input.x (), input.y (), input.w (), input.h ()); } int global_x (Fl_Widget * w) { int x = Fl::x () + w->x (); Fl_Widget *o = w->parent (); while (o) { if (o->type () >= FL_WINDOW) x += o->x (); o = o->parent (); } return x; } int global_y (Fl_Widget * w) { int y = Fl::y () + w->y (); Fl_Widget *o = w->parent (); while (o) { if (o->type () >= FL_WINDOW) y += o->y (); o = o->parent (); } return y; } Flu_Combo_Box::Popup::Popup (Flu_Combo_Box * b, Fl_Widget * c, int H) :Fl_Double_Window (global_x (b) - 2, //Fl::x()+b->window()->x()+b->x()-2, global_y (b) + b->h () - 2, //Fl::y()+b->window()->y()+b->y()+b->h()-2, b->w () + 4, H, 0) { combo = b; dragging = false; selected = NULL; box (FL_BORDER_FRAME); border (0); add (c); end (); //set_non_modal(); set_modal (); c->resize (1, 1, w () - 2, h () - 2); } Flu_Combo_Box::Popup::~Popup () { while (children ()) remove (child (0)); } void Flu_Combo_Box::value (const char *v) { if (_value (v)) input.value (v); } void Flu_Combo_Box::selected (const char *v) { if (v) input.value (v); _popped = false; do_callback (); } int Flu_Combo_Box::Popup::handle (int event) { if (event == FL_MOVE) { // FL_MOVE is also generated while the window is moving // this attempts to keep the popup window moving with the enclosing window //position( combo->window()->x()+combo->x()-2, combo->window()->y()+combo->y()+combo->h()-2 ); position (global_x (combo) - 2, global_y (combo) + combo->h () - 2); // this lets the mouse move event also move the selected item combo->_hilight (Fl::event_x (), Fl::event_y ()); } if (event == FL_DRAG) dragging = true; // if push outside the popup window, popdown if (event == FL_PUSH && !Fl::event_inside (child (0))) { combo->_popped = false; return 0; } // if release after dragging outside the popup window, popdown if (event == FL_RELEASE && dragging && !Fl::event_inside (child (0))) { combo->_popped = false; return 0; } if (event == FL_KEYDOWN) { if (Fl::event_key (FL_Escape)) { combo->_popped = false; return 0; } else if (Fl::event_key (FL_Up)) { const char * s = combo->_previous (); if (s) selected = s; return 1; } else if (Fl::event_key (FL_Down)) { const char * s = combo->_next (); if (s) selected = s; return 1; } else if (Fl::event_key (FL_Enter) || Fl::event_key (' ')) { if (selected) { combo->value (selected); combo->selected (selected); } combo->_popped = false; return 1; } } return Fl_Double_Window::handle (event); } int Flu_Combo_Box::handle (int event) { if (event == FL_KEYDOWN && Fl::event_key (FL_Tab)) return Fl_Group::handle (event); // is it time to popup? bool open = (event == FL_PUSH) && (!Fl::event_inside (&input) || (!editable () && Fl::event_inside (&input))); open |= (event == FL_KEYDOWN) && Fl::event_key (' '); if (open) { fl_cursor (FL_CURSOR_DEFAULT); _valbox = FL_THIN_DOWN_BOX; redraw (); // remember old current group Fl_Group *c = Fl_Group::current (); // set current group to 0 so this is a top level popup window Fl_Group::current (0); Popup *_popup = new Popup (this, _cbox, popHeight); // show it and make FLTK send all events there value (value ()); _popup->show (); Fl::grab (*_popup); Fl::focus (_cbox); _popped = true; Fl::pushed (_cbox); // wait for a selection to be made while (_popped) Fl::wait (); // restore things and delete the popup _popup->hide (); Fl::grab (0); delete _popup; Fl_Group::current (c); Fl::focus (this); _valbox = FL_UP_BOX; redraw (); return 1; } if (input.handle (event)) { if (!editable () && (event == FL_ENTER || event == FL_LEAVE)) fl_cursor (FL_CURSOR_DEFAULT); return 1; } else return 0; } DRAWxtl/source/DRAWxtl55/Flu_Combo_Box.h0000644000076400001440000000575211241072504017332 0ustar fingerusers// $Id: Flu_Combo_Box.h 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #ifndef _FLU_COMBO_BOX_H #define _FLU_COMBO_BOX_H #include #include #include #include #include "Flu_Enumerations.h" //! This is a generic base class for implementing widgets with combo-box-like behavior (i.e. a pulldown menu where the "input" area is editable class FLU_EXPORT Flu_Combo_Box:public Fl_Group { public: //! Normal FLTK widget constructor Flu_Combo_Box (int x, int y, int w, int h, const char *l = 0); //! Default destructor ~Flu_Combo_Box (); //! Get whether the input field can be edited. Default is \c true inline bool editable () const { return (int) (!input.readonly ()); } //! Set whether the input field can be edited. inline void editable (bool b) { input.readonly ((int) (!b)); } //! Get the string in the input field inline const char *value () const { return input.value (); } //! Set the string in the input field and the value of the popup box. void value (const char *v); //! Set the height of the popup box inline void pop_height (int h) { popHeight = h; } //! Get the height of the popup box inline int pop_height () { return popHeight; } //! Override of Fl_Group::handle() int handle (int); //! Override of Fl_Group::resize() void resize (int X, int Y, int W, int H); //! Set the function that will be called when the input area is interacted with inline void input_callback (void (*cb) (Fl_Widget *, void *), void *cbd = NULL) { _inputCB = cb; _inputCBD = cbd; } //! Publicly exposed input widget Fl_Input input; protected: void (*_inputCB) (Fl_Widget *, void *); void *_inputCBD; virtual bool _value (const char *v) = 0; virtual const char *_next () = 0; virtual const char *_previous () = 0; virtual void _hilight (int x, int y) = 0; void draw (); void selected (const char *v); void set_combo_widget (Fl_Widget * w); uchar _valbox; bool _pushed, _popped; Fl_Widget *_cbox; int popHeight; static void input_cb (Fl_Widget *, void *v); class FLU_EXPORT Popup:public Fl_Double_Window { public: Popup (Flu_Combo_Box * b, Fl_Widget * c, int H); ~Popup (); int handle (int event); protected: Flu_Combo_Box * combo; bool dragging; const char *selected; }; friend class Popup; }; #endif DRAWxtl/source/DRAWxtl55/Flu_Combo_List.cxx0000644000076400001440000000446711241072504020072 0ustar fingerusers// $Id: Flu_Combo_List.cxx 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #include #include #include #include #include #include #include "Flu_Combo_List.h" Flu_Combo_List::Flu_Combo_List (int X, int Y, int W, int H, const char *l) : Flu_Combo_Box (X, Y, W, H, l), list (0, 0, 0, 0) { list.box (FL_FLAT_BOX); list.callback (_cb, this); set_combo_widget (&list); } Flu_Combo_List::~Flu_Combo_List () { } void Flu_Combo_List::cb () { if (list.value ()) selected (list.text (list.value ())); else _value (value ()); } void Flu_Combo_List::_hilight (int x, int y) { if (list.scrollbar.visible ()) { if (x > list.x () && y > list.y () && x < (list.x () + list.w () - list.scrollbar.w ()) && y < (list.y () + list.h ())) list.handle (FL_DRAG); } else { if (x > list.x () && y > list.y () && x < (list.x () + list.w ()) && y < (list.y () + list.h ())) list.handle (FL_DRAG); } } bool Flu_Combo_List::_value (const char *v) { // see if 'v' is in the list, and if so, make it the current selection for (int i = 1; i <= list.size (); i++) { if (strcmp (list.text (i), v) == 0) { list.value (i); return true; } } //MK if (list.size () < 100) return false; // hack to append to long (POVcolor) list only list.add (v); list.value (list.size ()); return true; //MK //original code return false; } const char * Flu_Combo_List::_next () { int v = list.value (); if (v < list.size ()) list.value (v + 1); list.middleline (list.value ()); return list.text (list.value ()); } const char * Flu_Combo_List::_previous () { int v = list.value (); if (v > 1) list.value (v - 1); list.middleline (list.value ()); return list.text (list.value ()); } DRAWxtl/source/DRAWxtl55/Flu_Combo_List.h0000644000076400001440000000276711241072504017520 0ustar fingerusers// $Id: Flu_Combo_List.h 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #ifndef _FLU_COMBO_LIST_H #define _FLU_COMBO_LIST_H #include #include "Flu_Combo_Box.h" //! Just like the Fl_Choice widget except the input area is editable class FLU_EXPORT Flu_Combo_List:public Flu_Combo_Box { public: //! Normal FLTK widget constructor Flu_Combo_List (int x, int y, int w, int h, const char *l = 0); //! Default destructor ~Flu_Combo_List (); //! Publicly exposed list widget (instance of Fl_Hold_Browser) Fl_Hold_Browser list; protected: bool _value (const char *v); const char *_next (); const char *_previous (); void _hilight (int x, int y); # if __GNUC__ == 3 && __GNUC_MINOR__ >= 4 || __GNUC__ > 3 /* 3.4 -> */ inline static void _cb (Fl_Widget * w __attribute__ ((__unused__)), void *arg) #else inline static void _cb (Fl_Widget * w, void *arg) #endif { ((Flu_Combo_List *) arg)->cb (); } void cb (); }; #endif DRAWxtl/source/DRAWxtl55/Flu_Enumerations.h0000644000076400001440000000313111241072504020121 0ustar fingerusers// $Id: Flu_Enumerations.h 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #ifndef _FLU_ENUMERATIONS_H #define _FLU_ENUMERATIONS_H #include "flu_export.h" /* these enums are all global to conform to the fltk standard */ /*! Selection modes for FLU widgets that select stuff. Used by: Flu_Tree_Browser */ enum { FLU_NO_SELECT, FLU_SINGLE_SELECT, FLU_MULTI_SELECT }; /*! Data insertion modes for FLU widgets that insert stuff. Used by: Flu_Tree_Browser */ enum { FLU_INSERT_FRONT, FLU_INSERT_BACK, FLU_INSERT_SORTED, FLU_INSERT_SORTED_REVERSE }; /*! Selection drag modes for FLU widgets that select stuff (used while the mouse is being dragged). Used by: Flu_Tree_Browser */ enum { FLU_DRAG_IGNORE, FLU_DRAG_TO_SELECT, FLU_DRAG_TO_MOVE }; /*! Callback reasons for FLU widgets that select stuff. Used by: Flu_Tree_Browser */ enum { FLU_HILIGHTED, FLU_UNHILIGHTED, FLU_SELECTED, FLU_UNSELECTED, FLU_OPENED, FLU_CLOSED, FLU_DOUBLE_CLICK, FLU_WIDGET_CALLBACK, FLU_MOVED_NODE, FLU_NEW_NODE, FLU_NOTHING }; #endif DRAWxtl/source/DRAWxtl55/flu_export.h0000644000076400001440000000143211241072504017033 0ustar fingerusers// $Id: flu_export.h 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #ifndef _FLU_EXPORT_H #define _FLU_EXPORT_H #ifdef FLU_DLL #ifdef FLU_LIBRARY #define FLU_EXPORT __declspec(dllexport) #else #define FLU_EXPORT __declspec(dllimport) #endif #else #define FLU_EXPORT #endif #endif DRAWxtl/source/DRAWxtl55/FLU_LICENSE0000644000076400001440000007145011234413332016215 0ustar fingerusers/*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Jason Bryan, Ohio Supercomputer Center, Ohio State University * * This library is free software; you can redistribute it and/or * modify it under the terms of the GNU Lesser General Public * License as published by the Free Software Foundation; either * version 2.1 of the License, or (at your option) any later version. * * This library 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 * Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public * License along with this library; if not, write to the Free Software * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * * To contribute, advise, suggest, berate, recommend, criticise, * or otherwise communicate with me: jbryan@osc.edu * Ohio Supercomputer Center * 1224 Kinnear Rd * Columbus, Ohio 43212 ***************************************************************/ ----------------------------------------------------------------------- This library depends on the following GPL free libraries: FLTK This library also uses OpenGL, which is a registered trademark of Silicon Graphics, Inc. (SGI), and Doxygen, a free HTML page generator for documentation of C++ classes. This library is hereby distributed under the same LGPL license as FLTK. 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DRAWxtl/source/DRAWxtl55/Flu_Spinner.cxx0000644000076400001440000002213411241072504017445 0ustar fingerusers// $Id: Flu_Spinner.cxx 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #include #include #include #include #include #include #include "Flu_Spinner.h" #define ABS( x ) ( (x)>0 ? (x) : -(x) ) Flu_Spinner::NoTabInput::NoTabInput (Flu_Spinner * s, int x, int y, int w, int h, const char *l) : Fl_Input (x, y, w, h, l) { spinner = s; } int Flu_Spinner::NoTabInput::handle (int event) { switch (event) { case FL_KEYDOWN: { switch (Fl::event_key ()) { case FL_Tab: redraw (); return 0; case FL_Enter: case FL_KP_Enter: Fl_Input::handle (event); spinner->value (spinner->clamp (atof (value ()))); spinner->do_callback (); return 1; case FL_Down: case FL_Up: spinner->handle (event); return 1; } } break; case FL_FOCUS: case FL_UNFOCUS: redraw (); break; } return Fl_Input::handle (event); } void Flu_Spinner::NoTabInput::draw () { if (spinner->active ()) activate (); else deactivate (); if (spinner->_dragging) { if ((spinner->align () & FL_ALIGN_INSIDE) || !spinner->editable ()) position (size ()); else position (0, size ()); } Fl_Input::draw (); if (Fl::focus () == this && ((spinner->align () & FL_ALIGN_INSIDE) || !spinner->editable ())) draw_focus (box (), x (), y (), w (), h ()); } Flu_Spinner::Flu_Spinner (int X, int Y, int W, int H, const char *l) : Fl_Valuator (X, Y, W, H, l), _input (this, X, Y, W, H, 0) { // we always want the buttons to be square and half the height of the widget int wid = W * 15 / 100; if (wid < H / 2) wid = H / 2; _dragging = false; _editable = true; _totalTime = 0.0f; _initialDelay = 0.5f; _repeatTime[0] = 0.1f; _repeatTime[1] = 0.02f; _rapidDelay = 2.0f; _doRepeat = true; _pushed = false; _valbox[0] = _valbox[1] = FL_UP_BOX; box (FL_DOWN_BOX); align (FL_ALIGN_LEFT); when (FL_WHEN_CHANGED); precision (2); range (0, 1); value (0); { _input.callback (input_cb, this); _input.resize (X, Y, W - wid - 1, H); _input.color (FL_WHITE, FL_SELECTION_COLOR); _input.textfont (FL_HELVETICA); _input.textsize (FL_NORMAL_SIZE); _input.textcolor (FL_FOREGROUND_COLOR); _input.type (FL_FLOAT_INPUT); value_damage (); } } Flu_Spinner::~Flu_Spinner () { Fl::remove_timeout (repeat_callback, this); } // taken from Fl_Counter.cxx void Flu_Spinner::input_cb (Fl_Widget *, void *v) { Flu_Spinner & t = *(Flu_Spinner *) v; if (t.align () & FL_ALIGN_INSIDE) return; double nv; if ((t.step () - floor (t.step ())) > 0.0 || t.step () == 0.0) nv = strtod (t._input.value (), 0); else nv = strtol (t._input.value (), 0, 0); if (nv != t.value () || t._input.when () & FL_WHEN_NOT_CHANGED) { if (nv < t.minimum ()) { t.set_value (t.minimum ()); t.value_damage (); } else if (nv > t.maximum ()) { t.set_value (t.maximum ()); t.value_damage (); } else t.set_value (nv); if (t.when ()) { t.clear_changed (); t.do_callback (); } else { t.set_changed (); } } t.value_damage (); } void Flu_Spinner::resize (int X, int Y, int W, int H) { // we always want the buttons to be square and half the height of the widget Fl_Valuator::resize (X, Y, W, H); } void Flu_Spinner::value_damage () { char *buf; if (align () & FL_ALIGN_INSIDE) { int len = strlen (label ()); buf = (char *) malloc (len + 128); sprintf (buf, "%s", label ()); format (buf + len); } else { buf = (char *) malloc (128); format (buf); } _input.value (buf); if (align () == FL_ALIGN_INSIDE || !_editable) _input.position (_input.size ()); else _input.position (0, _input.size ()); free (buf); } void Flu_Spinner::draw () { int W = w () * 15 / 100; if (W < h () / 2) W = h () / 2; int X = x () + w () - W, Y = y (); // fltk 2.0 behavior bool refresh; if (step () >= 1.0) { refresh = (_input.type () != FL_INT_INPUT); _input.type (FL_INT_INPUT); } else { refresh = (_input.type () != FL_FLOAT_INPUT); _input.type (FL_FLOAT_INPUT); } if (refresh) value_damage (); // draw the up/down arrow buttons fl_draw_box ((Fl_Boxtype) _valbox[0], X, Y, W, h () / 2, color ()); fl_draw_box ((Fl_Boxtype) _valbox[1], X, Y + h () / 2, W, h () / 2, color ()); fl_color (active_r ()? FL_FOREGROUND_COLOR : fl_inactive (FL_FOREGROUND_COLOR)); fl_polygon (X + 4, Y + h () / 2 - 4, X + W / 2, Y + 4, X + W - 4, Y + h () / 2 - 4); Y += h () / 2; fl_polygon (X + 4, Y + 4, X + W / 2, Y + h () / 2 - 4, X + W - 4, Y + 4); _input.resize (x (), y (), w () - h () / 2 - 1, h ()); _input.redraw (); } void Flu_Spinner::increment_cb () { int oldWhen = when (); int amt = Fl::event_state (FL_SHIFT | FL_CTRL | FL_ALT) ? 10 : 1; if (_up) handle_drag (clamp (increment (value (), 1 * amt))); else handle_drag (clamp (increment (value (), -1 * amt))); when (oldWhen); _lastValue = value (); } void Flu_Spinner::repeat_callback (void *arg) { Flu_Spinner *c = (Flu_Spinner *) arg; if (!c->_pushed) return; c->increment_cb (); float delay = c->_repeatTime[0]; if (c->_pushed && c->_totalTime >= c->_rapidDelay) delay = c->_repeatTime[1]; c->_totalTime += delay; Fl::repeat_timeout (delay, repeat_callback, c); } int Flu_Spinner::handle (int event) { int W = w () * 15 / 100; if (W < h () / 2) W = h () / 2; int X = x () + w () - W, Y = y (); if ((align () & FL_ALIGN_INSIDE) || !_editable) { _input.readonly (true); _input.cursor_color (FL_WHITE); } else { _input.readonly (false); _input.cursor_color (FL_BLACK); } switch (event) { case FL_PUSH: _dragging = true; if (Fl::visible_focus () && handle (FL_FOCUS)) Fl::focus (this); _lastValue = value (); _lastY = Fl::event_y (); Fl::remove_timeout (repeat_callback, this); if (Fl::event_inside (X, Y, W, h () / 2)) // up button { _pushed = true; _valbox[0] = FL_DOWN_BOX; _up = true; } if (Fl::event_inside (X, Y + h () / 2, W, h () / 2)) // down button { _pushed = true; _valbox[1] = FL_DOWN_BOX; _up = false; } if (_pushed) { increment_cb (); _totalTime = _initialDelay; if (_doRepeat) Fl::add_timeout (_initialDelay, repeat_callback, this); handle_push (); take_focus (); redraw (); return 1; } break; case FL_DRAG: { // only do the dragging if the last Y differs from the current Y by more than 3 pixels if (ABS (_lastY - Fl::event_y ()) < 3) break; _dragging = true; _pushed = false; Fl::remove_timeout (repeat_callback, this); int oldWhen = when (); handle_drag (clamp (increment (_lastValue, (_lastY - Fl::event_y ()) * (Fl::event_state (FL_SHIFT | FL_CTRL | FL_ALT) ? 10 : 1)))); _valbox[0] = _valbox[1] = FL_DOWN_BOX; when (oldWhen); fl_cursor ((Fl_Cursor) 22); _input.redraw (); redraw (); } break; case FL_RELEASE: { bool doCB = ((when () & FL_WHEN_RELEASE) || (when () & FL_WHEN_RELEASE_ALWAYS)) && (_pushed || ((_valbox[0] == FL_DOWN_BOX) ^ (_valbox[1] == FL_DOWN_BOX))); _pushed = false; _dragging = false; Fl::remove_timeout (repeat_callback, this); _valbox[0] = _valbox[1] = FL_UP_BOX; fl_cursor (FL_CURSOR_DEFAULT); redraw (); handle_release (); if (doCB) do_callback (); _input.take_focus (); } break; case FL_FOCUS: case FL_UNFOCUS: redraw (); _input.take_focus (); return 0; case FL_ENTER: if (Fl::event_inside (&_input)) return _input.handle (event); else if (active_r ()) { fl_cursor (FL_CURSOR_DEFAULT); return 1; } break; case FL_MOVE: return 1; break; case FL_LEAVE: if (Fl::event_inside (&_input)) return _input.handle (event); else if (active_r ()) { fl_cursor (FL_CURSOR_DEFAULT); return 1; } break; case FL_KEYBOARD: switch (Fl::event_key ()) { case FL_Down: { int oldWhen = when (); when (FL_WHEN_CHANGED); handle_drag (clamp (increment (value (), -1 * (Fl:: event_state (FL_SHIFT | FL_CTRL | FL_ALT) ? 10 : 1)))); when (oldWhen); redraw (); return 1; } case FL_Up: { int oldWhen = when (); when (FL_WHEN_CHANGED); handle_drag (clamp (increment (value (), 1 * (Fl:: event_state (FL_SHIFT | FL_CTRL | FL_ALT) ? 10 : 1)))); when (oldWhen); redraw (); return 1; } } break; } return _input.handle (event); } DRAWxtl/source/DRAWxtl55/Flu_Spinner.h0000644000076400001440000001176111241072504017076 0ustar fingerusers// $Id: Flu_Spinner.h 900 2009-08-13 20:00:45Z larry $ /*************************************************************** * FLU - FLTK Utility Widgets * Copyright (C) 2002 Ohio Supercomputer Center, Ohio State University * * This file and its content is protected by a software license. * You should have received a copy of this license with this file. * If not, please contact the Ohio Supercomputer Center immediately: * Attn: Jason Bryan Re: FLU 1224 Kinnear Rd, Columbus, Ohio 43212 * ***************************************************************/ #ifndef _FLU_SPINNER_H #define _FLU_SPINNER_H #include #include #include #include "Flu_Enumerations.h" //! This class provides a simple spinner widget similar to Fl_Counter, except the manipulator buttons are vertical and you can click, click and hold, or click and drag to change the value class FLU_EXPORT Flu_Spinner:public Fl_Valuator { class NoTabInput:public Fl_Input { public: NoTabInput (Flu_Spinner * s, int x, int y, int w, int h, const char *l = 0); int handle (int event); void draw (); Flu_Spinner *spinner; }; public: //! Normal FLTK widget constructor Flu_Spinner (int x, int y, int w, int h, const char *l = 0); //! Default destructor ~Flu_Spinner (); //! Get whether the spinner automatically changes when you hold the button down inline bool enable_repeating () const { return _doRepeat; } //! Set whether the spinner automatically changes when you hold the button down inline void enable_repeating (bool b) { _doRepeat = b; } //! Set the auto repeating parameters /*! \param initialDelay is how long to wait before repeating starts. Default is 0.5 seconds \param initialTime is how long to wait between value changes. Default is 0.1 seconds (i.e. 10x per second) \param rapidDelay is how long to wait before repeating more quickly. Default is 2 seconds \param rapidTime is how long to wait between rapid value changes. Default is 0.02 seconds (i.e. 50x per second) */ inline void repeat (float initialDelay, float initialTime, float rapidDelay, float rapidTime) { _initialDelay = initialDelay; _repeatTime[0] = initialTime; _rapidDelay = rapidDelay; _repeatTime[1] = rapidTime; } //! Get when the input calls the callback inline int input_when () const { return _input.when (); } //! Set when the input calls the callback inline void input_when (int w) { _input.when (w); } //! Get whether the input field can be edited. Default is \c true inline bool editable () const { return _editable; } //! Set whether the input field can be edited. inline void editable (bool b) { _editable = b; } //! Override of Fl_Widget::handle() int handle (int); //! Override of Fl_Widget::resize() void resize (int X, int Y, int W, int H); //! Override of Fl_Valuator::precision() inline void precision (int p) { Fl_Valuator::precision (p); value_damage (); } //! Override of Fl_Valuator::value_damage() void value_damage (); //! Override of Fl_Valuator::hide() inline void hide () { Fl_Valuator::hide (); _input.hide (); } //! Override of Fl_Valuator::show() inline void show () { Fl_Valuator::show (); _input.show (); } //! Get the font for the widget value inline Fl_Font valuefont () const { return (Fl_Font) _input.textfont (); } //! Set the font for the widget value inline void valuefont (uchar s) { _input.textfont (s); } //! Get the size of the font for the widget value inline uchar valuesize () const { return _input.textsize (); } //! Set the size of the font for the widget value inline void valuesize (uchar s) { _input.textsize (s); } //! Get the background color of the widget value inline Fl_Color valuecolor () const { return (Fl_Color) _input.color (); } //! Set the background color for the widget value inline void valuecolor (unsigned s) { _input.color (s); } //! Set the background and selection color for the widget value inline void valuecolor (unsigned s, unsigned s1) { _input.color (s, s1); } //! Get the color of the font for the widget value inline Fl_Color valuefontcolor () const { return (Fl_Color) _input.textcolor (); } //! Set the color of the font for the widget value inline void valuefontcolor (unsigned s) { _input.textcolor (s); } protected: friend class NoTabInput; NoTabInput _input; uchar _valbox[2]; bool _up, _pushed, _editable, _dragging; float _totalTime; double _lastValue; int _lastY; float _initialDelay, _repeatTime[2], _rapidDelay; bool _doRepeat; static void input_cb (Fl_Widget *, void *v); static void repeat_callback (void *); void increment_cb (); protected: void draw (); }; #endif DRAWxtl/source/DRAWxtl55/Fourier.cxx0000644000076400001440000027541611510775323016661 0ustar fingerusers// $Id: Fourier.cxx 1102 2011-01-03 15:17:35Z martin $ // // Fourier.cxx - Source module for DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // // This module contains the following routines: // // fillcube - read a 512 byte record of a dn6 Fourier map // read_dn6 - read O Format (dn6) Fourier file // read_fcf - read CIF-standard Fo/Fc file and compute density // read_grd - read GSAS (grd) Fourier file // read_stf - read JANA (stf) Fourier file // read_m80 - read JANA (m80) Fourier file // read_m81 - read JANA (m81) density file // read_flp - read FullProf (flp) Fourier file // read_w2k - read WIEN2k calculated charge density file // read_exc - read EXCITING calculated charge density or ELF file // read_vasp - read VASP calculated charge density file // read_aim - read WIEN2k calculated Bader AIM surface file // read_xsf - read charge density file in XCrysDen format #include #include #include #include #if defined(WIN32) #define snprintf _snprintf #endif #include #include "drawxtl.h" #include "draw_ext.h" #include "DRAWxtlViewUI.h" #include "DRAWxtl_proto.h" /* ************************************************************** */ /* ************************************************************** */ int fillcube (uchar * cube, FILE * mapin) { /* routine to read the next record of a dn6 map. * * The first record is a header. After that, each record contains * an 8 x 8 x 8 piece of the map scaled so that each map point * occupies a single byte. */ int i, val; for (i = 0; i < 512; i++) { if ((val = fgetc (mapin)) == EOF) return 0; cube[i] = (uchar) val; } return 1; } /* ************************************************************** */ /* ************************************************************** */ void read_dn6 (char *infile, int Quick) { /* routine to read a dn6 or 'O' format Fourier map */ FILE *mapin; float rhomin = 1.0e15f, rhomax = -1.0e15f; char string[200]; uchar cube[512]; float rhoscal; int rhoadd; int iscal1, iscal2; int i, j, k; int ori[3]; int nga, ngb, ngc; int kk, jj, ii; int ncube; int mappos; int nz, ny, nx; if ((mapin = fopen (infile, "rb")) == NULL) { sprintf (string, "Cannot open Fourier map (.dn6) file %s", infile); Error_Box (string); return; } if (!fillcube (cube, mapin)) { Error_Box ("Error reading DN6 Fourier File."); fclose (mapin); return; } /* TODO confirm the description of ori */ ori[0] = (int) cube[0] * 256 + (int) cube[1]; /* get starting point of map */ ori[1] = (int) cube[2] * 256 + (int) cube[3]; ori[2] = (int) cube[4] * 256 + (int) cube[5]; nga = (int) cube[6] * 256 + (int) cube[7]; ngb = (int) cube[8] * 256 + (int) cube[9]; ngc = (int) cube[10] * 256 + (int) cube[11]; mapstep_a = (int) cube[12] * 256 + (int) cube[13]; mapstep_b = (int) cube[14] * 256 + (int) cube[15]; mapstep_c = (int) cube[16] * 256 + (int) cube[17]; iscal1 = (int) cube[34] * 256 + (int) cube[35]; map_a = (float) ((int) cube[18] * 256 + (int) cube[19]) / (float) iscal1; map_b = (float) ((int) cube[20] * 256 + (int) cube[21]) / (float) iscal1; map_c = (float) ((int) cube[22] * 256 + (int) cube[23]) / (float) iscal1; map_alpha = (float) ((int) cube[24] * 256 + (int) cube[25]) / (float) iscal1; map_beta = (float) ((int) cube[26] * 256 + (int) cube[27]) / (float) iscal1; map_gamma = (float) ((int) cube[28] * 256 + (int) cube[29]) / (float) iscal1; iscal2 = (int) cube[36] * 256 + (int) cube[37]; rhoscal = (float) ((int) cube[30] * 256 + (int) cube[31]) / (float) iscal2; rhoadd = (int) cube[32] * 256 + (int) cube[33]; Map_Info.lat_con[0] = map_a; Map_Info.lat_con[1] = map_b; Map_Info.lat_con[2] = map_c; Map_Info.lat_con[3] = map_alpha; Map_Info.lat_con[4] = map_beta; Map_Info.lat_con[5] = map_gamma; Map_Info.map_int[0] = mapstep_a; Map_Info.map_int[1] = mapstep_b; Map_Info.map_int[2] = mapstep_c; Map_Info.xlim[0] = (float) ori[0] / (float) mapstep_a; Map_Info.ylim[0] = (float) ori[1] / (float) mapstep_b; Map_Info.zlim[0] = (float) ori[2] / (float) mapstep_c; Map_Info.xlim[1] = (float) (nga + ori[0] - 1) / (float) mapstep_a++; Map_Info.ylim[1] = (float) (ngb + ori[1] - 1) / (float) mapstep_b++; Map_Info.zlim[1] = (float) (ngc + ori[2] - 1) / (float) mapstep_c++; Map_Info.info_valid = 1; if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (mapstep_a * mapstep_b * mapstep_c * sizeof (float)); if (FourierPt == NULL) { Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } /* read the Rho values - map file has x fastest, and z slowest, * In FourierPt, we store with z fastest */ for (k = 0; k < ngc; k = k + 8) { for (j = 0; j < ngb; j = j + 8) { for (i = 0; i < nga; i = i + 8) { if (!fillcube (cube, mapin)) { /* read the next 8 x 8 x 8 block */ Error_Box ("Error reading DN6 Fourier File."); fclose (mapin); return; } for (kk = 0; kk < min (8, ngc - k); kk++) { /* unpack the cube */ nz = k + kk + ori[2]; for (jj = 0; jj < min (8, ngb - j); jj++) { ny = (j + jj + ori[1]) * mapstep_c; for (ii = 0; ii < min (8, nga - i); ii = ii + 2) { nx = (i + ii + ori[0]) * mapstep_c * mapstep_b; mappos = nx + ny + nz; ncube = 64 * kk + 8 * jj + ii; FourierPt[mappos] = (float) (cube[ncube + 1] - rhoadd) / rhoscal; if (FourierPt[mappos] > rhomax) rhomax = FourierPt[mappos]; if (FourierPt[mappos] < rhomin) rhomin = FourierPt[mappos]; if (ii + 1 < min (8, nga - i)) { FourierPt[mappos + 1] = (float) (cube[ncube] - rhoadd) / rhoscal; if (FourierPt[mappos + 1] > rhomax) rhomax = FourierPt[mappos + 1]; if (FourierPt[mappos + 1] < rhomin) rhomin = FourierPt[mappos + 1]; } } } } } } } if (!Quick) { fprintf (drvui->flout, "Reading Fourier map file %s\n" "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax); } Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; ReadFourMap = 1; fclose (mapin); } /* ************************************************************** */ /* ************************************************************** */ void read_fcf (char *infile, int Quick) { // read CIF-standard Fo/Fc file and compute density FILE *mapin; float *fo, *fc, *f2, *ftmp1, *ftmp2, *ftmp3; short *ih, *ik, *il, *itmp1, *itmp2, *itmp3; float *Cklx; float *Dklx; float *Elxy; float *Flxy; double x, y, z; char string[200]; char maptitle[61]; int squared, phases, ab; int nval = 200; int nr; int i = 0, j, k, l; int ijk = 0; float rhomin = 1.0e15f, rhomax = -1.0e15f; float factor; short ih0, ik0, il0; short ih1, ik1, il1; short im, in, io; float fo0, fc0, fc1, f20, f21; int kmin, kmax, nk; int lmin, lmax, nl; float phase; int skip; int progress; int dimension = 3; if (FourierPt != NULL) { return; } if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fo/Fc (CIF fcf) file %s", infile); Error_Box (string); return; } fo = (float *) zalloc (200 * sizeof (float)); if (fo == NULL) { sprintf (string, "Unable to obtain storage for Fo data"); Error_Box (string); fclose (mapin); return; } fc = (float *) zalloc (200 * sizeof (float)); if (fc == NULL) { sprintf (string, "Unable to obtain storage for Fc data"); Error_Box (string); free (fo); fclose (mapin); return; } f2 = (float *) zalloc (200 * sizeof (float)); if (f2 == NULL) { sprintf (string, "Unable to obtain storage for B or phase data"); Error_Box (string); free (fo); free (fc); fclose (mapin); return; } ih = (short *) zalloc (200 * sizeof (short)); if (ih == NULL) { sprintf (string, "Unable to obtain storage for h data"); Error_Box (string); free (fo); free (fc); free (f2); fclose (mapin); return; } ik = (short *) zalloc (200 * sizeof (short)); if (ik == NULL) { sprintf (string, "Unable to obtain storage for k data"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); fclose (mapin); return; } il = (short *) zalloc (200 * sizeof (short)); if (il == NULL) { sprintf (string, "Unable to obtain storage for l data"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); fclose (mapin); return; } do { fgets (string, 80, mapin); if (strstr (string, "title")) { memset (maptitle, 0, 61); sscanf (string, "%*s %60c", maptitle); trim_string (maptitle, 60); strcpy (Map_Info.title, maptitle); Map_Info.info_valid = 1; } } while (strncmp (string, " _refln", 6) && !feof(mapin) ); // search for start of _refln group if (strncmp (string, " _refln_index_h", 14)) { sprintf (string, "Unsupported field sequence in fcf file - need h k l first"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); fclose (mapin); return; } squared = 0; phases = 0; ab = 0; while (!strncmp (string, " _refln", 6)) { fgets (string, 80, mapin); if (strstr (string, "squared")) squared = 1; if (strstr (string, "_phase_")) phases = 1; if (strstr (string, "A_calc")) ab = 1; if (strstr (string, "index_m")) dimension = 4; if (strstr (string, "index_n")) dimension = 5; if (strstr (string, "index_o")) dimension = 6; } if (dimension > 3) { sprintf (string, "%d-dimensional data encountered - only main reflections will be used", dimension); Error_Box (string); } if (phases == 0 && ab == 0) { sprintf (string, "fcf file does not contain phase angle or A,B data"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); fclose (mapin); return; } nr = 0; do { skip = 0; if (dimension > 3) { switch (dimension) { case 4: im = 0; i = sscanf (string, "%hd %hd %hd %hd %f %f %f", &ih0, &ik0, &il0, &im, &fo0, &fc0, &f20); if (im != 0) skip = 1; break; case 5: im = in = 0; i = sscanf (string, "%hd %hd %hd %hd %hd %f %f %f", &ih0, &ik0, &il0, &im, &in, &fo0, &fc0, &f20); if (im != 0 || in != 0) skip = 1; break; case 6: im = in = io = 0; i = sscanf (string, "%hd %hd %hd %hd %hd %hd %f %f %f", &ih0, &ik0, &il0, &im, &in, &io, &fo0, &fc0, &f20); if (im != 0 || in != 0 || io != 0) skip = 1; break; } } else { i = sscanf (string, "%hd %hd %hd %f %*f %f %f", &ih0, &ik0, &il0, &fo0, &fc0, &f20); } if (i < dimension + 3) break; if (skip == 1) { fgets (string, 80, mapin); continue; } if (squared == 1) fo0 = (float) sqrt (fo0); if (ab) { // change all data to 'phase' type fc1 = (float) sqrt (fc0 * fc0 + f20 * f20); f20 = (float) atan2 (f20 / fc1, fc0 / fc1); fc0 = fc1; } else { f20 *= (float) (PI / 180.0); // phase in radians } // apply spacegroup symmetry (including xyz - catch duplicates in input list) for (k = 0; k < drvui->ng; ++k) { skip = 0; ih1 = drvui->ss[k][0][0] * ih0 + drvui->ss[k][1][0] * ik0 + drvui->ss[k][2][0] * il0; ik1 = drvui->ss[k][0][1] * ih0 + drvui->ss[k][1][1] * ik0 + drvui->ss[k][2][1] * il0; il1 = drvui->ss[k][0][2] * ih0 + drvui->ss[k][1][2] * ik0 + drvui->ss[k][2][2] * il0; phase = 2.0f * (float) PI *(drvui->ts[k][0] * ih0 + drvui->ts[k][1] * ik0 + drvui->ts[k][2] * il0); f21 = f20 + phase; f21 = (float) atan2 (sin (f21), cos (f21)); // get f21 in range -PI to PI for (j = 0; j < nr; j++) { if (ih[j] == ih1 && ik[j] == ik1 && il[j] == il1) { skip = 1; break; } } if (skip == 0) { ih[nr] = ih1; ik[nr] = ik1; il[nr] = il1; fo[nr] = fo0; fc[nr] = fc0; f2[nr] = f21; nr++; } ih1 *= -1; // add Friedel opposite ik1 *= -1; il1 *= -1; f21 *= -1.0; skip = 0; for (j = 0; j < nr; j++) { if (ih[j] == ih1 && ik[j] == ik1 && il[j] == il1) { skip = 1; break; } } if (skip == 0) { ih[nr] = ih1; ik[nr] = ik1; il[nr] = il1; fo[nr] = fo0; fc[nr] = fc0; f2[nr] = f21; nr++; } if (nr > nval - 10) { nval += 100; ftmp1 = (float *) realloc (fo, nval * sizeof (float)); ftmp2 = (float *) realloc (fc, nval * sizeof (float)); ftmp3 = (float *) realloc (f2, nval * sizeof (float)); itmp1 = (short *) realloc (ih, nval * sizeof (short)); itmp2 = (short *) realloc (ik, nval * sizeof (short)); itmp3 = (short *) realloc (il, nval * sizeof (short)); if (!ftmp1 || !ftmp2 || !ftmp3 || !itmp1 || !itmp2 || !itmp3) { sprintf (string, "Unable to expand storage for h, k, l, fo, fc or phase data"); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); if (ftmp1) free (ftmp1); if (ftmp2) free (ftmp2); if (ftmp3) free (ftmp3); if (itmp1) free (itmp1); if (itmp2) free (itmp2); if (itmp3) free (itmp3); Error_Box (string); fclose (mapin); return; } else { fo = ftmp1; fc = ftmp2; f2 = ftmp3; ih = itmp1; ik = itmp2; il = itmp3; } } // if we need to realloc } // loop over all symmetry operators fgets (string, 80, mapin); } while (i > 0 && !feof (mapin)); fclose (mapin); factor = 1.0f / (drvui->lat_con[0] * drvui->lat_con[1] * drvui->lat_con[2] * (float) sqrt (1.0 - cos (drvui->lat_con[3] * PI / 180.0) * cos (drvui->lat_con[3] * PI / 180.0) * cos (drvui->lat_con[4] * PI / 180.0) * cos (drvui->lat_con[4] * PI / 180.0) * cos (drvui->lat_con[5] * PI / 180.0) * cos (drvui->lat_con[5] * PI / 180.0))); kmin = kmax = ik[0]; lmin = lmax = il[0]; for (l = 0; l < nr; l++) { if (ik[l] < kmin) kmin = ik[l]; // find range of k and l if (ik[l] > kmax) kmax = ik[l]; if (il[l] < lmin) lmin = il[l]; if (il[l] > lmax) lmax = il[l]; switch (Map_Info.map_type) { // get map coefficients/V default: case 0: // Fo map break; case 1: // Fc map fo[l] = fc[l]; break; case 2: // Fo - Fc map fo[l] = fo[l] - fc[l]; break; case 3: // 2Fo - Fc map fo[l] = 2.0f * fo[l] - fc[l]; break; case 4: // Fo2 (Patterson) fo[l] = fo[l] * fo[l]; f2[l] = 0.0f; break; } fo[l] *= factor; // update coefficients times 1/V } nk = kmax - kmin + 1; nl = lmax - lmin + 1; Cklx = (float *) zalloc (nk * nl * sizeof (float)); Dklx = (float *) zalloc (nk * nl * sizeof (float)); Elxy = (float *) zalloc (nl * sizeof (float)); Flxy = (float *) zalloc (nl * sizeof (float)); if (!Cklx || !Dklx || !Elxy || !Flxy) { Error_Box ("Unable to allocate Beevers-Lipson arrays."); if (Cklx) free (Cklx); if (Dklx) free (Dklx); if (Elxy) free (Elxy); if (Flxy) free (Flxy); return; } mapstep_a = (int) ((float)Map_Info.res * drvui->lat_con[0] + 0.5f); mapstep_b = (int) ((float)Map_Info.res * drvui->lat_con[1] + 0.5f); mapstep_c = (int) ((float)Map_Info.res * drvui->lat_con[2] + 0.5f); FourierPt = (float *) zalloc (mapstep_a * mapstep_b * mapstep_c * sizeof (float)); if (FourierPt == NULL) { Error_Box ("ERROR -- Unable to allocate space for map."); return; } // start the Beevers-Lipson expansion Progress_Window (-1, "Computing Density", (float) mapstep_a * mapstep_b); progress = 0; for (i = 0; i < mapstep_a; i++) { x = (float) i / (float) mapstep_a; memset (Cklx, 0, nk * nl * sizeof (float)); memset (Dklx, 0, nk * nl * sizeof (float)); for (l = 0; l < nr; l++) { ijk = (il[l] - lmin) * nk + ik[l] - kmin; Cklx[ijk] += fo[l] * (float) cos (2.0 * PI * ih[l] * x - f2[l]); Dklx[ijk] -= fo[l] * (float) sin (2.0 * PI * ih[l] * x - f2[l]); } for (j = 0; j < mapstep_b; j++) { Progress_Window (0, NULL, (float) ++progress); y = (float) j / (float) mapstep_b; memset (Elxy, 0, nl * sizeof (float)); memset (Flxy, 0, nl * sizeof (float)); for (l = 0; l < nl; l++) { for (k = 0; k < nk; k++) { ijk = l * nk + k; Elxy[l] += Cklx[ijk] * (float) cos (2.0 * PI * (k + kmin) * y) + Dklx[ijk] * (float) sin (2.0 * PI * (k + kmin) * y); Flxy[l] += Dklx[ijk] * (float) cos (2.0 * PI * (k + kmin) * y) - Cklx[ijk] * (float) sin (2.0 * PI * (k + kmin) * y); } } for (k = 0; k < mapstep_c; k++) { z = (float) k / (float) mapstep_c; ijk = i * mapstep_b * mapstep_c + j * mapstep_c + k; for (l = 0; l < nl; l++) { FourierPt[ijk] += Elxy[l] * (float) cos (2.0 * PI * (l + lmin) * z) + Flxy[l] * (float) sin (2.0 * PI * (l + lmin) * z); } if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } if (!Quick) fprintf (drvui->fcns, "Reading Fourier map file %s\n " "map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); Progress_Window (-2, NULL, 0.0f); ReadFourMap = 1; Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a; Map_Info.map_int[1] = mapstep_b; Map_Info.map_int[2] = mapstep_c; Map_Info.lat_con[0] = drvui->lat_con[0]; Map_Info.lat_con[1] = drvui->lat_con[1]; Map_Info.lat_con[2] = drvui->lat_con[2]; Map_Info.lat_con[3] = drvui->lat_con[3]; Map_Info.lat_con[4] = drvui->lat_con[4]; Map_Info.lat_con[5] = drvui->lat_con[5]; Map_Info.xlim[0] = 0.0f; Map_Info.xlim[1] = 1.0f; Map_Info.ylim[0] = 0.0f; Map_Info.ylim[1] = 1.0f; Map_Info.zlim[0] = 0.0f; Map_Info.zlim[1] = 1.0f; free (Cklx); free (Dklx); free (Elxy); free (Flxy); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); } /* ************************************************************** */ /* ************************************************************** */ void read_m81 (char *infile, int Quick) { // read JANA binary .m81 Fo or jpdf file FILE *mapin; char string[200]; int iheaders[6]; float fheaders[6]; int i, j, k, l, ijk; int nskip, nskip5, nskip6; int nrec, nmap, maptype; int astart, aend, bstart, bend, cstart, cend; int step1, step2, step3, step4, step5, step6; int new_mapstep_a, new_mapstep_b, new_mapstep_c; int ireslt = 0; int fullcell; float min1, max1, min2, max2, min3, max3; float min4, max4, min5, max5, min6, max6; float xmin, xmax, ymin, ymax, zmin, zmax; float x4min = 0.f, x4max = 0.f, x5min = 0.f, x5max = 0.f, x6min = 0.f, x6max = 0.f; float xstep4, xstep5, xstep6; float rhomin, rhomax; float *ftmp; int axis[6], axes, modaxes; const char *theaxes[] = { " ", "x", "y", "z", "x4", "x5", "x6" }; const char *maptypes[] = { "Patterson", "checking Patterson", "difference Patterson", "Fourier", "checking Fourier", "difference Fourier", "shape function" }; if (FourierPt) free (FourierPt); if ((mapin = fopen (infile, "rb")) == NULL) { sprintf (string, "Cannot open JANA m81 file %s", infile); Error_Box (string); return; } i = fread (iheaders, 4, 6, mapin); // nx ny nz nx4 nx5 nx6 step1 = iheaders[0]; step2 = iheaders[1]; step3 = iheaders[2]; step4 = iheaders[3]; step5 = iheaders[4]; step6 = iheaders[5]; i = fread (iheaders, 4, 2, mapin); // nx*ny nmaps nrec = iheaders[0]; nmap = iheaders[1]; i = fread (fheaders, 4, 6, mapin); //xmin..xmax...zmin..zmax min1 = fheaders[0]; max1 = fheaders[1]; min2 = fheaders[2]; max2 = fheaders[3]; min3 = fheaders[4]; max3 = fheaders[5]; i = fread (fheaders, 4, 6, mapin); // qmin..qmax...smin..smax (ignored) min4 = fheaders[0]; max4 = fheaders[1]; min5 = fheaders[2]; max5 = fheaders[3]; min6 = fheaders[4]; max6 = fheaders[5]; i = fread (fheaders, 4, 6, mapin); // step sizes (ignored) xstep4 = fheaders[3]; xstep5 = fheaders[4]; xstep6 = fheaders[5]; if (max4 == 0.0f && xstep4 == 1.0f) xstep4 = 0.0f; if (max5 == 0.0f && xstep5 == 1.0f) xstep5 = 0.0f; if (max6 == 0.0f && xstep6 == 1.0f) xstep6 = 0.0f; i = fread (iheaders, 4, 6, mapin); // axis sequence, e.g. 2 1 3 axis[0] = iheaders[0]; axis[1] = iheaders[1]; axis[2] = iheaders[2]; axis[3] = iheaders[3]; axis[4] = iheaders[4]; axis[5] = iheaders[5]; axes = 100 * axis[0] + 10 * axis[1] + axis[2]; modaxes = 100 * axis[3] + 10 * axis[4] + axis[5]; i = fread (iheaders, 4, 2, mapin); // composite number, maptype maptype = iheaders[0] - 1; ftmp = (float *) zalloc (nrec * sizeof (float)); if (ftmp == NULL) { Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } switch (axes) { case 123: mapstep_a = step1; mapstep_b = step2; mapstep_c = step3; xmin = min1; xmax = max1; ymin = min2; ymax = max2; zmin = min3; zmax = max3; break; case 132: mapstep_a = step1; mapstep_b = step3; mapstep_c = step2; xmin = min1; xmax = max1; ymin = min3; ymax = max3; zmin = min2; zmax = max2; break; case 312: mapstep_a = step2; mapstep_b = step3; mapstep_c = step1; xmin = min2; xmax = max2; ymin = min3; ymax = max3; zmin = min1; zmax = max1; break; case 321: mapstep_a = step3; mapstep_b = step2; mapstep_c = step1; xmin = min3; xmax = max3; ymin = min2; ymax = max2; zmin = min1; zmax = max1; break; case 213: mapstep_a = step2; mapstep_b = step1; mapstep_c = step3; xmin = min2; xmax = max2; ymin = min1; ymax = max1; zmin = min3; zmax = max3; break; case 231: mapstep_a = step3; mapstep_b = step1; mapstep_c = step2; xmin = min3; xmax = max3; ymin = min1; ymax = max1; zmin = min2; zmax = max2; break; default: sprintf (string, "Primary axes must be some permutation of x y z,\n" "while this file has %s %s %s %s %s %s.\n", theaxes[axis[0]], theaxes[axis[1]], theaxes[axis[2]], theaxes[axis[3]], theaxes[axis[4]], theaxes[axis[5]]); Error_Box (string); free (ftmp); fclose (mapin); return; break; } switch (modaxes) { case 0: break; case 400: x4step = xstep4; x4min = min4; x4max = max4; x5min = 0.; x5max = 0.; x6min = 0.; x6max = 0.; break; case 450: x4step = xstep4; x4min = min4; x4max = max4; x5step = xstep5; x5min = min5; x5max = max5; x6min = 0.; x6max = 0.; break; case 540: x4step = xstep5; x4min = min5; x4max = max5; x5step = xstep4; x5min = min4; x5max = max4; x6min = 0.; x6max = 0.; break; case 456: x4step = xstep4; x4min = min4; x4max = max4; x5step = xstep5; x5min = min5; x5max = max5; x6step = xstep6; x6min = min6; x6max = max6; break; case 465: x4step = xstep4; x4min = min4; x4max = max4; x5step = xstep6; x5min = min6; x5max = max6; x6step = xstep5; x6min = min5; x6max = max5; break; case 546: x4step = xstep5; x4min = min5; x4max = max5; x5step = xstep4; x5min = min4; x5max = max4; x6step = xstep6; x6min = min6; x6max = max6; break; case 564: x4step = xstep6; x4min = min6; x4max = max6; x5step = xstep4; x5min = min4; x5max = max4; x6step = xstep5; x6min = min5; x6max = max5; break; case 654: x4step = xstep6; x4min = min6; x4max = max6; x5step = xstep5; x5min = min5; x5max = max5; x6step = xstep4; x6min = min4; x6max = max4; break; case 645: x4step = xstep5; x4min = min5; x4max = max5; x5step = xstep6; x5min = min6; x5max = max6; x6step = xstep4; x6min = min4; x6max = max4; break; default: Error_Box ("Unhandled sequence of modulated axes.\n"); free (ftmp); fclose (mapin); return; break; } // skip to end of first record - record length is max(nrec,34)*4 nskip = 34; if (nrec > nskip) nskip = nrec; nskip -= 34; // header values already read i = fread (ftmp, 4, nskip, mapin); Map_Info.xlim[0] = xmin; Map_Info.xlim[1] = xmax; Map_Info.ylim[0] = ymin; Map_Info.ylim[1] = ymax; Map_Info.zlim[0] = zmin; Map_Info.zlim[1] = zmax; fullcell = 1; if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) ((1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0])) * (float) mapstep_a + 0.5f); astart = (int) (Map_Info.xlim[0] * new_mapstep_a + 0.5f); aend = (int) (Map_Info.xlim[1] * new_mapstep_a + 0.5f); fullcell = 0; if (astart < 0 && aend - astart != mapstep_a) aend++; if (astart > 0 && aend - astart != mapstep_a) aend--; if (aend - astart != mapstep_a) Error_Box ("Error recalculating map a limits for full cell"); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) ((1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0])) * (float) mapstep_b + 0.5f); bstart = (int) (Map_Info.ylim[0] * new_mapstep_b + 0.5f); bend = (int) (Map_Info.ylim[1] * new_mapstep_b + 0.5f); fullcell = 0; if (bstart < 0 && bend - bstart != mapstep_b) bend++; if (bstart > 0 && bend - bstart != mapstep_b) bend--; if (bend - bstart != mapstep_b) Error_Box ("Error recalculating map b limits for full cell"); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) ((1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0])) * (float) mapstep_c + 0.5f); cstart = (int) (Map_Info.zlim[0] * new_mapstep_c + 0.5f); cend = (int) (Map_Info.zlim[1] * new_mapstep_c + 0.5f); fullcell = 0; if (cstart < 0 && cend - cstart != mapstep_c) cend++; if (cstart > 0 && cend - cstart != mapstep_c) cend--; if (cend - cstart != mapstep_c) Error_Box ("Error recalculating map c limits for full cell"); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } // if (FourierPt) free(FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map."); free (ftmp); fclose (mapin); return; } switch (modaxes) { case 0: break; case 400: if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 450: if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step4; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 540: if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step5; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 456: if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step5; j++) { for (k = 0; k < step4; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step4; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 465: if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step6; j++) { for (k = 0; k < step4; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step4; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 546: if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step4; j++) { for (k = 0; k < step5; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step5; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 564: if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step6; j++) { for (k = 0; k < step5; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step5; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 654: if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step5; j++) { for (k = 0; k < step6; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step6; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; case 645: if (x5Val > 0.0f && x5Val <= x5max) { nskip5 = (int) ((x5Val - x5min) / x5step + .5); for (i = 0; i < nskip5; i++) { for (j = 0; j < step4; j++) { for (k = 0; k < step6; k++) { for (l = 0; l < step3; l++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } } if (x4Val > 0.0f && x4Val <= x4max) { nskip = (int) ((x4Val - x4min) / x4step + .5); for (i = 0; i < nskip; i++) { for (j = 0; j < step6; j++) { for (k = 0; k < step3; k++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } } if (x6Val > 0.0f && x6Val <= x6max) { nskip6 = (int) ((x6Val - x6min) / x6step + .5); for (i = 0; i < nskip6; i++) { for (j = 0; j < step3; j++) { ireslt = fread (ftmp, 4, nrec, mapin); if (ireslt <= 0) { // fprintf (stderr, "error parsing superspace map\n"); Error_Box ("Error seeking section in superspace map."); free (ftmp); fclose (mapin); return; } } } } break; default: Error_Box ("ERROR -- Unable to select desired map section (unsupported axis numbering"); free (ftmp); fclose (mapin); return; break; } // read the Rho values rhomin = 100000.0f; rhomax = 0.000001f; if (fullcell == 1) { //need to skip redundant information at end new_mapstep_a--; new_mapstep_b--; new_mapstep_c--; switch (axes) { case 123: // X Y Z order for (i = cstart; i < cend; i++) { //c for (j = bstart; j < bend - 1; j++) { //b for (k = astart; k < aend - 1; k++) { ireslt = fread (ftmp, 4, 1, mapin); ijk = k * new_mapstep_c * new_mapstep_b + j * new_mapstep_c + i; FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = astart; k < aend; k++) fread (ftmp, 4, 1, mapin); } break; case 312: // ZXY for (i = bstart; i < bend - 1; i++) { for (j = astart; j < aend - 1; j++) { for (k = cstart; k < cend - 1; k++) { fread (ftmp, 4, 1, mapin); ijk = j * new_mapstep_c * new_mapstep_b + i * new_mapstep_c + k; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = cstart; k < cend; k++) fread (ftmp, 4, 1, mapin); } break; case 321: //ZYX for (i = astart; i < aend - 1; i++) { for (j = cstart; j < cend - 1; j++) { for (k = bstart; k < bend - 1; k++) { fread (ftmp, 4, 1, mapin); ijk = i * new_mapstep_c * new_mapstep_b + j * new_mapstep_b + k; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = bstart; k < bend; k++) fread (ftmp, 4, 1, mapin); } break; case 213: //YXZ for (i = cstart; i < cend - 1; i++) { for (j = astart; j < aend - 1; j++) { for (k = bstart; k < bend - 1; k++) { fread (ftmp, 4, 1, mapin); ijk = j * new_mapstep_c * new_mapstep_b + k * new_mapstep_c + i; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = bstart; k < bend; k++) fread (ftmp, 4, 1, mapin); } break; case 231: //YZX for (i = astart; i < aend - 1; i++) { for (j = cstart; j < cend - 1; j++) { for (k = bstart; k < bend - 1; k++) { fread (ftmp, 4, 1, mapin); ijk = i * new_mapstep_c * new_mapstep_b + k * new_mapstep_c + j; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = bstart; k < bend; k++) fread (ftmp, 4, 1, mapin); } break; case 132: //XZY for (i = bstart; i < bend - 1; i++) { for (j = cstart; j < cend - 1; j++) { for (k = astart; k < aend - 1; k++) { fread (ftmp, 4, 1, mapin); ijk = k * new_mapstep_c * new_mapstep_b + i * new_mapstep_c + j; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fread (ftmp, 4, 1, mapin); } for (k = astart; k < aend; k++) fread (ftmp, 4, 1, mapin); } break; default: Error_Box ("Primary axes must be some permutation of X,Y,Z .\n"); free (ftmp); fclose (mapin); return; break; } // new_mapstep_a-=1; // new_mapstep_b-=1; // new_mapstep_c-=1; } else { switch (axes) { case 123: // X Y Z order for (i = cstart; i < cend; i++) { //c for (j = bstart; j < bend; j++) { //b for (k = astart; k < aend; k++) { ireslt = fread (ftmp, 4, 1, mapin); ijk = k * new_mapstep_c * new_mapstep_b + j * new_mapstep_c + i; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; case 312: // ZXY for (i = bstart; i < bend; i++) { for (j = astart; j < aend; j++) { for (k = cstart; k < cend; k++) { fread (ftmp, 4, 1, mapin); ijk = j * new_mapstep_c * new_mapstep_b + i * new_mapstep_c + k; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; case 321: //ZYX for (i = astart; i < aend; i++) { for (j = cstart; j < cend; j++) { for (k = bstart; k < bend; k++) { fread (ftmp, 4, 1, mapin); ijk = i * new_mapstep_c * new_mapstep_b + j * new_mapstep_b + k; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; case 213: //YXZ for (i = cstart; i < cend; i++) { for (j = astart; j < aend; j++) { for (k = bstart; k < bend; k++) { fread (ftmp, 4, 1, mapin); ijk = j * new_mapstep_c * new_mapstep_b + k * new_mapstep_c + i; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; case 231: //YZX for (i = astart; i < aend; i++) { for (j = cstart; j < cend; j++) { for (k = bstart; k < bend; k++) { fread (ftmp, 4, 1, mapin); ijk = i * new_mapstep_c * new_mapstep_b + k * new_mapstep_c + j; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; case 132: //XZY for (i = bstart; i < bend; i++) { for (j = cstart; j < cend; j++) { for (k = astart; k < aend; k++) { fread (ftmp, 4, 1, mapin); ijk = k * new_mapstep_c * new_mapstep_b + i * new_mapstep_c + j; // if (wrong_end) dens[k] = end_flip_real(dens[k]); FourierPt[ijk] = ftmp[0]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } break; default: Error_Box ("Primary axes must be some permutation of X,Y,Z .\n"); free (ftmp); fclose (mapin); return; break; } } mapstep_a = new_mapstep_a; mapstep_b = new_mapstep_b; mapstep_c = new_mapstep_c; fclose (mapin); free (ftmp); ReadFourMap = 1; sprintf (Map_Info.title, "%s map with axes %s %s %s %s %s %s\n", maptypes[maptype], theaxes[axis[0]], theaxes[axis[1]], theaxes[axis[2]], theaxes[axis[3]], theaxes[axis[4]], theaxes[axis[5]]); Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a - 1; Map_Info.map_int[1] = mapstep_b - 1; Map_Info.map_int[2] = mapstep_c - 1; Map_Info.lat_con[0] = drvui->lat_con[0]; Map_Info.lat_con[1] = drvui->lat_con[1]; Map_Info.lat_con[2] = drvui->lat_con[2]; Map_Info.lat_con[3] = drvui->lat_con[3]; Map_Info.lat_con[4] = drvui->lat_con[4]; Map_Info.lat_con[5] = drvui->lat_con[5]; Map_Info.info_valid = 1; Map_Info.x4lim[0] = x4min; Map_Info.x4lim[1] = x4max; Map_Info.x5lim[0] = x5min; Map_Info.x5lim[1] = x5max; Map_Info.x6lim[0] = x6min; Map_Info.x6lim[1] = x6max; #if 1 xMin = Map_Info.xlim[0] = xmin; xMax = Map_Info.xlim[1] = xmax; yMin = Map_Info.ylim[0] = ymin; yMax = Map_Info.ylim[1] = ymax; zMin = Map_Info.zlim[0] = zmin; zMax = Map_Info.zlim[1] = zmax; #endif if (!Quick) { fprintf (drvui->flout, "Reading %s map file %s\n" "axis sequence = %s %s %s %s %s %s\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f\n", maptypes[maptype], infile, theaxes[axis[0]], theaxes[axis[1]], theaxes[axis[2]], theaxes[axis[3]], theaxes[axis[4]], theaxes[axis[5]], mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax); if (axis[3] != 0) fprintf (drvui->flout, "X4 section %2f to %2f stepsize %2f\n", x4min, x4max, x4step); if (axis[4] != 0) fprintf (drvui->flout, "X5 section %2f to %2f stepsize %2f\n", x5min, x5max, x5step); if (axis[5] != 0) fprintf (drvui->flout, "X6 section %2f to %2f stepsize %2f\n", x6min, x6max, x6step); } } void read_m80 (char *infile, int Quick) { // read JANA .m80 Fo/Fc file and compute density FILE *mapin; float *fo, *fc, *f2, *ftmp1, *ftmp2, *ftmp3; short *ih, *ik, *il, *itmp1, *itmp2, *itmp3; float *Cklx; float *Dklx; float *Elxy; float *Flxy; double x, y, z; char string[200]; int nval = 200; int nr; int i, j, k, l; int ijk = 0; float rhomin, rhomax; float factor; short ih0, ik0, il0; short ih1, ik1, il1; short im, in, io, is; float fo0, fc0, fc1, f20, f21; int kmin, kmax, nk; int lmin, lmax, nl; float phase; int skip; int progress; float foj; int warnings; int dimension; if (FourierPt != NULL) { return; } if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fo/Fc (JANA m80) file %s", infile); Error_Box (string); return; } fo = (float *) zalloc (200 * sizeof (float)); if (fo == NULL) { sprintf (string, "Unable to obtain storage for Fo data"); Error_Box (string); fclose (mapin); return; } fc = (float *) zalloc (200 * sizeof (float)); if (fc == NULL) { sprintf (string, "Unable to obtain storage for Fc data"); Error_Box (string); free (fo); fclose (mapin); return; } f2 = (float *) zalloc (200 * sizeof (float)); if (f2 == NULL) { sprintf (string, "Unable to obtain storage for B or phase data"); Error_Box (string); free (fo); free (fc); fclose (mapin); return; } ih = (short *) zalloc (200 * sizeof (short)); if (ih == NULL) { sprintf (string, "Unable to obtain storage for h data"); Error_Box (string); free (fo); free (fc); free (f2); fclose (mapin); return; } ik = (short *) zalloc (200 * sizeof (short)); if (ik == NULL) { sprintf (string, "Unable to obtain storage for k data"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); fclose (mapin); return; } il = (short *) zalloc (200 * sizeof (short)); if (il == NULL) { sprintf (string, "Unable to obtain storage for l data"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); fclose (mapin); return; } if (fgets (string, 199, mapin)) { i = sscanf (string, "%hd %hd %hd %hd %hd %hd %hd %f", &ih0, &ik0, &il0, &im, &in, &io, &is, &fo0); if (i > 4) Map_Info.info_valid = 1; dimension = i - 2; } else { sprintf (string, "Error reading M80 file"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); fclose (mapin); return; } if (dimension < 3) { sprintf (string, "Error reading M80 file"); Error_Box (string); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); fclose (mapin); return; } nr = 0; warnings = 0; do { skip = 0; if (dimension > 3) { switch (dimension) { case 4: im = 0; i = sscanf (string, "%hd %hd %hd %hd %*d %f %*f %*f %f %f", &ih0, &ik0, &il0, &im, &fo0, &fc0, &f20); if (im != 0) skip = 1; break; case 5: im = in = 0; i = sscanf (string, "%hd %hd %hd %hd %hd %*d %f %*f %*f %f %f", &ih0, &ik0, &il0, &im, &in, &fo0, &fc0, &f20); if (im != 0 || in != 0) skip = 1; break; case 6: im = in = io = 0; i = sscanf (string, "%hd %hd %hd %hd %hd %hd %*d %f %*f %*f %f %f", &ih0, &ik0, &il0, &im, &in, &io, &fo0, &fc0, &f20); if (im != 0 || in != 0 || io != 0) skip = 1; break; } } else { i = sscanf (string, "%hd %hd %hd %*d %f %*f %*f %f %f", &ih0, &ik0, &il0, &fo0, &fc0, &f20); } if (i < dimension + 3) break; if (skip == 1) { // satellite reflection of modulated structure fgets (string, 199, mapin); continue; } // change all data to 'phase' type fc1 = (float) sqrt (fc0 * fc0 + f20 * f20); if (fc1 == 0.) // happens with data generated by superflip f20 = 0.; else f20 = (float) atan2 (f20 / fc1, fc0 / fc1); fc0 = fc1; // apply spacegroup symmetry (including xyz - catch duplicates in input list) for (k = 0; k < drvui->ng; ++k) { skip = 0; ih1 = drvui->ss[k][0][0] * ih0 + drvui->ss[k][1][0] * ik0 + drvui->ss[k][2][0] * il0; ik1 = drvui->ss[k][0][1] * ih0 + drvui->ss[k][1][1] * ik0 + drvui->ss[k][2][1] * il0; il1 = drvui->ss[k][0][2] * ih0 + drvui->ss[k][1][2] * ik0 + drvui->ss[k][2][2] * il0; phase = 2.0f * (float) PI *(drvui->ts[k][0] * ih0 + drvui->ts[k][1] * ik0 + drvui->ts[k][2] * il0); f21 = f20 + phase; f21 = (float) atan2 (sin (f21), cos (f21)); // get f21 in range -PI to PI for (j = 0; j < nr; j++) { if (ih[j] == ih1 && ik[j] == ik1 && il[j] == il1) { skip = 1; foj = fo[j]; break; } } if (skip == 0) { ih[nr] = ih1; ik[nr] = ik1; il[nr] = il1; fo[nr] = fo0; fc[nr] = fc0; f2[nr] = f21; nr++; } else { if (fabs (foj - fo0) > 1.e-3) { if (!Quick && warnings < 100) fprintf (drvui->flout, "Warning - different Fo for %d %d %d and %d %d %d\n", ih0, ik0, il0, ih1, ik1, il1); warnings++; } } ih1 *= -1; // add Friedel opposite ik1 *= -1; il1 *= -1; f21 *= -1.0; skip = 0; for (j = 0; j < nr; j++) { if (ih[j] == ih1 && ik[j] == ik1 && il[j] == il1) { skip = 1; foj = fo[j]; break; } } if (skip == 0) { ih[nr] = ih1; ik[nr] = ik1; il[nr] = il1; fo[nr] = fo0; fc[nr] = fc0; f2[nr] = f21; nr++; } else { if (fabs (foj - fo0) > 1.e-3) { if (!Quick && warnings < 100) fprintf (drvui->flout, "Warning - different Fo for %d %d %d and %d %d %d\n", ih0, ik0, il0, ih1, ik1, il1); warnings++; } } if (nr > nval - 10) { nval += 100; ftmp1 = (float *) realloc (fo, nval * sizeof (float)); ftmp2 = (float *) realloc (fc, nval * sizeof (float)); ftmp3 = (float *) realloc (f2, nval * sizeof (float)); itmp1 = (short *) realloc (ih, nval * sizeof (short)); itmp2 = (short *) realloc (ik, nval * sizeof (short)); itmp3 = (short *) realloc (il, nval * sizeof (short)); if (!ftmp1 || !ftmp2 || !ftmp3 || !itmp1 || !itmp2 || !itmp3) { sprintf (string, "Unable to expand storage for h, k, l, fo, fc or phase data"); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); if (ftmp1) free (ftmp1); if (ftmp2) free (ftmp2); if (ftmp3) free (ftmp3); if (itmp1) free (itmp1); if (itmp2) free (itmp2); if (itmp3) free (itmp3); Error_Box (string); fclose (mapin); return; } else { fo = ftmp1; fc = ftmp2; f2 = ftmp3; ih = itmp1; ik = itmp2; il = itmp3; } } // if we need to realloc } // loop over all symmetry operators fgets (string, 199, mapin); } while (i > 0 && !feof (mapin)); fclose (mapin); if (dimension > 3) { sprintf (string, "%d-dimensional data encountered - only main reflections will be used", dimension); Error_Box (string); } if (warnings > 0) { sprintf (string, "Symmetry problem - %d mismatches in symmetry-equivalent Fo values\n", warnings); Error_Box (string); } factor = 1.0f / (drvui->lat_con[0] * drvui->lat_con[1] * drvui->lat_con[2] * (float) sqrt (1.0 - cos (drvui->lat_con[3] * PI / 180.0) * cos (drvui->lat_con[3] * PI / 180.0) * cos (drvui->lat_con[4] * PI / 180.0) * cos (drvui->lat_con[4] * PI / 180.0) * cos (drvui->lat_con[5] * PI / 180.0) * cos (drvui->lat_con[5] * PI / 180.0))); kmin = kmax = ik[0]; lmin = lmax = il[0]; for (l = 0; l < nr; l++) { if (ik[l] < kmin) kmin = ik[l]; // find range of k and l if (ik[l] > kmax) kmax = ik[l]; if (il[l] < lmin) lmin = il[l]; if (il[l] > lmax) lmax = il[l]; switch (Map_Info.map_type) { // get map coefficients/V default: case 0: // Fo map break; case 1: // Fc map fo[l] = fc[l]; break; case 2: // Fo - Fc map fo[l] = fo[l] - fc[l]; break; case 3: // 2Fo - Fc map fo[l] = 2.0f * fo[l] - fc[l]; break; case 4: // Fo2 (Patterson) fo[l] = fo[l] * fo[l]; f2[l] = 0.0f; break; } fo[l] *= factor; // update coefficients times 1/V } nk = kmax - kmin + 1; nl = lmax - lmin + 1; Cklx = (float *) zalloc (nk * nl * sizeof (float)); Dklx = (float *) zalloc (nk * nl * sizeof (float)); Elxy = (float *) zalloc (nl * sizeof (float)); Flxy = (float *) zalloc (nl * sizeof (float)); if (!Cklx || !Dklx || !Elxy || !Flxy) { Error_Box ("Unable to allocate Beevers-Lipson arrays."); if (Cklx) free (Cklx); if (Dklx) free (Dklx); if (Elxy) free (Elxy); if (Flxy) free (Flxy); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); return; } mapstep_a = (int) (4.0f * drvui->lat_con[0] + 0.5f); mapstep_b = (int) (4.0f * drvui->lat_con[1] + 0.5f); mapstep_c = (int) (4.0f * drvui->lat_con[2] + 0.5f); FourierPt = (float *) zalloc (mapstep_a * mapstep_b * mapstep_c * sizeof (float)); if (FourierPt == NULL) { Error_Box ("ERROR -- Unable to allocate space for map."); return; } rhomin = 1.0e15f, rhomax = -1.0e15f; // start the Beevers-Lipson expansion Progress_Window (-1, "Computing Density", (float) mapstep_a * mapstep_b); progress = 0; for (i = 0; i < mapstep_a; i++) { x = (float) i / (float) mapstep_a; memset (Cklx, 0, nk * nl * sizeof (float)); memset (Dklx, 0, nk * nl * sizeof (float)); for (l = 0; l < nr; l++) { ijk = (il[l] - lmin) * nk + ik[l] - kmin; Cklx[ijk] += fo[l] * (float) cos (2.0 * PI * ih[l] * x - f2[l]); Dklx[ijk] -= fo[l] * (float) sin (2.0 * PI * ih[l] * x - f2[l]); } for (j = 0; j < mapstep_b; j++) { Progress_Window (0, NULL, (float) ++progress); y = (float) j / (float) mapstep_b; memset (Elxy, 0, nl * sizeof (float)); memset (Flxy, 0, nl * sizeof (float)); for (l = 0; l < nl; l++) { for (k = 0; k < nk; k++) { ijk = l * nk + k; Elxy[l] += Cklx[ijk] * (float) cos (2.0 * PI * (k + kmin) * y) + Dklx[ijk] * (float) sin (2.0 * PI * (k + kmin) * y); Flxy[l] += Dklx[ijk] * (float) cos (2.0 * PI * (k + kmin) * y) - Cklx[ijk] * (float) sin (2.0 * PI * (k + kmin) * y); } } for (k = 0; k < mapstep_c; k++) { z = (float) k / (float) mapstep_c; ijk = i * mapstep_b * mapstep_c + j * mapstep_c + k; for (l = 0; l < nl; l++) { FourierPt[ijk] += Elxy[l] * (float) cos (2.0 * PI * (l + lmin) * z) + Flxy[l] * (float) sin (2.0 * PI * (l + lmin) * z); } if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } if (!Quick) fprintf (drvui->fcns, "Reading Fourier map file %s\n " "map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); Progress_Window (-2, NULL, 0.0f); ReadFourMap = 1; Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a; Map_Info.map_int[1] = mapstep_b; Map_Info.map_int[2] = mapstep_c; Map_Info.lat_con[0] = drvui->lat_con[0]; Map_Info.lat_con[1] = drvui->lat_con[1]; Map_Info.lat_con[2] = drvui->lat_con[2]; Map_Info.lat_con[3] = drvui->lat_con[3]; Map_Info.lat_con[4] = drvui->lat_con[4]; Map_Info.lat_con[5] = drvui->lat_con[5]; Map_Info.xlim[0] = 0.0f; Map_Info.xlim[1] = 1.0f; Map_Info.ylim[0] = 0.0f; Map_Info.ylim[1] = 1.0f; Map_Info.zlim[0] = 0.0f; Map_Info.zlim[1] = 1.0f; free (Cklx); free (Dklx); free (Elxy); free (Flxy); free (fo); free (fc); free (f2); free (ih); free (ik); free (il); } /* ************************************************************** */ /* ************************************************************** */ void read_flp (char *infile, int Quick) { // read FullProf binary map file #include "read_flp.h" // define all the struct's char titulo[81]; char version[6]; struct crystal_cell_type celda; FILE *mapin; float rhomin = 1.0e+15f, rhomax = -1.0e+15f; int ireslt = 0; char string[200]; int icount; struct space_group spg; char temp[16384]; int i, j, k, ijk = 0; int natoms; struct FFT_param map_param; struct Atom_Type atm[200]; float dens[200]; int new_mapstep_a, astart, aend; int new_mapstep_b, bstart, bend; int new_mapstep_c, cstart, cend; int wrong_end = 0; memset (version, 0, 6); memset (titulo, 0, 81); if ((mapin = fopen (infile, "r+b")) == NULL) { sprintf (string, "Cannot open Fourier map (FulProf) file %s", infile); Error_Box (string); return; } ireslt = fread (&icount, sizeof (int), 1, mapin); // read record length if (!ireslt) { char string[200]; sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); fclose (mapin); return; } if (icount != 80) { icount = end_flip (icount); wrong_end = 1; } if (icount != 80) { Error_Box ("Map does not have the correct format\nJob aborted."); fclose (mapin); return; } fread (titulo, sizeof (char), icount, mapin); // read title fread (&icount, sizeof (int), 1, mapin); // skip trailer trim_string (titulo, 80); strcpy (Map_Info.title, titulo); fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (version, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&celda, sizeof (char), icount, mapin); if (wrong_end) { for (i = 0; i < 3; i++) { celda.ang[i] = end_flip_real (celda.ang[i]); celda.cell[i] = end_flip_real (celda.cell[i]); } } fread (&icount, sizeof (int), 1, mapin); // skip trailer for (i = 0; i < 3; i++) { Map_Info.lat_con[i] = celda.cell[i]; Map_Info.lat_con[i + 3] = celda.ang[i]; } fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&spg, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&natoms, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&atm, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer for (i = 0; i < 2; i++) { // skip next 2 records fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&temp, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer } fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&map_param, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer if (wrong_end) { for (i = 0; i < 3; i++) { map_param.ngrid[i] = end_flip (map_param.ngrid[i]); } } Map_Info.map_int[0] = mapstep_a = map_param.ngrid[0]; Map_Info.map_int[1] = mapstep_b = map_param.ngrid[1]; Map_Info.map_int[2] = mapstep_c = map_param.ngrid[2]; for (i = 0; i < 2; i++) { if (wrong_end) { map_param.xlim[i] = end_flip_real (map_param.xlim[i]); map_param.ylim[i] = end_flip_real (map_param.ylim[i]); map_param.zlim[i] = end_flip_real (map_param.zlim[i]); } Map_Info.xlim[i] = map_param.xlim[i]; Map_Info.ylim[i] = map_param.ylim[i]; Map_Info.zlim[i] = map_param.zlim[i]; } Map_Info.info_valid = 1; fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&temp, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map."); fclose (mapin); return; } // read the Rho values for (i = astart; i < aend; i++) { for (j = bstart; j < bend; j++) { fread (&icount, sizeof (int), 1, mapin); // read header for next record if (wrong_end) icount = end_flip (icount); fread (&dens, sizeof (char), icount, mapin); fread (&icount, sizeof (int), 1, mapin); // skip trailer for (k = cstart; k < cend; k++) { ijk = i * new_mapstep_c * new_mapstep_b + j * new_mapstep_c + k; if (wrong_end) dens[k] = end_flip_real (dens[k]); FourierPt[ijk] = dens[k]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } fclose (mapin); if (!Quick) fprintf (drvui->fcns, "Reading Fourier map file %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, celda.cell[0], celda.cell[1], celda.cell[2], celda.ang[0], celda.ang[1], celda.ang[2], mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); ReadFourMap = 1; Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; mapstep_a = new_mapstep_a; mapstep_b = new_mapstep_b; mapstep_c = new_mapstep_c; Map_Info.map_int[0] = mapstep_a; Map_Info.map_int[1] = mapstep_b; Map_Info.map_int[2] = mapstep_c; } /* ************************************************************** */ /* ************************************************************** */ void read_grd (char *infile, int Quick) { FILE *mapin; char line[81]; char *reslt; float rhomin = 1.0e15f, rhomax = -1.0e15f; int ireslt = 0; char string[200]; int new_mapstep_a = 0, astart, aend; int new_mapstep_b = 0, bstart, bend; int new_mapstep_c = 0, cstart, cend; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fourier map (.grd) file %s", infile); Error_Box (string); return; } reslt = fgets (line, sizeof (line), mapin); trim_string (line, 81); strcpy (Map_Info.title, line); Map_Info.info_valid = 1; if (reslt != NULL) { ireslt = fscanf (mapin, "%f %f %f %f %f %f", &map_a, &map_b, &map_c, &map_alpha, &map_beta, &map_gamma); Map_Info.lat_con[0] = map_a; Map_Info.lat_con[1] = map_b; Map_Info.lat_con[2] = map_c; Map_Info.lat_con[3] = map_alpha; Map_Info.lat_con[4] = map_beta; Map_Info.lat_con[5] = map_gamma; } if (ireslt > 0) ireslt = fscanf (mapin, "%d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); if (ireslt > 0) { int i, j, k, ijk; if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } /* read the Rho values */ for (i = astart; i < aend; i++) { for (j = bstart; j < bend; j++) { for (k = cstart; k < cend; k++) { ijk = i * new_mapstep_b * new_mapstep_c + j * new_mapstep_c + k; ireslt = fscanf (mapin, "%f", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } } Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a = new_mapstep_a; Map_Info.map_int[1] = mapstep_b = new_mapstep_b; Map_Info.map_int[2] = mapstep_c = new_mapstep_c; if (ireslt > 0) { if (!Quick) { fprintf (drvui->flout, "Reading Fourier map file %s\n\tTitle= %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f\n", infile, line, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax); } ReadFourMap = 1; } else { char string[200]; sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } fclose (mapin); } /* ************************************************************** */ /* ************************************************************** */ void read_stf (char *infile, int Quick) { FILE *mapin; char line[81]; char *reslt; float rhomin = 1.0e15f, rhomax = -1.0e15f; int ireslt = 0; int ijk = 0; int i, j, k; int ii, jj, kk; int fullcell = 1; float bx1, bx2, by1, by2, bz1, bz2; char string[200]; int new_mapstep_a, astart, aend; int new_mapstep_b, bstart, bend; int new_mapstep_c, cstart, cend; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fourier map (.stf) file %s\n", infile); Error_Box (string); return; } reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); if (reslt) { ireslt = sscanf (line, "%*s %d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); } if (ireslt > 0) { reslt = fgets (line, sizeof (line), mapin); sscanf (line, "%*s %f %f %f %f %f %f", &bx1, &bx2, &by1, &by2, &bz1, &bz2); Map_Info.xlim[0] = bx1; Map_Info.xlim[1] = bx2; Map_Info.ylim[0] = by1; Map_Info.ylim[1] = by2; Map_Info.zlim[0] = bz1; Map_Info.zlim[1] = bz2; Map_Info.lat_con[0] = map_a = drvui->lat_con[0]; Map_Info.lat_con[1] = map_b = drvui->lat_con[1]; Map_Info.lat_con[2] = map_c = drvui->lat_con[2]; Map_Info.lat_con[3] = map_alpha = drvui->lat_con[3]; Map_Info.lat_con[4] = map_beta = drvui->lat_con[4]; Map_Info.lat_con[5] = map_gamma = drvui->lat_con[5]; if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) ((1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0])) * (float) mapstep_a + 0.5f); astart = (int) (Map_Info.xlim[0] * new_mapstep_a + 0.5f); aend = (int) (Map_Info.xlim[1] * new_mapstep_a + 0.5f); fullcell = 0; if (astart < 0 && aend - astart != mapstep_a) aend++; if (astart > 0 && aend - astart != mapstep_a) aend--; if (aend - astart != mapstep_a) Error_Box ("Error recalculating map a limits for full cell"); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) ((1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0])) * (float) mapstep_b + 0.5f); bstart = (int) (Map_Info.ylim[0] * new_mapstep_b + 0.5f); bend = (int) (Map_Info.ylim[1] * new_mapstep_b + 0.5f); fullcell = 0; if (bstart < 0 && bend - bstart != mapstep_b) bend++; if (bstart > 0 && bend - bstart != mapstep_b) bend--; if (bend - bstart != mapstep_b) Error_Box ("Error recalculating map b limits for full cell"); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) ((1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0])) * (float) mapstep_c + 0.5f); cstart = (int) (Map_Info.zlim[0] * new_mapstep_c + 0.5f); cend = (int) (Map_Info.zlim[1] * new_mapstep_c + 0.5f); fullcell = 0; if (cstart < 0 && cend - cstart != mapstep_c) cend++; if (cstart > 0 && cend - cstart != mapstep_c) cend--; if (cend - cstart != mapstep_c) Error_Box ("Error recalculating map c limits for full cell"); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); for (i = astart; i < aend; i++) { for (j = bstart; j < bend - 1; j++) { for (k = cstart; k < cend - 1; k++) { ii = i + (i < 0 ? new_mapstep_a : 0); jj = j + (j < 0 ? new_mapstep_b : 0); kk = k + (k < 0 ? new_mapstep_c : 0); ijk = kk * (new_mapstep_a - 1) * (new_mapstep_b - 1) + jj * (new_mapstep_a - 1) + ii; ireslt = fscanf (mapin, "%E", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fscanf (mapin, "%*f"); } for (k = 0; k < mapstep_c; k++) fscanf (mapin, "%*f"); } new_mapstep_a--; new_mapstep_b--; new_mapstep_c--; Map_Info.map_int[0] = mapstep_a = new_mapstep_a; Map_Info.map_int[1] = mapstep_b = new_mapstep_b; Map_Info.map_int[2] = mapstep_c = new_mapstep_c; Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.info_valid = 1; } /* if mapstep line present */ if (ijk > 0) { if (!Quick) fprintf (drvui->flout, "Reading Fourier map file %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); ReadFourMap = 1; } else { sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } fclose (mapin); } /* ************************************************************** */ /* ************************************************************** */ void read_vasp (char *infile, int Quick) { FILE *mapin; char line[200]; char *reslt; float rhomin = 1.0e15f, rhomax = -1.0e15f; int ireslt = 0; int ijk = 0; int i, j, k, l, m; float tmp_rho[10]; char string[200]; float scale; float cmat[3][3]; int new_mapstep_a = 0, astart, aend; int new_mapstep_b = 0, bstart, bend; int new_mapstep_c = 0, cstart, cend; map_a = drvui->lat_con[0]; map_b = drvui->lat_con[1]; map_c = drvui->lat_con[2]; map_alpha = drvui->lat_con[3]; map_beta = drvui->lat_con[4]; map_gamma = drvui->lat_con[5]; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open VASP file %s\n", infile); Error_Box (string); return; } fgets (line, sizeof (line), mapin); trim_string (line, 80); strcpy (Map_Info.title, line); fgets (line, sizeof (line), mapin); sscanf (line, "%f", &scale); for (i = 0; i < 3; i++) { // read the cell matrix if (!(reslt = fgets (line, sizeof (line), mapin))) { sprintf (string, "Error reading VASP file."); Error_Box (string); fclose (mapin); return; } sscanf (line, "%f %f %f", &cmat[i][0], &cmat[i][1], &cmat[i][2]); } for (i = 0; i < 3; i++) for (j = 0; j < 3; j++) cmat[i][j] *= scale; fgets (line, sizeof (line), mapin); Map_Info.lat_con[0] = (float) sqrt (cmat[0][0]); // this section needs fixing Map_Info.lat_con[1] = (float) sqrt (cmat[1][1]); Map_Info.lat_con[2] = (float) sqrt (cmat[2][2]); Map_Info.lat_con[3] = 90.0f; Map_Info.lat_con[4] = 90.0f; Map_Info.lat_con[5] = 90.0f; j = 0; i = strlen (line) / 4; for (k = 0; k < i; k++) { sscanf (line + 4 * k, "%4d", &l); j += l; } for (i = 0; i < j + 2; i++) { // set to skip k-point stuff if (!(reslt = fgets (line, sizeof (line), mapin))) { sprintf (string, "Error reading VASP file."); Error_Box (string); fclose (mapin); return; } } fgets (line, sizeof (line), mapin); ireslt = sscanf (line, "%d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); if (ireslt > 0) { if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } // read the Rho values m = 11; for (i = cstart; i < cend; i++) { for (j = bstart; j < bend; j++) { for (k = astart; k < aend; k++) { if (m > 9) { reslt = fgets (line, sizeof (line), mapin); sscanf (line, "%f %f %f %f %f %f %f %f %f %f", &tmp_rho[0], &tmp_rho[1], &tmp_rho[2], &tmp_rho[3], &tmp_rho[4], &tmp_rho[5], &tmp_rho[6], &tmp_rho[7], &tmp_rho[8], &tmp_rho[9]); m = 0; } ijk = k * new_mapstep_b * new_mapstep_c + j * new_mapstep_c + i; FourierPt[ijk] = tmp_rho[m++]; if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } } if (reslt) { ReadFourMap = 1; } else { char string[200]; sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a = new_mapstep_a; Map_Info.map_int[1] = mapstep_b = new_mapstep_b; Map_Info.map_int[2] = mapstep_c = new_mapstep_c; if (!Quick) { fprintf (drvui->flout, "Reading Fourier map file %s\n" "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax); } Map_Info.info_valid = 1; fclose (mapin); } /* ************************************************************** */ /* ************************************************************** */ void read_w2k (char *infile, int Quick) { FILE *mapin; char line[81]; char *reslt; float rhomin = 1.0e15f, rhomax = -1.0e15f; int ireslt = 0; int dimen = 0; int ijk = 0; int i, j, k; int ii, jj, kk; char string[200]; int new_mapstep_a = 0, astart, aend; int new_mapstep_b = 0, bstart, bend; int new_mapstep_c = 0, cstart, cend; Map_Info.lat_con[0] = map_a = drvui->lat_con[0]; Map_Info.lat_con[1] = map_b = drvui->lat_con[1]; Map_Info.lat_con[2] = map_c = drvui->lat_con[2]; Map_Info.lat_con[3] = map_alpha = drvui->lat_con[3]; Map_Info.lat_con[4] = map_beta = drvui->lat_con[4]; Map_Info.lat_con[5] = map_gamma = drvui->lat_con[5]; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fourier map (.w2k) file %s\n", infile); Error_Box (string); return; } do { reslt = fgets (line, sizeof (line), mapin); if (!strncmp (line, "(@3 [3]", 7)) dimen = 1; } while (!feof (mapin) && dimen == 0); if (dimen == 0) { // not in lapw5_3d format, probably from wien2venus.py rewind (mapin); reslt = fgets (line, sizeof (line), mapin); if (!strncmp (line, "cell", 4)) dimen = 2; } if (dimen == 0) { sprintf (string, "Cannot read Fourier map (.w2k) file %s\n", infile); Error_Box (string); fclose (mapin); return; } if (dimen == 2) { // file generated by wien2venus.py reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); reslt = fgets (line, sizeof (line), mapin); ireslt = sscanf (line, "%d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); } else { ireslt = sscanf (line, "%*s %*s %d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); } if (ireslt > 0) { if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } if (dimen == 1) { reslt = fgets (line, sizeof (line), mapin); for (k = cstart; k < cend; k++) { for (j = bstart; j < bend - 1; j++) { for (i = astart; i < aend - 1; i++) { ijk = j * (new_mapstep_a - 1) * (new_mapstep_b - 1) + k * (new_mapstep_a - 1) + i; ireslt = fscanf (mapin, "%f", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fscanf (mapin, "%*f"); } for (i = 0; i < mapstep_a; i++) fscanf (mapin, "%*f"); } } else { ijk = -1; for (k = astart; k < aend; k++) { for (j = bstart; j < bend - 1; j++) { for (i = cstart; i < cend - 1; i++) { ijk++; if (drvui->sys == 5) { /* convert from rhombohedral setting */ float xi = (float) k / (float) aend; float yi = (float) j / (float) bend; float zi = (float) i / (float) cend; float xn = xi * 2.f / 3.f - yi * 1.f / 3.f - zi * 1.f / 3.f; if (xn < 0.) xn += 1.; if (xn > 1.) xn -= 1.; float yn = xi * 1.f / 3.f + yi * 1.f / 3.f - zi * 2.f / 3.f; if (yn < 0.) yn += 1.; if (yn > 1.) yn -= 1.; float zn = xi * 1.f / 3.f + yi * 1.f / 3.f + zi * 1.f / 3.f; if (zn < 0.) zn += 1.; if (zn > 1.) zn -= 1.; kk = (int) (xn * aend + .5); jj = (int) (yn * bend + .5); ii = (int) (zn * cend + .5); ijk = kk * (new_mapstep_c - 1) * (new_mapstep_b - 1) + jj * (new_mapstep_c - 1) + ii; } ireslt = fscanf (mapin, "%f", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } fscanf (mapin, "%*f"); } for (i = 0; i < mapstep_a; i++) fscanf (mapin, "%*f"); } } } if (ijk > 0) { if (!Quick) fprintf (drvui->flout, "Reading Fourier map file %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); ReadFourMap = 1; } else { sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } fclose (mapin); Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a = --new_mapstep_a; Map_Info.map_int[1] = mapstep_b = --new_mapstep_b; Map_Info.map_int[2] = mapstep_c = --new_mapstep_c; Map_Info.info_valid = 1; } /* ************************************************************** */ /* ************************************************************** */ void read_exc (char *infile, int Quick) { FILE *mapin; char line[81]; char *reslt; float rhomin, rhomax; int ireslt = 0; int ijk = 0; int i, j, k; char string[200]; int new_mapstep_a = 0, astart, aend; int new_mapstep_b = 0, bstart, bend; int new_mapstep_c = 0, cstart, cend; Map_Info.lat_con[0] = map_a = drvui->lat_con[0]; Map_Info.lat_con[1] = map_b = drvui->lat_con[1]; Map_Info.lat_con[2] = map_c = drvui->lat_con[2]; Map_Info.lat_con[3] = map_alpha = drvui->lat_con[3]; Map_Info.lat_con[4] = map_beta = drvui->lat_con[4]; Map_Info.lat_con[5] = map_gamma = drvui->lat_con[5]; rhomin = 1.0e15f; rhomax = -1.0e15f; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fourier map (.OUT) file %s\n", infile); Error_Box (string); return; } ireslt = fscanf (mapin, "%d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); if (ireslt > 0) { if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } reslt = fgets (line, sizeof (line), mapin); // trailing comments from mapstep line fgetc (mapin); for (i = cstart; i < cend; i++) { for (j = bstart; j < bend; j++) { for (k = astart; k < aend; k++) { ijk = k * new_mapstep_b * new_mapstep_c + j * new_mapstep_b + i; reslt = fgets (line, sizeof (line), mapin); ireslt = sscanf (line, "%*f %*f %*f %f", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } } if (ijk > 0) { if (!Quick) fprintf (drvui->flout, "Reading Fourier map file %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); ReadFourMap = 1; } else { sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } fclose (mapin); Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a = new_mapstep_a; Map_Info.map_int[1] = mapstep_b = new_mapstep_b; Map_Info.map_int[2] = mapstep_c = new_mapstep_c; Map_Info.info_valid = 1; } void read_aim (char *infile, int Quick) { FILE *surf; char line[81]; char *reslt; int ireslt = 0; int i, j, k, m; int nphi, ntet; int nvrt; float phi, theta, r, e; double sinphi, sinthe, cosphi, costhe; char string[200]; if ((surf = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open AIM surface (.surf) file %s\n", infile); Error_Box (string); return; } m = drvui->nsurf; reslt = fgets (line, 80, surf); reslt = fgets (line, 80, surf); ireslt = sscanf (line, "%d", &ntet); drvui->ntet[m] = ntet; reslt = fgets (line, 80, surf); ireslt = sscanf (line, "%d", &nphi); drvui->nphi[m] = nphi; if (ireslt <= 0) { sprintf (string, "Error reading AIM surface (.surf) file %s\n", infile); Error_Box (string); fclose (surf); return; } nvrt = ntet * nphi; drvui->surfx[m] = (float *) malloc (nvrt * sizeof (float)); drvui->surfy[m] = (float *) malloc (nvrt * sizeof (float)); drvui->surfz[m] = (float *) malloc (nvrt * sizeof (float)); k = 0; for (i = 0; i < ntet; ++i) { for (j = 0; j < nphi; ++j) { reslt = fgets (line, 80, surf); ireslt = sscanf (line, "%f %f %gD%f %*f", &phi, &theta, &r, &e); //if (ireslt<3) break; r *= powf (10., e); r *= 0.529f; sinphi = sin (phi); cosphi = cos (phi); sinthe = sin (theta); costhe = cos (theta); drvui->surfx[m][k] = (float) (sinphi * costhe * r); drvui->surfy[m][k] = (float) (sinphi * sinthe * r); drvui->surfz[m][k] = (float) (cosphi * r); //fprintf(stderr,"%f %f %f\n",drvui->surfx[m][k],drvui->surfy[m][k],drvui->surfz[m][k]); k++; } } if (!Quick) fprintf (drvui->flout, "Read %d vertices from AIM surface file %s\n", nvrt, infile); fclose (surf); return; } /* ************************************************************** */ /* ************************************************************** */ void read_xsf (char *infile, int Quick) { FILE *mapin; char line[81]; char *reslt = NULL; float rhomin, rhomax; int ireslt = 0; int ijk = 0; int i, j, k; char string[200]; int new_mapstep_a = 0, astart, aend; int new_mapstep_b = 0, bstart, bend; int new_mapstep_c = 0, cstart, cend; Map_Info.lat_con[0] = map_a = drvui->lat_con[0]; Map_Info.lat_con[1] = map_b = drvui->lat_con[1]; Map_Info.lat_con[2] = map_c = drvui->lat_con[2]; Map_Info.lat_con[3] = map_alpha = drvui->lat_con[3]; Map_Info.lat_con[4] = map_beta = drvui->lat_con[4]; Map_Info.lat_con[5] = map_gamma = drvui->lat_con[5]; rhomin = 1.0e15f; rhomax = -1.0e15f; if ((mapin = fopen (infile, "r")) == NULL) { sprintf (string, "Cannot open Fourier map (.XSF) file %s\n", infile); Error_Box (string); return; } while ( !strstr(line,"BEGIN_BLOCK_DATAGRID_3D")) { reslt = fgets (line, sizeof (line), mapin); if (feof(mapin)) { sprintf (string, "Error reading Fourier map (.XSF) file %s\n", infile); Error_Box (string); fclose (mapin); return; } } reslt = fgets (line, sizeof (line), mapin); // skip comment reslt = fgets (line, sizeof (line), mapin); if ( !strstr(line,"BEGIN_DATAGRID_3D_") ) { sprintf (string, "Error reading Fourier map (.XSF) file %s\n", infile); Error_Box (string); fclose (mapin); return; } reslt = fgets (line, sizeof (line), mapin); // ireslt=sscanf (line, "%d %d %d", &mapstep_a, &mapstep_b, &mapstep_c); if (ireslt > 0) { if ((fabs (Map_Info.xlim[0]) > 0.001) || (fabs (Map_Info.xlim[1] - 1.0f) > 0.001)) { // not full cell along x new_mapstep_a = (int) (1.0f / (Map_Info.xlim[1] - Map_Info.xlim[0]) + 0.5f) * mapstep_a; astart = (int) (Map_Info.xlim[0] * new_mapstep_a); aend = (int) (Map_Info.xlim[1] * new_mapstep_a); } else { new_mapstep_a = mapstep_a; astart = 0; aend = mapstep_a; } if ((fabs (Map_Info.ylim[0]) > 0.001) || (fabs (Map_Info.ylim[1] - 1.0f) > 0.001)) { // not full cell along y new_mapstep_b = (int) (1.0f / (Map_Info.ylim[1] - Map_Info.ylim[0]) + 0.5f) * mapstep_b; bstart = (int) (Map_Info.ylim[0] * new_mapstep_b); bend = (int) (Map_Info.ylim[1] * new_mapstep_b); } else { new_mapstep_b = mapstep_b; bstart = 0; bend = mapstep_b; } if ((fabs (Map_Info.zlim[0]) > 0.001) || (fabs (Map_Info.zlim[1] - 1.0f) > 0.001)) { // not full cell along z new_mapstep_c = (int) (1.0f / (Map_Info.zlim[1] - Map_Info.zlim[0]) + 0.5f) * mapstep_c; cstart = (int) (Map_Info.zlim[0] * new_mapstep_c); cend = (int) (Map_Info.zlim[1] * new_mapstep_c); } else { new_mapstep_c = mapstep_c; cstart = 0; cend = mapstep_c; } if (FourierPt) free (FourierPt); FourierPt = (float *) zalloc (new_mapstep_a * new_mapstep_b * new_mapstep_c * sizeof (float)); if (FourierPt == NULL) { ireslt = 0; Error_Box ("ERROR -- Unable to allocate space for map.\n"); fclose (mapin); return; } reslt = fgets (line, sizeof (line), mapin); // ignore cell vectors reslt = fgets (line, sizeof (line), mapin); // for now reslt = fgets (line, sizeof (line), mapin); // reslt = fgets (line, sizeof (line), mapin); // for (i = cstart; i < cend; i++) { for (j = bstart; j < bend; j++) { for (k = astart; k < aend; k++) { ijk = k * new_mapstep_b * new_mapstep_c + j * new_mapstep_c + i; ireslt = fscanf (mapin, "%E", &FourierPt[ijk]); if (FourierPt[ijk] < rhomin) rhomin = FourierPt[ijk]; if (FourierPt[ijk] > rhomax) rhomax = FourierPt[ijk]; } } } } if (ijk > 0) { if (!Quick) fprintf (drvui->flout, "Reading Fourier map file %s\n " "cell = %f %f %f %f %f %f\n map steps: a=%d b=%d c=%d\n " "Range of rho values: %f to %f, gridsize %d\n", infile, map_a, map_b, map_c, map_alpha, map_beta, map_gamma, mapstep_a, mapstep_b, mapstep_c, rhomin, rhomax, ijk); ReadFourMap = 1; } else { sprintf (string, "Error reading Fourier map file %s", infile); Error_Box (string); } fclose (mapin); Map_Info.rhomn = rhomin; Map_Info.rhomx = rhomax; Map_Info.map_int[0] = mapstep_a = new_mapstep_a; Map_Info.map_int[1] = mapstep_b = new_mapstep_b; Map_Info.map_int[2] = mapstep_c = new_mapstep_c; Map_Info.info_valid = 1; } DRAWxtl/source/DRAWxtl55/Generate_Drawing.cxx0000644000076400001440000014166711535020533020444 0ustar fingerusers// $Id: Generate_Drawing.cxx 1117 2011-02-26 14:56:50Z martin $ // // module Generate_Drawing.cxx - part of DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module contains the following routines: // // sub_add_nvert - add vertices with subcell mods. // sub_add_nvert_nc - add vertices with subcell mods - no checking // do_drawing - routine to put together all the elements of the drawing // Generate_Drawing - create the drawing for the GUI version of DRAWxtl // generate_slab - routine to generate slab parameters from the input values // show_slab - draw outline if selected slab if slabmode == 2 // #include "drawxtl.h" #include #include "draw_ext.h" #include #include #include #include #include #include #include "DRAWxtlViewUI.h" #include "CrystalView.h" #include "DRAWxtl_proto.h" /* ************************************************************** */ /* ************************************************************** */ void do_drawing (void) // routine to put together the elements of the drawing { int i; nvert = 0; // empty vertex list if (!drvui->subsys_vol[0]) drvui->subsys_vol[0] = drvui->subsys_ref_volume; if (drvui->frame_no == 1) draw_cell (docell); // generate unit-cell corners and draw it nvert = 0; // empty vertex list generate_spheres (); // generate all spheres to be drawn within box if (drvui->do_ellipsoids && drvui->n_ellips > 1) generate_ellipsoids (); // now the ellipsoids if (drvui->nmag > 0) generate_arrows (); // magnetic moment arrows, if any generate_bonds (); // generate all bonds to be drawn within box generate_cones (); // generate all lonepairs to be drawn within box generate_poly (); // generate all polyhedra to be drawn generate_planes (); // now the planes generate_texts (); // any textual elements generate_lsq_planes (); // any least squares planes generate_aimsurf (); // any surfaces generate_voids (); if (slabmode > 1) show_slab (); // show outline of cutout section if (ReadFourMap) { if (drvui->frames[drvui->frame_no].slice > 1) { generate_slice(); } else if (!drvui->Fourier2d) { // 3d map for (i = 1; i <= drvui->numOfFourierContours; ++i) { // generate & display a Fourier map generate_map (drvui->fourier[i].FourierContourLevel, drvui->fourier[i].FourierContourSolid, drvui->fourier[i].FourierContourColor, drvui->fourier[i].FourierBackColor); } } else { // generate 2d map contours for (i = 1; i <= drvui->numOfFourierContours; ++i) { float level = drvui->fourier[i].FourierContourLevel; for (;;) { char color[] = ""; generate_map (level, 0, drvui->fourier[i].FourierContourColor, color); level += drvui->fourier[i].FourierContourStep; if (level > drvui->fourier[i].FourierContourTop) break; } } } } } /* ************************************************************** */ /* ************************************************************** */ void sub_add_vert (float *vert, int no_cell) { /* transform from x,y,z in a',b',c' (vert) to x',y',z' in a,b,c (new_vert) */ float new_vert[3]; float F1 = drvui->subsys_fact[no_cell][0][0]; float F2 = drvui->subsys_fact[no_cell][0][1]; float F3 = drvui->subsys_fact[no_cell][0][2]; float F4 = drvui->subsys_fact[no_cell][1][0]; float F5 = drvui->subsys_fact[no_cell][1][1]; float F6 = drvui->subsys_fact[no_cell][1][2]; float F7 = drvui->subsys_fact[no_cell][2][0]; float F8 = drvui->subsys_fact[no_cell][2][1]; float F9 = drvui->subsys_fact[no_cell][2][2]; new_vert[0] = (vert[0] * (F5 * F9 - F6 * F8) + vert[1] * (F3 * F8 - F2 * F9) + vert[2] * (F2 * F6 - F3 * F5)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; new_vert[1] = (vert[0] * (F6 * F7 - F4 * F9) + vert[1] * (F1 * F9 - F3 * F7) + vert[2] * (F3 * F4 - F1 * F6)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; new_vert[2] = (vert[0] * (F4 * F8 - F5 * F7) + vert[1] * (F2 * F7 - F1 * F8) + vert[2] * (F1 * F5 - F2 * F4)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; add_vert (new_vert, 0, 1, 0, 0); } /* ************************************************************** */ /* ************************************************************** */ void sub_add_vert_nc (float *vert, int no_cell) { float new_vert[3]; float F1 = drvui->subsys_fact[no_cell][0][0]; float F2 = drvui->subsys_fact[no_cell][0][1]; float F3 = drvui->subsys_fact[no_cell][0][2]; float F4 = drvui->subsys_fact[no_cell][1][0]; float F5 = drvui->subsys_fact[no_cell][1][1]; float F6 = drvui->subsys_fact[no_cell][1][2]; float F7 = drvui->subsys_fact[no_cell][2][0]; float F8 = drvui->subsys_fact[no_cell][2][1]; float F9 = drvui->subsys_fact[no_cell][2][2]; /* transform from x,y,z in a',b',c' (vert) to x',y',z' in a,b,c (new_vert) */ new_vert[0] = (vert[0] * (F5 * F9 - F6 * F8) + vert[1] * (F3 * F8 - F2 * F9) + vert[2] * (F2 * F6 - F3 * F5)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; new_vert[1] = (vert[0] * (F6 * F7 - F4 * F9) + vert[1] * (F1 * F9 - F3 * F7) + vert[2] * (F3 * F4 - F1 * F6)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; new_vert[2] = (vert[0] * (F4 * F8 - F5 * F7) + vert[1] * (F2 * F7 - F1 * F8) + vert[2] * (F1 * F5 - F2 * F4)) * drvui->subsys_ref_volume / drvui->subsys_vol[no_cell]; add_vert_nc (new_vert); } /* ************************************************************** */ /* ************************************************************** */ void Generate_Drawing (int keepmatrix) { char filename[256] = ""; int i, m; float temp; float rm[16]; char col_bg_v[40]; char col_bg_p[40]; static int in_progress; if (strlen (drvui->Cur_File) == 0) { return; } if (in_progress) { #ifndef WIN32 fprintf (stderr, "Generate_Drawing: calculation already in progress\n"); #endif return; } in_progress = 1; if (drvui->crystalDL) { glDeleteLists (drvui->crystalDL, 1); // flush display list drvui->crystalDL = glGenLists (1); // create a new one } if (!(drvui->fpin = fopen (drvui->Cur_Temp, "r"))) { Error_Box ("Cannot open structure file"); goto out; } strcpy (filename, drvui->Cur_Root); strcat (filename, ".out"); if (!(drvui->flout = fopen (filename, "w"))) { Error_Box ("Cannot open listing file"); goto out; } if (doVrml) { strcpy (filename, drvui->Cur_Root); if (X3D) strcat (filename, ".x3dv"); else strcat (filename, ".wrl"); if (!(drvui->fpoutv = fopen (filename, "w"))) { Error_Box ("Cannot open VRML output file\n"); goto out; } } if (doPOV) { if (!drvui->automation) { strcpy (filename, drvui->Cur_Root); strcat (filename, ".pov"); } else strcpy (filename, drvui->automate_name); if (!(drvui->fpoutp = fopen (filename, "w"))) { Error_Box ("Cannot open POV output file\n"); goto out; } } if (doAsy) { strcpy (filename, drvui->Cur_Root); strcat (filename, ".asy"); if (!(drvui->fpouta = fopen (filename, "w"))) { Error_Box ("Cannot open Asymptote output file\n"); goto out; } } strcpy (filename, drvui->Cur_Root); strcat (filename, ".cns"); if (!(drvui->fcns = fopen (filename, "w"))) { Error_Box ("Cannot open console listing file\n"); goto out; } if (drvui->nsurf > 1) { for (i = 1; i < drvui->nsurf; i++) { free (drvui->surfx[i]); free (drvui->surfy[i]); free (drvui->surfz[i]); } } if (drvui->atom_no) { free (drvui->atom_no); drvui->atom_no = NULL; } if (! (drvui->atom_no = (int *) zalloc ((unsigned) ((long) (drvui->verts_alloc * sizeof (int)))))) { Error_Box ("Unable to get initial atom_no allocation\n"); goto out; } if (drvui->atom_so) { free (drvui->atom_so); drvui->atom_so = NULL; } if (! (drvui->atom_so = (int *) zalloc ((unsigned) ((long) (drvui->verts_alloc * sizeof (int)))))) { Error_Box ("Unable to get initial atom_so allocation\n"); goto out; } if (xypos) { free (xypos); } if (! (xypos = (float *) zalloc ((unsigned) (3 * (long) (drvui->verts_alloc * sizeof (float)))))) { Error_Box ("Unable to get initial xypos allocation\n"); goto out; } if (xypos_nm) { free (xypos_nm); } if (drvui->voidflag == 1 && drvui->voidmap) { for ( i = 0; i < drvui->voidgrid[0]; i++) { for (int j = 0; j < drvui->voidgrid[1]; j++) free (drvui->voidmap[i][j]); free (drvui->voidmap[i]); } free (drvui->voidmap); drvui->voidmap = NULL; } if (! (xypos_nm = (float *) zalloc ((unsigned) (3 * (long) (drvui->verts_alloc * sizeof (float)))))) { Error_Box ("Unable to get initial xypos_nm allocation\n"); goto out; } fprintf (drvui->flout, "\n\n DRAWxtl\n"); fprintf (drvui->flout, " Crystal Structure Drawing Program %s\n\n", VERSION); fprintf (drvui->flout, " Copyright 1996, 1997, 2000-2011 by Larry Finger, Martin Kroeker, and Brian Toby\n"); fprintf (drvui->flout, " (all rights reserved).\n\n"); fprintf (drvui->flout, " Combined POVxtl and VRMLxtl\n"); fprintf (drvui->flout, "POVxtl - Scenes for Persistence of Vision Ray Tracer (POV-Ray) V2.0\n"); fprintf (drvui->flout, "VRMLxtl - Virtual Reality Modeling Language V1.0/V2.0\n"); fprintf (drvui->fcns, "\n\n DRAWxtl\n"); fprintf (drvui->fcns, " Crystal Structure Drawing Program %s\n\n", VERSION); fprintf (drvui->fcns, " Copyright 1996, 1997, 2000-2011 by Larry Finger, Martin Kroeker, and Brian Toby\n"); fprintf (drvui->fcns, " (all rights reserved).\n\n"); fprintf (drvui->fcns, " Combined POVxtl and VRMLxtl\n"); fprintf (drvui->fcns, "POVxtl - Scenes for Persistence of Vision Ray Tracer (POV-Ray) V2.0\n"); fprintf (drvui->fcns, "VRMLxtl - Virtual Reality Modeling Language V1.0/V2.0\n"); drvui->frame_no = 0; drvui->nedges = 0; drvui->nsphere = drvui->npoly = drvui->nbond = drvui->nplane = drvui->ncone = 1; drvui->nbplane = drvui->nsurf = drvui->natprop = 1; if (drvui->modulated <= 0) { for (i = 0; i < 3; i++) { /* initialize first element of subsystem array */ for (m = 0; m < 3; m++) drvui->subsys_fact[0][i][m] = 0.0f; drvui->subsys_fact[0][i][i] = 1.0f; } } // Initialize POV output limits if (!drvui->automation) { POV_Max[0] = POV_Max[1] = POV_Max[2] = -99999.0f; POV_Min[0] = POV_Min[1] = POV_Min[2] = 99999.0f; } natom = 0; NvertM = 1; // make master list empty drvui->nmag = 0; drvui->nlabel = 1; // start loop through frames while (drvui->frame_no < drvui->max_frame) { drvui->frame_no++; NvertM = 1; fprintf (drvui->fcns, "\n doing frame %d of %d\n", drvui->frame_no, drvui->max_frame); fprintf (drvui->flout, "\n doing frame %d of %d\n", drvui->frame_no, drvui->max_frame); clipflag = 0; packflag = 0; domolcomp = 0; drvui->mol_d = 0.0f; drvui->mag_matrix[0][0] = 1.0f; drvui->mag_matrix[1][0] = 0.0f; drvui->mag_matrix[2][0] = 0.0f; drvui->mag_matrix[2][1] = 0.0f; drvui->mag_matrix[1][2] = 0.0f; drvui->mag_matrix[0][1] = 0.0f; drvui->mag_matrix[0][2] = 0.0f; drvui->mag_matrix[1][1] = 1.0f; drvui->mag_matrix[2][2] = 1.0f; origin[0] = drvui->X_Origin; origin[1] = drvui->Y_Origin; origin[2] = drvui->Z_Origin; boxlim[0] = drvui->X_Boxlim; boxlim[1] = drvui->Y_Boxlim; boxlim[2] = drvui->Z_Boxlim; docell = Unit_Cell; drvui->do_ellipsoids = Color_Warning = 0; rad_cell = 0.02f; drvui->Sphere_Mult = drvui->SpMult; drvui->Bond_Mult = drvui->BndMult; slabmode = 0; drvui->n_ellips = 1; if (drvui->frame_no != 1) { drvui->fpin = fopen (drvui->Cur_Temp, "r"); } get_input (0); // Calculate Grand rotation matrix if (keepmatrix == 0) { Rotq = XYZ_Rot_to_Q (xrot, yrot, zrot); crystal->calculate (rm); // get rotation matrix for (m = 0; m < 3; m++) { // and copy to G_Rot G_Rot[0][m] = rm[m]; G_Rot[1][m] = rm[m + 4]; G_Rot[2][m] = rm[m + 8]; } } // generate all possible atoms to get the size of the drawing if (!s_vert) { if ((s_vert = (float *) zalloc ((unsigned) (3 * (long) (drvui->verts_alloc * sizeof (float))))) == NULL) { Error_Box ("Unable to get initial s_vert allocation"); goto out; } } if (drvui->vert_occ) free (drvui->vert_occ); if (! (drvui->vert_occ = (float *) zalloc ((unsigned) (drvui->verts_alloc * sizeof (float))))) { Error_Box ("Unable to get site occupancy allocation"); goto out; } get_atom_id (); // rework atom id numbers to pointers if (slabmode) generate_slab (); // initialize cutout box if needed if (drvui->modulated > 0) { float save_limits[6]; int j, atom; fprintf (drvui->flout, "\nTransformed (modulated) contents of 2x2x2 unit-cells corresponding to\n" " the 'simulated' P1 positions of JANA 2000\n\n" " Atom x' y' z' site occ. Sym. Op\n\n"); for (i = 0; i < 3; i++) { save_limits[i] = drvui->frames[drvui->frame_no].cryst_lim[i]; drvui->frames[drvui->frame_no].cryst_lim[i] = -1.0f; /* set limits from -1 to +1 in all directions */ save_limits[i + 3] = drvui->frames[drvui->frame_no].cryst_lim[i + 3]; drvui->frames[drvui->frame_no].cryst_lim[3 + i] = 1.0f; } build_box_contents (); // get all atoms in the 2x2x2 region for (i = 0; i < 6; i++) { drvui->frames[drvui->frame_no].cryst_lim[i] = save_limits[i]; /* restore original limits */ } for (atom = 0; atom < natom; atom++) { for (j = 1; j < NvertM; j++) { int sym, k, m; if (atom != drvui->atom_no[j] / 100) continue; sym = drvui->atom_no[j] % 100; k = 0; for (m = 0; m < 3; m++) { if (xypos[3 * j + m] < -1.0f) k = 1; if (xypos[3 * j + m] > 1.0f) k = 1; } if (!k) fprintf (drvui->flout, " %c%c%c%c%3d %8.5f %8.5f %8.5f %8.5f %7d\n", drvui->atoms[atom].atom_l[0], drvui->atoms[atom].atom_l[1], drvui->atoms[atom].atom_l[2], drvui->atoms[atom].atom_l[3], drvui->atoms[atom].sv_atom_n, xypos[3 * j], xypos[3 * j + 1], xypos[3 * j + 2], drvui->vert_occ[j], sym + 1); } } NvertM = 1; // make master list empty and reset limits if (!drvui->automation) { POV_Max[0] = POV_Max[1] = POV_Max[2] = -99999.0f; POV_Min[0] = POV_Min[1] = POV_Min[2] = 99999.0f; } } build_box_contents (); // complete the master atom list fprintf (drvui->fcns, "\nMaster atom list contains %5d atoms.\n", NvertM - 1); fprintf (drvui->flout, "\nMaster atom list contains %5d atoms.\n", NvertM - 1); // allocate space for the various arrays (at least 14 cell vertices plus first atom - thus extra 20) if (o_vert) free (o_vert); if (! (o_vert = (float *) zalloc ((unsigned) (6 * (NvertM + 20) * sizeof (float))))) { Error_Box ("Unable to get o_vert allocation"); goto out; } if (o_vert_nm) free (o_vert_nm); if (! (o_vert_nm = (float *) zalloc ((unsigned) (6 * (NvertM + 20) * sizeof (float))))) { Error_Box ("Unable to get o_vert_nm allocation"); goto out; } if (vert_sym_no) free (vert_sym_no); if (!(vert_sym_no = (int *) zalloc ((unsigned) (2 * NvertM * sizeof (int))))) { Error_Box ("Unable to get vert_sym_no allocation"); goto out; } if (vert_sym_nos) free (vert_sym_nos); if (!(vert_sym_nos = (int *) zalloc ((unsigned) (2 * NvertM * sizeof (int))))) { Error_Box ("Unable to get vert_sym_nos allocation"); goto out; } if (drvui->orig_atom_no) free (drvui->orig_atom_no); if (! (drvui->orig_atom_no = (int *) zalloc ((unsigned) (2 * NvertM * sizeof (int))))) { Error_Box ("Unable to get orig_atom_no allocation"); goto out; } if (!(poly_list = (int *) zalloc ((unsigned) (4 * (NvertM + 20)) * sizeof (int)))) { Error_Box ("Unable to get poly_list allocation"); goto out; } if (!(vertex_list = (int *) zalloc ((unsigned) (4 * NvertM) * sizeof (int)))) { Error_Box ("Unable to get vertex_list allocation"); goto out; } analyze_bonds (); // print the bond distance table fprintf (drvui->fcns, "\nThe 'pov' and 'wrl' files contain:\n"); if (docell != 0 || natom == 0) { // if unit-cell corners drawn, add them for scaling float vert[3]; int saved_Nvert; int nocell; for (nocell = 0; nocell < drvui->no_subsys; nocell++) { saved_Nvert = NvertM; for (i = 0; i <= 2; ++i) vert[i] = 0.0f; sub_add_vert (vert, nocell); // place 0,0,0 in list vert[2] = 1.0f; sub_add_vert (vert, nocell); // place 0,0,1 in list vert[1] = 1.0f; sub_add_vert (vert, nocell); // place 0,1,1 in list vert[2] = 0.0f; sub_add_vert (vert, nocell); // place 0,1,0 in list vert[0] = 1.0f; sub_add_vert (vert, nocell); // place 1,1,0 in list vert[1] = 0.0f; sub_add_vert (vert, nocell); // place 1,0,0 in list vert[2] = 1.0f; sub_add_vert (vert, nocell); // place 1,0,1 in list vert[1] = 1.0f; sub_add_vert (vert, nocell); // place 1,1,1 in list NvertM = saved_Nvert; // reset list count } } strcpy (col_bg_p, drvui->col_bg); strcpy (col_bg_v, drvui->col_bg); Transform_VRML_Color (col_bg_v); Transform_POV_Color (col_bg_p); temp = POV_Max[0] - POV_Min[0]; if (POV_Max[1] - POV_Min[1] > temp) temp = POV_Max[1] - POV_Min[1]; if (POV_Max[2] - POV_Min[2] > temp) temp = POV_Max[2] - POV_Min[2]; if (drvui->voidflag != 0) calculate_voids (); if (drvui->frame_no == 1) { // only do for first frame Scale = 15.0f * temp / Magnification; Text_Size = 0.0005f * Scale; if (doVrml) { if (Vrml2) { if (X3D) fprintf (drvui->fpoutv,"#X3D V3.0 utf8\n\nPROFILE Immersive\n\n"); else fprintf (drvui->fpoutv, "#VRML V2.0 utf8\n\n"); } else { fprintf (drvui->fpoutv, "#VRML V1.0 ascii\n\n"); } fprintf (drvui->fpoutv, "# Scene file created by DRAWxtl %s from %s\n", VERSION, drvui->Cur_File); fprintf (drvui->fpoutv, "# with command line options: -b %6.2f %6.2f %6.2f -o %5.2f %5.2f %5.2f\n", boxlim[0], boxlim[1], boxlim[2], origin[0], origin[1], origin[2]); fprintf (drvui->fpoutv, "# -p %5.2f %5.2f %5.2f %5.2f %5.2f %5.2f -v %5.2f %5.2f %5.2f\n", drvui->frames[drvui->frame_no].cryst_lim[0], drvui->frames[drvui->frame_no].cryst_lim[3], drvui->frames[drvui->frame_no].cryst_lim[1], drvui->frames[drvui->frame_no].cryst_lim[4], drvui->frames[drvui->frame_no].cryst_lim[2], drvui->frames[drvui->frame_no].cryst_lim[5], xrot, yrot, zrot); // Output VRML header if (!Vrml2) { fprintf (drvui->fpoutv, "DEF BackgroundColor Info { string \"%s\" }\n", col_bg_v); fprintf (drvui->fpoutv, "Separator {\n"); fprintf (drvui->fpoutv, " Material {\n"); fprintf (drvui->fpoutv, " ambientColor 0.1 0.1 0.1\n"); fprintf (drvui->fpoutv, " diffuseColor 1 1 1\n"); fprintf (drvui->fpoutv, " specularColor 0.9 0.9 0.9\n"); fprintf (drvui->fpoutv, " shininess 0.8\n"); fprintf (drvui->fpoutv, " }\n"); } if (!M_cameras && Vrml2) { // Generate Orthographic Projection for VRML97 fprintf (drvui->fpoutv, "NavigationInfo {type \"EXAMINE\"}\n"); fprintf (drvui->fpoutv, "Background { skyColor %s }\n", col_bg_v); fprintf (drvui->fpoutv, "Viewpoint { fieldOfView 0.1 position 0. 0. %8.3f }\n", Scale); fprintf (drvui->fpoutv, "DirectionalLight {direction 0 0 -1}\n"); fprintf (drvui->fpoutv, "DirectionalLight {direction 0 0 1}\n"); } else { if (!Vrml2) { // simulate orthographic projection for VRML1.0 float fscale, fangle; if (!M_cameras) { fscale = Scale * (10.0f / 7.0f); fangle = 0.07853f; } else { fscale = Scale / 7.0f; fangle = 0.7853f; } fprintf (drvui->fpoutv, "PerspectiveCamera {\n"); fprintf (drvui->fpoutv, " position 0 0 %8.3f\n", fscale); fprintf (drvui->fpoutv, " orientation 0 0 1 0\n"); fprintf (drvui->fpoutv, " focalDistance %8.3f\n", fscale); fprintf (drvui->fpoutv, " heightAngle %8.5f\n", fangle); fprintf (drvui->fpoutv, "}\n"); fprintf (drvui->fpoutv, "DirectionalLight{ direction 0 0 -1 intensity 1.0}\n"); fprintf (drvui->fpoutv, "DirectionalLight{ direction 0 0 1 intensity 1.0}\n"); } else { fprintf (drvui->fpoutv, "NavigationInfo {type \"EXAMINE\"}\n"); fprintf (drvui->fpoutv, "Background { skyColor %s }\n", col_bg_v); fprintf (drvui->fpoutv, "Viewpoint { position 0. 0. %8.3f }\n", Scale / 7.); fprintf (drvui->fpoutv, "DirectionalLight {direction 0 0 -1}\n"); fprintf (drvui->fpoutv, "DirectionalLight {direction 0 0 1}\n"); } } if (Vrml2) { fprintf (drvui->fpoutv, "Transform { rotation 0 0 1 %f\n", zrot / RAD); } else { fprintf (drvui->fpoutv, "Rotation {"); fprintf (drvui->fpoutv, " rotation 0 0 1 %f}\n", zrot / RAD); } if (Vrml2) { fprintf (drvui->fpoutv, " children Transform {"); fprintf (drvui->fpoutv, " rotation 0 1 0 %f\n", yrot / RAD); } else { fprintf (drvui->fpoutv, " Rotation {"); fprintf (drvui->fpoutv, " rotation 0 1 0 %f}\n", yrot / RAD); } if (Vrml2) { fprintf (drvui->fpoutv, " children Transform {"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f\n", xrot / RAD); } else { fprintf (drvui->fpoutv, " Rotation {"); fprintf (drvui->fpoutv, " rotation 1 0 0 %f}\n", xrot / RAD); } if (Vrml2) fprintf (drvui->fpoutv, " children [\n"); } Scale *= 0.9f; float cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; float cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; // Output POV header if (doPOV) { fprintf (drvui->fpoutp, "/*\n\nPOVxtl-Persistence of Vision Ray Tracer\n"); fprintf (drvui->fpoutp, "Crystal Structure Drawing Program %s\n\n", VERSION); fprintf (drvui->fpoutp, "Copyright 1996, 1997, 2000-2011 by Larry Finger, Martin Kroeker, and Brian Toby\n"); fprintf (drvui->fpoutp, " (all rights reserved).\n\n"); fprintf (drvui->fpoutp, "Scene file created from %s \n", drvui->Cur_File); fprintf (drvui->fpoutp, "with command line options: -b %6.2f %6.2f %6.2f -o %5.2f %5.2f %5.2f \n", boxlim[0], boxlim[1], boxlim[2], origin[0], origin[1], origin[2]); fprintf (drvui->fpoutp, "-p %5.2f %5.2f %5.2f %5.2f %5.2f %5.2f -v %5.2f %5.2f %5.2f -m %5.2f\n*/\n\n", drvui->frames[drvui->frame_no].cryst_lim[0], drvui->frames[drvui->frame_no].cryst_lim[3], drvui->frames[drvui->frame_no].cryst_lim[1], drvui->frames[drvui->frame_no].cryst_lim[4], drvui->frames[drvui->frame_no].cryst_lim[2], drvui->frames[drvui->frame_no].cryst_lim[5], xrot, yrot, zrot, Magnification); fprintf (drvui->fpoutp, "#if (version>3.65)\n#version 3.6;\n#end\n\n"); if (drvui->Stereo == 1) fprintf (drvui->fpoutp, "#version unofficial stereopov 0.2;\n"); fprintf (drvui->fpoutp, "#include \"colors.inc\"\n"); fprintf (drvui->fpoutp, "#include \"chars.inc\"\n"); if (drvui->Stereo == 2) { fprintf (drvui->fpoutp, "#include \"transforms.inc\"\n"); fprintf (drvui->fpoutp, "#include \"math.inc\"\n\n"); fprintf (drvui->fpoutp, "/* Stereo camera macro adapted from Jaime Vives Piqueres, www.ignorancia.org */\n"); if (!M_cameras) { fprintf (drvui->fpoutp, "#macro meshcam_orthographic(res_x, res_y, c_up_length)\n"); fprintf (drvui->fpoutp, "#local c_direction=1;\n"); fprintf (drvui->fpoutp, "#local px_inc=c_up_length*(res_x/res_y)/res_x;\n"); fprintf (drvui->fpoutp, "#local centering=<-res_x*.5*px_inc+px_inc*.5,res_y*.5*px_inc-px_inc-px_inc*2/3,0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_1=< 0, px_inc*2/3, 0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_2=< px_inc/2, -px_inc/3, 0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_3=<-px_inc/2, -px_inc/3, 0>;\n"); fprintf (drvui->fpoutp, "mesh{\n#local row_count=0;\n#while (row_countfpoutp, " #local col_count=0;\n #local d_y=row_count*px_inc;\n #while (col_countfpoutp, " #local d_x=col_count*px_inc;\n"); fprintf (drvui->fpoutp, " #local tr_vertex_1=tr_base_1++centering;\n"); fprintf (drvui->fpoutp, " #local tr_vertex_2=tr_base_2++centering;\n"); fprintf (drvui->fpoutp, " #local tr_vertex_3=tr_base_3++centering;\n"); } else { fprintf (drvui->fpoutp, "#macro meshcam(res_x, res_y, c_angle)\n"); fprintf (drvui->fpoutp, "#local c_up=1*y;\n"); fprintf (drvui->fpoutp, "#local c_right=(res_x/res_y)*x;\n"); fprintf (drvui->fpoutp, "#local c_direction=0.5*vlength(c_right)/tan(radians(c_angle)/2);\n"); fprintf (drvui->fpoutp, "#local sph_lens=sphere{0,c_direction inverse}\n"); fprintf (drvui->fpoutp, "#local px_inc=(res_x/res_y)/res_x;\n"); fprintf (drvui->fpoutp, "#local centering=<-res_x*.5*px_inc+px_inc*.5,res_y*.5*px_inc-px_inc-px_inc*2/3,0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_1=< 0, px_inc*2/3, 0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_2=< px_inc/2, -px_inc/3, 0>;\n"); fprintf (drvui->fpoutp, "#local tr_base_3=<-px_inc/2, -px_inc/3, 0>;\n"); fprintf (drvui->fpoutp, "mesh{\n#local row_count=0;\n#while (row_countfpoutp, " #local col_count=0;\n #local d_y=row_count*px_inc;\n #while (col_countfpoutp, " #local d_x=col_count*px_inc;\n #local Norm=<0,0,0>;\n"); fprintf (drvui->fpoutp, " #local tr_vertex_1=trace(sph_lens,0,tr_base_1++centering, Norm);\n"); fprintf (drvui->fpoutp, " #local tr_vertex_2=trace(sph_lens,0,tr_base_2++centering, Norm);\n"); fprintf (drvui->fpoutp, " #local tr_vertex_3=trace(sph_lens,0,tr_base_3++centering, Norm);\n"); } fprintf (drvui->fpoutp, " triangle{tr_vertex_1,tr_vertex_2,tr_vertex_3}\n"); fprintf (drvui->fpoutp, " #local col_count=col_count+1;\n #end\n #local row_count=row_count+1;\n"); fprintf (drvui->fpoutp, "#end\n}\n#end\n"); fprintf (drvui->fpoutp, "#macro meshcam_placement(c_lo, c_la)\n transform{\n"); fprintf (drvui->fpoutp, " transform{Reorient_Trans(z,-)}\n"); fprintf (drvui->fpoutp, " transform{Reorient_Trans(-,c_la-c_lo)}\n"); fprintf (drvui->fpoutp, " translate c_lo\n }\n#end\n"); } if (drvui->ambient > 0.) { fprintf (drvui->fpoutp, "\ndefault {\n"); fprintf (drvui->fpoutp, " finish {\n"); fprintf (drvui->fpoutp, " ambient %5.2f\n", drvui->ambient); fprintf (drvui->fpoutp, " diffuse %5.2f\n", drvui->diffuse); fprintf (drvui->fpoutp, " specular %5.2f\n", drvui->specular); fprintf (drvui->fpoutp, " roughness %5.2f\n", drvui->roughness); fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, " }\n\n"); } if (drvui->Stereo <2) { if (!M_cameras) { fprintf (drvui->fpoutp, "camera{ orthographic\n"); } else { fprintf (drvui->fpoutp, "camera{\n"); } fprintf (drvui->fpoutp, " location< %f ,%f, %f>\n", cpx, cpy, 1.6f * Scale); if (!M_cameras) { fprintf (drvui->fpoutp, " up <0,%f,0>\n", 0.1 * Scale); fprintf (drvui->fpoutp, " right <%f,0,0>\n", -0.1 * Scale); } else { fprintf (drvui->fpoutp, " up <0, 0.1, 0>\n"); fprintf (drvui->fpoutp, " right <-0.1, 0, 0>\n"); } fprintf (drvui->fpoutp, " look_at <%f,%f,0>\n", cpx, cpy); if (drvui->Stereo == 1) { fprintf (drvui->fpoutp, " stereo_base %f\n", drvui->stereo_base); if (drvui->cross_eyed) fprintf (drvui->fpoutp, " cross_eyed\n"); } fprintf (drvui->fpoutp, "}\n"); } else { if (!M_cameras) fprintf (drvui->fpoutp, "#declare c_location=<%f,%f,%f>;\n",cpx,cpy,-1.6*Scale); else fprintf (drvui->fpoutp, "#declare c_location=<%f,%f,%f>;\n",cpx,cpy,-0.1*Scale); fprintf (drvui->fpoutp, "#declare c_look_at=<%f,%f,0>;\n", cpx,cpy); fprintf (drvui->fpoutp, "#declare c_stereo_base=%f;\n", drvui->stereo_base); if (!M_cameras) { fprintf (drvui->fpoutp, "#declare c_up_length=%f;\n", 0.1*Scale); fprintf (drvui->fpoutp, "#declare camera_mesh=meshcam_orthographic(image_width*.5, image_height, c_up_length)\n"); } else { fprintf (drvui->fpoutp, "#declare c_angle=54;\n"); fprintf (drvui->fpoutp, "#declare camera_mesh=meshcam(image_width*.5, image_height, c_angle)\n"); } fprintf (drvui->fpoutp, "#declare c_location_left =c_location+c_stereo_base;\n"); fprintf (drvui->fpoutp, "#declare c_location_right=c_location-c_stereo_base;\n"); fprintf (drvui->fpoutp, "camera{\n"); fprintf (drvui->fpoutp, " mesh_camera{ 1 2\n"); if (drvui->cross_eyed) { fprintf (drvui->fpoutp, " mesh{camera_mesh\n meshcam_placement(c_location_right,c_look_at)\n }\n"); fprintf (drvui->fpoutp, " mesh{camera_mesh\n meshcam_placement(c_location_left,c_look_at)\n }\n"); } else { fprintf (drvui->fpoutp, " mesh{camera_mesh\n meshcam_placement(c_location_left,c_look_at)\n }\n"); fprintf (drvui->fpoutp, " mesh{camera_mesh\n meshcam_placement(c_location_right,c_look_at)\n }\n"); } fprintf (drvui->fpoutp, " }\n location <0,0,1.01>\n}\n\n"); } fprintf (drvui->fpoutp, "background{color %s}\n", col_bg_p); if (drvui->Stereo == 2) fprintf (drvui->fpoutp, "light_source {< 0, 0, %f>\n", -2.*Scale); else fprintf (drvui->fpoutp, "light_source {< 0, 0, %f>\n", Scale); fprintf (drvui->fpoutp, "color red 4.0 green 4.0 blue 4.0\n}\n"); fprintf (drvui->fpoutp, "object{\n union{\n"); fprintf (drvui->fpoutp, "\n"); fprintf (drvui->fpoutp, "#declare xrot = %5.1f;\n", xrot); fprintf (drvui->fpoutp, "#declare yrot = %5.1f;\n", yrot); fprintf (drvui->fpoutp, "#declare zrot = %5.1f;\n", zrot); fprintf (drvui->fpoutp, "#declare xmove = %5.1f;\n", drvui->Trans[0]); fprintf (drvui->fpoutp, "#declare ymove = %5.1f;\n", drvui->Trans[1]); fprintf (drvui->fpoutp, "\n"); } if (doAsy) { fprintf (drvui->fpouta, "// Crystal Structure Drawing Program DRAWxtl %s\n\n", VERSION); fprintf (drvui->fpouta, "// Copyright 1996, 1997, 2000-2011 by Larry Finger, Martin Kroeker, and Brian Toby\n"); fprintf (drvui->fpouta, "// (all rights reserved).\n\n"); fprintf (drvui->fpouta, "// Scene file created from %s \n", drvui->Cur_File); fprintf (drvui->fpouta, "// with command line options: -b %6.2f %6.2f %6.2f -o %5.2f %5.2f %5.2f \n", boxlim[0], boxlim[1], boxlim[2], origin[0], origin[1], origin[2]); fprintf (drvui->fpouta, "// -p %5.2f %5.2f %5.2f %5.2f %5.2f %5.2f -v %5.2f %5.2f %5.2f -m %5.2f\n\n\n", drvui->frames[drvui->frame_no].cryst_lim[0], drvui->frames[drvui->frame_no].cryst_lim[3], drvui->frames[drvui->frame_no].cryst_lim[1], drvui->frames[drvui->frame_no].cryst_lim[4], drvui->frames[drvui->frame_no].cryst_lim[2], drvui->frames[drvui->frame_no].cryst_lim[5], xrot, yrot, zrot, Magnification); fprintf (drvui->fpouta, "import three;\n"); fprintf (drvui->fpouta, "unitsize(0.1cm);\n"); fprintf (drvui->fpouta, "size(250,250);\n"); fprintf (drvui->fpouta, "viewportmargin=(1cm,1cm);\n"); if (!M_cameras) fprintf (drvui->fpouta, "currentprojection=orthographic (%5.2f,%5.2f,%5.2f,target=(%5.2f,%5.2f,0.),up=Y);\n", cpx,cpy,1.6f*Scale,cpx,cpy); else fprintf (drvui->fpouta, "currentprojection=perspective (%5.2f,%5.2f,%5.2f,target=(%5.2f,%5.2f,0.),up=Y);\n", cpx,cpy,1.6f*Scale,cpx,cpy); fprintf (drvui->fpouta,"\npicture pic;\n"); fprintf (drvui->fpouta,"transform3 t=rotate(%.2f,X)*rotate(%.2f,Y)*rotate(%.2f,Z);\n", xrot,yrot,zrot); fprintf (drvui->fpouta,"\n"); } glNewList (drvui->crystalDL, GL_COMPILE); } else { if (doPOV) fprintf (drvui->fpoutp, "\n/************ Frame %d **********/\n", drvui->frame_no); if (doVrml) fprintf (drvui->fpoutv, "\n############# Frame %d ##########\n", drvui->frame_no); if (doAsy) fprintf (drvui->fpouta, "\n//############# Frame %d ##########\n", drvui->frame_no); } // only do for drvui->frame_no == 1 do_drawing (); // generate all elements of the drawing for this frame free (vertex_list); vertex_list = NULL; free (poly_list); poly_list = NULL; } // while drvui->frame_no < drvui->max_frame drvui->frame_no = drvui->max_frame; glEndList (); if (gl_size == 0.0f) { gl_size = max (POV_Max[1] - POV_Min[1], POV_Max[0] - POV_Min[0]); gl_size = max (gl_size, POV_Max[2] - POV_Min[2]); } if (doPOV) { if (drvui->noshadow == 1) fprintf (drvui->fpoutp, " } no_shadow no_reflection\n"); else fprintf (drvui->fpoutp, " }\n"); fprintf (drvui->fpoutp, "rotate \n"); fprintf (drvui->fpoutp, "rotate <0, yrot, 0>\n"); fprintf (drvui->fpoutp, "rotate <0, 0, zrot>\n"); fprintf (drvui->fpoutp, "translate \n"); fprintf (drvui->fpoutp, "}\n"); if (ShowMapLegend == 1 && drvui->frames[drvui->frame_no].slice > 1) { char label[30]; float glr,glg,glb; for (int j=0;j<256;j++){ float rho = Map_Info.rhomn+0.0039f*(float)j*(Map_Info.rhomx-Map_Info.rhomn); colorramp (rho,&glr,&glg,&glb); fprintf (drvui->fpoutp,"cylinder { <%5.3f,%5.3f,%5.3f>,<%5.3f,%5.3f,%5.3f>,0.01\n", -Scale/20.+0.5,Scale/20.-2.5+0.0078f*(float)j,0., -Scale/20.+0.8,Scale/20.-2.5+0.0078f*(float)j,0.); fprintf(drvui->fpoutp," texture{pigment{color red %5.3f green %5.3f blue %5.3f} finish{diffuse 0.25}}\n}\n",glr,glg,glb); } fprintf(drvui->fpoutp,"cylinder { <%5.3f,%5.3f,%5.3f>,<%5.3f,%5.3f,%5.3f>,0.01\n", -Scale/20.+0.4,Scale/20.-2.5+0.0078f*256.*(0.f-Map_Info.rhomn)/(Map_Info.rhomx-Map_Info.rhomn), 0.0f, -Scale/20.+0.9,Scale/20.-2.5+0.0078f*256.*(0.f-Map_Info.rhomn)/(Map_Info.rhomx-Map_Info.rhomn), 0.0f); fprintf(drvui->fpoutp," texture{pigment{color Black}}\n}\n"); for (int i=0;i<6;i++) { float fw=0.2f*(float)i*(Map_Info.rhomx-Map_Info.rhomn)+Map_Info.rhomn; sprintf(label,"% 5.3f",fw); float size = drvui->label_scale * 2.0f * Text_Size; fprintf (drvui->fpoutp, " text { ttf \"crystal.ttf\",\"%s\" 0.15,0\n", label); fprintf (drvui->fpoutp, " scale <%4.2f,%4.2f,%4.2f>\n", size, size, size); fprintf (drvui->fpoutp, " translate <%8.5f,%8.5f,%8.5f> pigment{color Black}\n", -Scale/20.+1.,Scale/20.-2.5+0.4f*(float)i,0.0f); fprintf (drvui->fpoutp, " }\n"); } } } if (doVrml) { if (Vrml2) fprintf (drvui->fpoutv, "]\n"); fprintf (drvui->fpoutv, " }\n"); if (Vrml2) { fprintf (drvui->fpoutv, " }\n"); fprintf (drvui->fpoutv, " }\n"); } } if (doAsy) { if (ShowMapLegend == 1 && drvui->frames[drvui->frame_no].slice > 1) { char label[30]; float glr,glg,glb; for (int j=0;j<256;j++){ float rho = Map_Info.rhomn+0.0039f*(float)j*(Map_Info.rhomx-Map_Info.rhomn); colorramp (rho,&glr,&glg,&glb); fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),\n", -Scale/20.+0.5,Scale/20.-2.5+0.0078f*(float)j,0., -Scale/20.+0.8,Scale/20.-2.5+0.0078f*(float)j,0.); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",glr,glg,glb); } fprintf (drvui->fpouta," draw(pic, (%8.5f,%8.5f,%8.5f)--(%8.5f,%8.5f,%8.5f),\n", -Scale/20.+0.4,Scale/20.-2.5+0.0078f*256.*(0.f-Map_Info.rhomn)/(Map_Info.rhomx-Map_Info.rhomn), 0.0f, -Scale/20.+0.9,Scale/20.-2.5+0.0078f*256.*(0.f-Map_Info.rhomn)/(Map_Info.rhomx-Map_Info.rhomn), 0.0f); fprintf (drvui->fpouta,"rgb(%4.2f,%4.2f,%4.2f) );\n",0.0f,0.0f,0.0f); for (int i=0;i<6;i++) { float fw=0.2f*(float)i*(Map_Info.rhomx-Map_Info.rhomn)+Map_Info.rhomn; sprintf(label,"% 5.3f",fw); fprintf (drvui->fpouta, " label(pic, \"%s\",(%8.5f,%8.5f,%8.5f));\n", label, -Scale/20.+1.,Scale/20.-2.5+0.4f*(float)i,0.0f); } } fprintf (drvui->fpouta,"add(t*pic);\n"); } fprintf (drvui->flout, "End of File.\n"); if (doVrml) fclose (drvui->fpoutv); if (doPOV) fclose (drvui->fpoutp); if (doAsy) fclose (drvui->fpouta); fclose (drvui->flout); fclose (drvui->fcns); out: in_progress = 0; } // end of Generate_Drawing /* ************************************************************** */ /* ************************************************************** */ void generate_slab (void) { // generate the slab parameters from the input data float csal, snal, csbe, snbe, csga, snga; float rot_mat[3][3]; float bmat[3][3]; float vert[3]; int i, j; for (i = 3; i <= 5; ++i) if (drvui->slab_con[i] <= 0) drvui->slab_con[i] = 90.0f; for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) bmat[j][i] = 0.0f; // initialize matrix bmat[0][0] = 1.0f; csal = (float) cos (drvui->slab_con[3] / RAD); snal = (float) sin (drvui->slab_con[3] / RAD); csbe = (float) cos (drvui->slab_con[4] / RAD); snbe = (float) sin (drvui->slab_con[4] / RAD); csga = (float) cos (drvui->slab_con[5] / RAD); snga = (float) sin (drvui->slab_con[5] / RAD); bmat[0][1] = csga; bmat[1][1] = snga; bmat[0][2] = csbe; bmat[1][2] = (csal - csbe * csga) / snga; bmat[2][2] = (float) sqrt (1.0 - bmat[0][2] * bmat[0][2] - bmat[1][2] * bmat[1][2]); for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) bmat[j][i] *= drvui->slab_con[i]; csal = (float) cos (drvui->slab_rot[0] / RAD); snal = (float) sin (drvui->slab_rot[0] / RAD); csbe = (float) cos (drvui->slab_rot[1] / RAD); snbe = (float) sin (drvui->slab_rot[1] / RAD); csga = (float) cos (drvui->slab_rot[2] / RAD); snga = (float) sin (drvui->slab_rot[2] / RAD); rot_mat[0][0] = csbe * csga; rot_mat[0][1] = snal * snbe * csga + csal * snga; rot_mat[0][2] = -csal * snbe * csga + snal * snga; rot_mat[1][0] = -csbe * snga; rot_mat[1][1] = -snal * snbe * snga + csal * csga; rot_mat[1][2] = csal * snbe * snga + snal * csga; rot_mat[2][0] = snbe; rot_mat[2][1] = -snal * csbe; rot_mat[2][2] = csal * csbe; /* 0 0 0 */ for (i = 0; i <= 2; ++i) vert[i] = (float) 0.0; slabx1 = 0.; slaby1 = 0.; slabz1 = 0.; /* 0 0 1 */ vert[2] = (float) 1.0; slabx2 = 0.; for (i = 0; i <= 2; ++i) slabx2 += (float) (bmat[0][i] * vert[i]); slaby2 = 0.; for (i = 0; i <= 2; ++i) slaby2 += (float) (bmat[1][i] * vert[i]); slabz2 = 0.; for (i = 0; i <= 2; ++i) slabz2 += (float) (bmat[2][i] * vert[i]); /* 0 1 0 */ vert[1] = (float) 1.0; vert[2] = (float) 0.0; slabx3 = 0.; for (i = 0; i <= 2; ++i) slabx3 += (float) (bmat[0][i] * vert[i]); slaby3 = 0.; for (i = 0; i <= 2; ++i) slaby3 += (float) (bmat[1][i] * vert[i]); slabz3 = 0.; for (i = 0; i <= 2; ++i) slabz3 += (float) (bmat[2][i] * vert[i]); /* 1 0 0 */ vert[0] = (float) 1.0; vert[1] = (float) 0.0; slabx4 = 0.; for (i = 0; i <= 2; ++i) slabx4 += (float) (bmat[0][i] * vert[i]); slaby4 = 0.; for (i = 0; i <= 2; ++i) slaby4 += (float) (bmat[1][i] * vert[i]); slabz4 = 0.; for (i = 0; i <= 2; ++i) slabz4 += (float) (bmat[2][i] * vert[i]); slabx1 -= drvui->slab_off[0]; slabx2 -= drvui->slab_off[0]; slabx3 -= drvui->slab_off[0]; slabx4 -= drvui->slab_off[0]; slaby1 -= drvui->slab_off[1]; slaby2 -= drvui->slab_off[1]; slaby3 -= drvui->slab_off[1]; slaby4 -= drvui->slab_off[1]; slabz1 -= drvui->slab_off[2]; slabz2 -= drvui->slab_off[2]; slabz3 -= drvui->slab_off[2]; slabz4 -= drvui->slab_off[2]; vert[0] = slabx1 * rot_mat[0][0] + slaby1 * rot_mat[1][0] + slabz1 * rot_mat[2][0]; vert[1] = slabx1 * rot_mat[0][1] + slaby1 * rot_mat[1][1] + slabz1 * rot_mat[2][1]; vert[2] = slabx1 * rot_mat[0][2] + slaby1 * rot_mat[1][2] + slabz1 * rot_mat[2][2]; slabx1 = vert[0]; slaby1 = vert[1]; slabz1 = vert[2]; vert[0] = slabx2 * rot_mat[0][0] + slaby2 * rot_mat[1][0] + slabz2 * rot_mat[2][0]; vert[1] = slabx2 * rot_mat[0][1] + slaby2 * rot_mat[1][1] + slabz2 * rot_mat[2][1]; vert[2] = slabx2 * rot_mat[0][2] + slaby2 * rot_mat[1][2] + slabz2 * rot_mat[2][2]; slabx2 = vert[0]; slaby2 = vert[1]; slabz2 = vert[2]; vert[0] = slabx3 * rot_mat[0][0] + slaby3 * rot_mat[1][0] + slabz3 * rot_mat[2][0]; vert[1] = slabx3 * rot_mat[0][1] + slaby3 * rot_mat[1][1] + slabz3 * rot_mat[2][1]; vert[2] = slabx3 * rot_mat[0][2] + slaby3 * rot_mat[1][2] + slabz3 * rot_mat[2][2]; slabx3 = vert[0]; slaby3 = vert[1]; slabz3 = vert[2]; vert[0] = slabx4 * rot_mat[0][0] + slaby4 * rot_mat[1][0] + slabz4 * rot_mat[2][0]; vert[1] = slabx4 * rot_mat[0][1] + slaby4 * rot_mat[1][1] + slabz4 * rot_mat[2][1]; vert[2] = slabx4 * rot_mat[0][2] + slaby4 * rot_mat[1][2] + slabz4 * rot_mat[2][2]; slabx4 = vert[0]; slaby4 = vert[1]; slabz4 = vert[2]; slabv[0] = slabx1; slabv[1] = slaby1; slabv[2] = slabz1; slabv[3] = slabx2; slabv[4] = slaby2; slabv[5] = slabz2; slabv[6] = slabx3; slabv[7] = slaby3; slabv[8] = slabz3; slabv[9] = slabx2 + (slabx3 - slabx1); slabv[10] = slaby2 + (slaby3 - slaby1); slabv[11] = slabz2 + (slabz3 - slabz1); slabv[12] = slabx4; slabv[13] = slaby4; slabv[14] = slabz4; slabv[15] = slabx3 + (slabx4 - slabx1); slabv[16] = slaby3 + (slaby4 - slaby1); slabv[17] = slabz3 + (slabz4 - slabz1); slabv[18] = slabx2 + (slabx4 - slabx1); slabv[19] = slaby2 + (slaby4 - slaby1); slabv[20] = slabz2 + (slabz4 - slabz1); slabv[21] = slabx2 + (slabx4 - slabx1) + slabx3 - slabx1; slabv[22] = slaby2 + (slaby4 - slaby1) + slaby3 - slaby1; slabv[23] = slabz2 + (slabz4 - slabz1) + slabz3 - slabz1; } /* ************************************************************** */ /* ************************************************************** */ void show_slab (void) { // show the outlines of the slab when slabmode == 2 glPushMatrix (); glDisable (GL_LIGHTING); glLineWidth (3); glColor3f (1., 0., 0.); glBegin (GL_LINES); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx1, slaby1, slabz1); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx3, slaby3, slabz3); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx2, slaby2, slabz2); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx4, slaby4, slabz4); glVertex3f (slabx2 + (slabx4 - slabx1), slaby2 + (slaby4 - slaby1), slabz2 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glVertex3f (slabx3 + (slabx4 - slabx1), slaby3 + (slaby4 - slaby1), slabz3 + (slabz4 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glVertex3f (slabx2 + (slabx3 - slabx1), slaby2 + (slaby3 - slaby1), slabz2 + (slabz3 - slabz1)); glVertex3f (slabx2 + (slabx4 - slabx1) + slabx3 - slabx1, slaby2 + (slaby4 - slaby1) + slaby3 - slaby1, slabz2 + (slabz4 - slabz1) + slabz3 - slabz1); glEnd (); glPopMatrix (); glEnable (GL_LIGHTING); glLineWidth (1); } /* ************************************************************** */ /* ************************************************************** */ void label_cell (void) { // generate the labels corresponding to the unit-cell axes int i, j; int used[4]; int old_type = 1; if (!Labels) return; if (drvui->lat_con[0] > 0. && drvui->lat_con[1] > 0.) { // initialize the saved_x's - first pass only if (!drvui->labels_inited) { drvui->saved_x_label[0][0][0] = -0.5f / drvui->lat_con[0]; drvui->saved_x_label[0][0][1] = -0.5f / drvui->lat_con[1]; drvui->saved_x_label[0][0][2] = -0.5f / drvui->lat_con[2]; drvui->saved_x_label[0][3][2] = 1.0f + 0.5f / drvui->lat_con[2]; drvui->saved_x_label[1][3][2] = 1.4f / drvui->lat_con[2]; drvui->saved_x_label[0][2][1] = 1.0f + 0.5f / drvui->lat_con[1]; drvui->saved_x_label[1][2][1] = 1.4f / drvui->lat_con[1]; drvui->saved_x_label[0][1][0] = 1.0f + 0.5f / drvui->lat_con[0]; drvui->saved_x_label[1][1][0] = 1.4f / drvui->lat_con[0]; drvui->labels_inited = 1; for (i = 0; i < 4; i++) drvui->triple[i] = 0; } if (fabs (offset[0]) + fabs (offset[1]) + fabs (offset[2]) < 0.01) Locate_Triple (); for (i = 0; i < 4; i++) used[i] = 0; /* find any labels that are already in the list and save their current position */ if (drvui->nlabel > 1) { for (i = 1; i < drvui->nlabel; i++) { if (!strcmp (drvui->labels[i].label_label, "o")) { drvui->triple[0] = 0; for (j = 0; j < 3; j++) drvui->saved_x_label[0][0][j] = drvui->labels[i].label_x[j]; used[0] = 1; old_type = 0; } if (!strcmp (drvui->labels[i].label_label, "triple_vect")) { drvui->triple[0] = i; for (j = 0; j < 3; j++) drvui->saved_x_label[1][0][j] = drvui->labels[i].label_x[j]; used[0] = 1; old_type = 1; } } for (i = 1; i < drvui->nlabel; i++) { if (!strcmp (drvui->labels[i].label_label, "a")) { drvui->triple[1] = i; for (j = 0; j < 3; j++) drvui->saved_x_label[old_type][1][j] = drvui->labels[i].label_x[j]; used[1] = 1; } if (!strcmp (drvui->labels[i].label_label, "b")) { drvui->triple[2] = i; for (j = 0; j < 3; j++) drvui->saved_x_label[old_type][2][j] = drvui->labels[i].label_x[j]; used[2] = 1; } if (!strcmp (drvui->labels[i].label_label, "c")) { drvui->triple[1] = i; for (j = 0; j < 3; j++) drvui->saved_x_label[old_type][3][j] = drvui->labels[i].label_x[j]; used[3] = 1; } } } /* following section adds labels to the list for those not already supplied */ if (!used[0]) { drvui->labels[drvui->nlabel].label_fn = 1; for (j = 0; j < 3; j++) { drvui->labels[drvui->nlabel].label_x[j] = drvui->saved_x_label[Display_axes][0][j]; } if (!Display_axes) { drvui->triple[0] = 0; strcpy (drvui->labels[drvui->nlabel++].label_label, "o"); check_dynamic_storage (); } else { drvui->triple[0] = drvui->nlabel; strcpy (drvui->labels[drvui->nlabel++].label_label, "triple_vect"); check_dynamic_storage (); } } if (!used[1]) { drvui->labels[drvui->nlabel].label_fn = 1; for (j = 0; j < 3; j++) { drvui->labels[drvui->nlabel].label_x[j] = drvui->saved_x_label[Display_axes][1][j]; } drvui->triple[1] = drvui->nlabel; strcpy (drvui->labels[drvui->nlabel++].label_label, "a"); check_dynamic_storage (); } if (!used[2]) { drvui->labels[drvui->nlabel].label_fn = 1; for (j = 0; j < 3; j++) { drvui->labels[drvui->nlabel].label_x[j] = drvui->saved_x_label[Display_axes][2][j]; } drvui->triple[2] = drvui->nlabel; strcpy (drvui->labels[drvui->nlabel++].label_label, "b"); check_dynamic_storage (); } if (!used[3]) { drvui->labels[drvui->nlabel].label_fn = 1; for (j = 0; j < 3; j++) { drvui->labels[drvui->nlabel].label_x[j] = drvui->saved_x_label[Display_axes][3][j]; } drvui->triple[3] = drvui->nlabel; strcpy (drvui->labels[drvui->nlabel++].label_label, "c"); check_dynamic_storage (); } /* The following section will copy the appropriate saved values into the active label parameters */ for (i = 1; i < drvui->nlabel; i++) { if (Display_axes) { if (!strcmp (drvui->labels[i].label_label, "o")) { strcpy (drvui->labels[i].label_label, "triple_vect"); drvui->triple[0] = i; for (j = 0; j < 3; j++) { drvui->labels[i].label_x[j] = drvui->saved_x_label[1][0][j]; } } } else { if (!strcmp (drvui->labels[i].label_label, "triple_vect")) { strcpy (drvui->labels[i].label_label, "o"); drvui->triple[0] = 0; for (j = 0; j < 3; j++) { drvui->labels[i].label_x[j] = drvui->saved_x_label[0][0][j]; } } } if (!strcmp (drvui->labels[i].label_label, "c")) { drvui->triple[3] = i; for (j = 0; j < 3; j++) { drvui->labels[i].label_x[j] = drvui->saved_x_label[Display_axes][3][j]; } } if (!strcmp (drvui->labels[i].label_label, "b")) { drvui->triple[2] = i; for (j = 0; j < 3; j++) { drvui->labels[i].label_x[j] = drvui->saved_x_label[Display_axes][2][j]; } } if (!strcmp (drvui->labels[i].label_label, "a")) { drvui->triple[1] = i; for (j = 0; j < 3; j++) { drvui->labels[i].label_x[j] = drvui->saved_x_label[Display_axes][1][j]; } } } } } DRAWxtl/source/DRAWxtl55/gl2gif.cxx0000644000076400001440000010767511466645151016426 0ustar fingerusers// Gmsh - Copyright (C) 1997-2009 C. Geuzaine, J.-F. Remacle // // See the LICENSE.txt file for license information. Please report all // bugs and problems to . /* * Warning: This code is really a dirty hack. It SHOULD be cleaned * (and most of all, all the static variables should be removed). * * It is based on * * - libppm3.c - ppm utility library part 3 * - ppmquant.c - quantize the colors in a pixmap down to a specified number * * Copyright (C) 1989, 1991 by Jef Poskanzer. * * Permission to use, copy, modify, and distribute this software and its * documentation for any purpose and without fee is hereby granted, provided * that the above copyright notice appear in all copies and that both that * copyright notice and this permission notice appear in supporting * documentation. This software is provided "as is" without express or * implied warranty. * * and * * - ppmtogif.c - read a portable pixmap and produce a GIF file * * Based on GIFENCOD by David Rowley .A * Lempel-Zim compression based on "compress". * * Modified by Marcel Wijkstra * * Copyright (C) 1989 by Jef Poskanzer. * * Permission to use, copy, modify, and distribute this software and its * documentation for any purpose and without fee is hereby granted, provided * that the above copyright notice appear in all copies and that both that * copyright notice and this permission notice appear in supporting * documentation. This software is provided "as is" without express or * implied warranty. * * The Graphics Interchange Format(c) is the Copyright property of * CompuServe Incorporated. GIF(sm) is a Service Mark property of * CompuServe Incorporated. * */ #include "drawxtl.h" #include "DRAWxtlViewUI.h" #include "DRAWxtl_proto.h" #include "draw_ext.h" #include #include #include #include "gl2gif.h" /* PPM colormap routines */ #define HASH_SIZE 20023 #define ppm_hashpixel(p) ( ( (int) (p) & 0x7fffffff ) % HASH_SIZE ) static int static_red[MAX_GIFCOLORS]; static int static_green[MAX_GIFCOLORS]; static int static_blue[MAX_GIFCOLORS]; static int static_perm[MAX_GIFCOLORS], static_permi[MAX_GIFCOLORS]; static int static_nbcolors; static pixel **static_pixels; static colorhash_table static_cht; static colorhash_table ppm_alloccolorhash() { colorhash_table cht; int i; cht = (colorhash_table) malloc(HASH_SIZE * sizeof(colorhist_list)); for (i = 0; i < HASH_SIZE; ++i) cht[i] = (colorhist_list) 0; return cht; } static void ppm_freecolorhash(colorhash_table cht) { int i; colorhist_list chl, chlnext; for (i = 0; i < HASH_SIZE; ++i) for (chl = cht[i]; chl != (colorhist_list) 0; chl = chlnext) { chlnext = chl->next; free((char *) chl); } free((char *) cht); } static colorhash_table ppm_computecolorhash(pixel ** const pixels, const int cols, const int rows, const int maxcolors, int *const colorsP) { colorhash_table cht; const pixel *pP; colorhist_list chl; int col, row, hash; cht = ppm_alloccolorhash(); *colorsP = 0; /* Go through the entire image, building a hash table of colors. */ for (row = 0; row < rows; ++row) for (col = 0, pP = pixels[row]; col < cols; ++col, ++pP) { hash = ppm_hashpixel(*pP); for (chl = cht[hash]; chl != (colorhist_list) 0; chl = chl->next) if (PPM_EQUAL(chl->ch.color, *pP)) break; if (chl != (colorhist_list) 0) ++(chl->ch.value); else { if (++(*colorsP) > maxcolors) { ppm_freecolorhash(cht); return (colorhash_table) 0; } chl = (colorhist_list) malloc(sizeof(struct colorhist_list_item)); chl->ch.color = *pP; chl->ch.value = 1; chl->next = cht[hash]; cht[hash] = chl; } } return cht; } static int ppm_addtocolorhash(colorhash_table cht, const pixel * const colorP, const int value) { register int hash; register colorhist_list chl; chl = (colorhist_list) malloc(sizeof(struct colorhist_list_item)); hash = ppm_hashpixel(*colorP); chl->ch.color = *colorP; chl->ch.value = value; chl->next = cht[hash]; cht[hash] = chl; return 0; } static colorhist_vector ppm_colorhashtocolorhist(const colorhash_table cht, const int maxcolors) { colorhist_vector chv; colorhist_list chl; int i, j; /* Now collate the hash table into a simple colorhist array. */ chv = (colorhist_vector) malloc(maxcolors * sizeof(struct colorhist_item)); /* Loop through the hash table. */ j = 0; for (i = 0; i < HASH_SIZE; ++i) for (chl = cht[i]; chl != (colorhist_list) 0; chl = chl->next) { /* Add the new entry. */ chv[j] = chl->ch; ++j; } /* All done. */ return chv; } static colorhash_table ppm_colorhisttocolorhash(const colorhist_vector chv, const int colors) { colorhash_table cht; int i, hash; pixel color; colorhist_list chl; cht = ppm_alloccolorhash(); /* Initializes to NULLs */ for (i = 0; i < colors; ++i) { color = chv[i].color; hash = ppm_hashpixel(color); for (chl = cht[hash]; chl != (colorhist_list) 0; chl = chl->next) if (PPM_EQUAL(chl->ch.color, color)) { Error_Box("GIF: same color found twice"); // fprintf(drvui->fcns, "GIF: same color found twice - %ld %ld %ld", // PPM_GETR(color), PPM_GETG(color), PPM_GETB(color)); } chl = (colorhist_list) malloc(sizeof(struct colorhist_list_item)); chl->ch.color = color; chl->ch.value = i; chl->next = cht[hash]; cht[hash] = chl; } return cht; } static colorhist_vector ppm_computecolorhist(pixel ** const pixels, const int cols, const int rows, const int maxcolors, int *const colorsP) { colorhash_table cht; colorhist_vector chv; cht = ppm_computecolorhash(pixels, cols, rows, maxcolors, colorsP); if (cht == (colorhash_table) 0) return (colorhist_vector) 0; chv = ppm_colorhashtocolorhist(cht, maxcolors); ppm_freecolorhash(cht); return chv; } static int ppm_lookupcolor(const colorhash_table cht, const pixel * const colorP) { int hash; colorhist_list chl; hash = ppm_hashpixel(*colorP); for (chl = cht[hash]; chl != (colorhist_list) 0; chl = chl->next) if (PPM_EQUAL(chl->ch.color, *colorP)) return chl->ch.value; return -1; } static void ppm_freecolorhist(colorhist_vector chv) { free((char *) chv); } static int colorstobpp(int colors) { int bpp; if (colors <= 2) bpp = 1; else if (colors <= 4) bpp = 2; else if (colors <= 8) bpp = 3; else if (colors <= 16) bpp = 4; else if (colors <= 32) bpp = 5; else if (colors <= 64) bpp = 6; else if (colors <= 128) bpp = 7; else if (colors <= 256) bpp = 8; else { Error_Box("GIF: can't happen: too many colors"); bpp = 8; } return bpp; } static int sqr(int x) { return x * x; } static int closestcolor(pixel color) { int i, r, g, b, d, imin = 0, dmin; r = (int) PPM_GETR(color); g = (int) PPM_GETG(color); b = (int) PPM_GETB(color); dmin = 1000000; for (i = 0; i < static_nbcolors; i++) { d = sqr(r - static_red[i]) + sqr(g - static_green[i]) + sqr(b - static_blue[i]); if (d < dmin) { dmin = d; imin = i; } } ppm_addtocolorhash(static_cht, &color, static_permi[imin]); return imin; } static int GetPixel(int x, int y) { int color; color = ppm_lookupcolor(static_cht, &static_pixels[y][x]); if (color == -1) color = closestcolor(static_pixels[y][x]); else color = static_perm[color]; return color; } /* PPM quantization */ /* #define LARGE_NORM */ #define LARGE_LUM /* #define REP_CENTER_BOX */ /* #define REP_AVERAGE_COLORS */ #define REP_AVERAGE_PIXELS typedef struct box *box_vector; struct box { int ind; int colors; int sum; }; static int redcompare(const void *ch1, const void *ch2) { return (int) PPM_GETR(((colorhist_vector) ch1)->color) - (int) PPM_GETR(((colorhist_vector) ch2)->color); } static int greencompare(const void *ch1, const void *ch2) { return (int) PPM_GETG(((colorhist_vector) ch1)->color) - (int) PPM_GETG(((colorhist_vector) ch2)->color); } static int bluecompare(const void *ch1, const void *ch2) { return (int) PPM_GETB(((colorhist_vector) ch1)->color) - (int) PPM_GETB(((colorhist_vector) ch2)->color); } static int sumcompare(const void *b1, const void *b2) { return (((box_vector) b2)->sum - ((box_vector) b1)->sum); } /* * Here is the fun part, the median-cut colormap generator. This is based * on Paul Heckbert's paper "Color Image Quantization for Frame Buffer * Display", SIGGRAPH '82 Proceedings, page 297. */ static colorhist_vector mediancut(colorhist_vector chv, int colors, int sum, pixval maxval, int newcolors) { colorhist_vector colormap; box_vector bv; register int bi, i; int boxes; bv = (box_vector) malloc(sizeof(struct box) * newcolors); colormap = (colorhist_vector) malloc(sizeof(struct colorhist_item) * newcolors); if (bv == (box_vector) 0 || colormap == (colorhist_vector) 0) Error_Box("GIF: out of memory"); for (i = 0; i < newcolors; ++i) PPM_ASSIGN(colormap[i].color, 0, 0, 0); /* * Set up the initial box. */ bv[0].ind = 0; bv[0].colors = colors; bv[0].sum = sum; boxes = 1; /* * Main loop: split boxes until we have enough. */ while (boxes < newcolors) { register int indx, clrs; int sm; register int minr, maxr, ming, maxg, minb, maxb, v; int halfsum, lowersum; /* * Find the first splittable box. */ for (bi = 0; bi < boxes; ++bi) if (bv[bi].colors >= 2) break; if (bi == boxes) break; /* ran out of colors! */ indx = bv[bi].ind; clrs = bv[bi].colors; sm = bv[bi].sum; /* * Go through the box finding the minimum and maximum of each * component - the boundaries of the box. */ minr = maxr = PPM_GETR(chv[indx].color); ming = maxg = PPM_GETG(chv[indx].color); minb = maxb = PPM_GETB(chv[indx].color); for (i = 1; i < clrs; ++i) { v = PPM_GETR(chv[indx + i].color); if (v < minr) minr = v; if (v > maxr) maxr = v; v = PPM_GETG(chv[indx + i].color); if (v < ming) ming = v; if (v > maxg) maxg = v; v = PPM_GETB(chv[indx + i].color); if (v < minb) minb = v; if (v > maxb) maxb = v; } /* * Find the largest dimension, and sort by that component. I have * included two methods for determining the "largest" dimension; * first by simply comparing the range in RGB space, and second * by transforming into luminosities before the comparison. You * can switch which method is used by switching the commenting on * the LARGE_ defines at the beginning of this source file. */ #ifdef LARGE_NORM if (maxr - minr >= maxg - ming && maxr - minr >= maxb - minb) qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), redcompare); else if (maxg - ming >= maxb - minb) qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), greencompare); else qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), bluecompare); #endif #ifdef LARGE_LUM pixel p; float rl, gl, bl; PPM_ASSIGN(p, maxr - minr, 0, 0); rl = (float)PPM_LUMIN(p); PPM_ASSIGN(p, 0, maxg - ming, 0); gl = (float)PPM_LUMIN(p); PPM_ASSIGN(p, 0, 0, maxb - minb); bl = (float)PPM_LUMIN(p); if (rl >= gl && rl >= bl) qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), &redcompare); else if (gl >= bl) qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), &greencompare); else qsort((char *) &(chv[indx]), clrs, sizeof(struct colorhist_item), &bluecompare); #endif /* * Now find the median based on the counts, so that about half the * pixels (not colors, pixels) are in each subdivision. */ lowersum = chv[indx].value; halfsum = sm / 2; for (i = 1; i < clrs - 1; ++i) { if (lowersum >= halfsum) break; lowersum += chv[indx + i].value; } /* * Split the box, and sort to bring the biggest boxes to the top. */ bv[bi].colors = i; bv[bi].sum = lowersum; bv[boxes].ind = indx + i; bv[boxes].colors = clrs - i; bv[boxes].sum = sm - lowersum; ++boxes; qsort((char *) bv, boxes, sizeof(struct box), sumcompare); } /* * Ok, we've got enough boxes. Now choose a representative color for * each box. There are a number of possible ways to make this choice. * One would be to choose the center of the box; this ignores any structure * within the boxes. Another method would be to average all the colors in * the box - this is the method specified in Heckbert's paper. A third * method is to average all the pixels in the box. You can switch which * method is used by switching the commenting on the REP_ defines at * the beginning of this source file. */ for (bi = 0; bi < boxes; ++bi) { #ifdef REP_CENTER_BOX register int indx = bv[bi].ind; register int clrs = bv[bi].colors; register int minr, maxr, ming, maxg, minb, maxb, v; minr = maxr = PPM_GETR(chv[indx].color); ming = maxg = PPM_GETG(chv[indx].color); minb = maxb = PPM_GETB(chv[indx].color); for (i = 1; i < clrs; ++i) { v = PPM_GETR(chv[indx + i].color); minr = min(minr, v); maxr = max(maxr, v); v = PPM_GETG(chv[indx + i].color); ming = min(ming, v); maxg = max(maxg, v); v = PPM_GETB(chv[indx + i].color); minb = min(minb, v); maxb = max(maxb, v); } PPM_ASSIGN(colormap[bi].color, (minr + maxr) / 2, (ming + maxg) / 2, (minb + maxb) / 2); #endif #ifdef REP_AVERAGE_COLORS register int indx = bv[bi].ind; register int clrs = bv[bi].colors; register long r = 0, g = 0, b = 0; for (i = 0; i < clrs; ++i) { r += PPM_GETR(chv[indx + i].color); g += PPM_GETG(chv[indx + i].color); b += PPM_GETB(chv[indx + i].color); } r = r / clrs; g = g / clrs; b = b / clrs; PPM_ASSIGN(colormap[bi].color, r, g, b); #endif #ifdef REP_AVERAGE_PIXELS register int indx = bv[bi].ind; register int clrs = bv[bi].colors; register long r = 0, g = 0, b = 0, sum = 0; for (i = 0; i < clrs; ++i) { r += PPM_GETR(chv[indx + i].color) * chv[indx + i].value; g += PPM_GETG(chv[indx + i].color) * chv[indx + i].value; b += PPM_GETB(chv[indx + i].color) * chv[indx + i].value; sum += chv[indx + i].value; } r = r / sum; if (r > (long) maxval) r = maxval; /* avoid math errors */ g = g / sum; if (g > (long) maxval) g = maxval; b = b / sum; if (b > (long) maxval) b = maxval; PPM_ASSIGN(colormap[bi].color, r, g, b); #endif } /* * All done. */ free (bv); return colormap; } /* GIF compression routines */ #define BITS 12 #define HSIZE 5003 /* 80% occupancy */ #define TRUE 1 #define FALSE 0 typedef unsigned char char_type; typedef int (*ifunptr) (int, int); static int g_init_bits; static FILE *g_outfile; static int Width, Height; static int curx, cury; static long CountDown; static int Pass = 0; static int Interlace; #include #define ARGVAL() (*++(*argv) || (--argc && *++argv)) static int n_bits; /* number of bits/code */ static int maxbits = BITS; /* user settable max # bits/code */ static code_int maxcode; /* maximum code, given n_bits */ static code_int maxmaxcode = (code_int) 1 << BITS; /* should NEVER generate this code */ #define MAXCODE(n_bits) (((code_int) 1 << (n_bits)) - 1) static count_int htab[HSIZE]; static unsigned short codetab[HSIZE]; #define HashTabOf(i) htab[i] #define CodeTabOf(i) codetab[i] static code_int hsize = HSIZE; /* for dynamic table sizing */ /* * To save much memory, we overlay the table used by compress() with those * used by decompress(). The tab_prefix table is the same size and type * as the codetab. The tab_suffix table needs 2**BITS characters. We * get this from the beginning of htab. The output stack uses the rest * of htab, and contains characters. There is plenty of room for any * possible stack (stack used to be 8000 characters). */ #define tab_prefixof(i) CodeTabOf(i) #define tab_suffixof(i) ((char_type*)(htab))[i] #define de_stack ((char_type*)&tab_suffixof((code_int)1< 0) { fputc(a_count, g_outfile); fwrite(accum, 1, a_count, g_outfile); a_count = 0; } } /* * Add a character to the end of the current packet, and if it is 254 * characters, flush the packet to disk. */ static void char_out(int c) { accum[a_count++] = c; if (a_count >= 254) flush_char(); } /* * Bump the 'curx' and 'cury' to point to the next pixel */ static void BumpPixel() { /* * Bump the current X position */ ++curx; /* * If we are at the end of a scan line, set curx back to the beginning * If we are interlaced, bump the cury to the appropriate spot, * otherwise, just increment it. */ if (curx == Width) { curx = 0; if (!Interlace) ++cury; else { switch (Pass) { case 0: cury += 8; if (cury >= Height) { ++Pass; cury = 4; } break; case 1: cury += 8; if (cury >= Height) { ++Pass; cury = 2; } break; case 2: cury += 4; if (cury >= Height) { ++Pass; cury = 1; } break; case 3: cury += 2; break; } } } } /* * Return the next pixel from the image */ static int GIFNextPixel(ifunptr getpixel) { int r; if (CountDown == 0) return EOF; --CountDown; r = (*getpixel) (curx, cury); BumpPixel(); return r; } /* * Output the given code. * Inputs: * code: A n_bits-bit integer. If == -1, then EOF. This assumes * that n_bits =< (long)wordsize - 1. * Outputs: * Outputs code to the file. * Assumptions: * Chars are 8 bits long. * Algorithm: * Maintain a BITS character long buffer (so that 8 codes will * fit in it exactly). Use the VAX insv instruction to insert each * code in turn. When the buffer fills up empty it and start over. */ static unsigned long cur_accum = 0; static int cur_bits = 0; static unsigned long masks[] = { 0x0000, 0x0001, 0x0003, 0x0007, 0x000F, 0x001F, 0x003F, 0x007F, 0x00FF, 0x01FF, 0x03FF, 0x07FF, 0x0FFF, 0x1FFF, 0x3FFF, 0x7FFF, 0xFFFF }; static void output(code_int code) { cur_accum &= masks[cur_bits]; if (cur_bits > 0) cur_accum |= ((long) code << cur_bits); else cur_accum = code; cur_bits += n_bits; while (cur_bits >= 8) { char_out((unsigned int) (cur_accum & 0xff)); cur_accum >>= 8; cur_bits -= 8; } /* * If the next entry is going to be too big for the code size, * then increase it, if possible. */ if (free_ent > maxcode || clear_flg) { if (clear_flg) { maxcode = MAXCODE(n_bits = g_init_bits); clear_flg = 0; } else { ++n_bits; if (n_bits == maxbits) maxcode = maxmaxcode; else maxcode = MAXCODE(n_bits); } } if (code == EOFCode) { /* * At EOF, write the rest of the buffer. */ while (cur_bits > 0) { char_out((unsigned int) (cur_accum & 0xff)); cur_accum >>= 8; cur_bits -= 8; } flush_char(); fflush(g_outfile); if (ferror(g_outfile)) Error_Box("GIF: Error writing output file"); } } /* * compress * * Algorithm: use open addressing double hashing (no chaining) on the * prefix code / next character combination. We do a variant of Knuth's * algorithm D (vol. 3, sec. 6.4) along with G. Knott's relatively-prime * secondary probe. Here, the modular division first probe is gives way * to a faster exclusive-or manipulation. Also do block compression with * an adaptive reset, whereby the code table is cleared when the compression * ratio decreases, but after the table fills. The variable-length output * codes are re-sized at this point, and a special CLEAR code is generated * for the decompressor. Late addition: construct the table according to * file size for noticeable speed improvement on small files. Please direct * questions about this implementation to ames!jaw. */ static void cl_hash(register count_int hsize) { /* reset code table */ register count_int *htab_p = htab + hsize; register long i; register long m1 = -1; i = hsize - 16; do { /* might use Sys V memset(3) here */ *(htab_p - 16) = m1; *(htab_p - 15) = m1; *(htab_p - 14) = m1; *(htab_p - 13) = m1; *(htab_p - 12) = m1; *(htab_p - 11) = m1; *(htab_p - 10) = m1; *(htab_p - 9) = m1; *(htab_p - 8) = m1; *(htab_p - 7) = m1; *(htab_p - 6) = m1; *(htab_p - 5) = m1; *(htab_p - 4) = m1; *(htab_p - 3) = m1; *(htab_p - 2) = m1; *(htab_p - 1) = m1; htab_p -= 16; } while ((i -= 16) >= 0); for (i += 16; i > 0; --i) *--htab_p = m1; } /* * Clear out the hash table */ static void cl_block() { /* table clear for block compress */ cl_hash((count_int) hsize); free_ent = ClearCode + 2; clear_flg = 1; output((code_int) ClearCode); } static void compress(int init_bits, FILE * outfile, ifunptr ReadValue) { register long fcode; register code_int i /* = 0 */ ; register int c; register code_int ent; register code_int disp; register code_int hsize_reg; register int hshift; /* * Set up the globals: g_init_bits - initial number of bits * g_outfile - pointer to output file */ g_init_bits = init_bits; g_outfile = outfile; /* * Set up the necessary values */ out_count = 0; clear_flg = 0; in_count = 1; maxcode = MAXCODE(n_bits = g_init_bits); ClearCode = (1 << (init_bits - 1)); EOFCode = ClearCode + 1; free_ent = ClearCode + 2; char_init(); ent = GIFNextPixel(ReadValue); hshift = 0; for (fcode = (long) hsize; fcode < 65536L; fcode *= 2L) ++hshift; hshift = 8 - hshift; /* set hash code range bound */ hsize_reg = hsize; cl_hash((count_int) hsize_reg); /* clear hash table */ output((code_int) ClearCode); while ((c = GIFNextPixel(ReadValue)) != EOF) { ++in_count; fcode = (long) (((long) c << maxbits) + ent); i = (((code_int) c << hshift) ^ ent); /* xor hashing */ if (HashTabOf(i) == fcode) { ent = CodeTabOf(i); continue; } else if ((long) HashTabOf(i) < 0) /* empty slot */ goto nomatch; disp = hsize_reg - i; /* secondary hash (after G. Knott) */ if (i == 0) disp = 1; probe: if ((i -= disp) < 0) i += hsize_reg; if (HashTabOf(i) == fcode) { ent = CodeTabOf(i); continue; } if ((long) HashTabOf(i) > 0) goto probe; nomatch: output((code_int) ent); ++out_count; ent = c; if (free_ent < maxmaxcode) { CodeTabOf(i) = free_ent++; /* code -> hashtable */ HashTabOf(i) = fcode; } else cl_block(); } /* * Put out the final code. */ output((code_int) ent); ++out_count; output((code_int) EOFCode); } /* * Write out a word to the GIF file */ static void Putword(int w, FILE * fp) { fputc(w & 0xff, fp); fputc((w / 256) & 0xff, fp); } static void GIFEncode(FILE * fp, int GWidth, int GHeight, int GInterlace, int Background, int Transparent, int BitsPerPixel, int Red[], int Green[], int Blue[], ifunptr GetPixel) { int B; int RWidth, RHeight; int LeftOfs, TopOfs; int Resolution; int ColorMapSize; int InitCodeSize; int i; /* reset stuff for output */ cur_accum = 0; cur_bits = 0; free_ent = 0; Interlace = GInterlace; ColorMapSize = 1 << BitsPerPixel; RWidth = Width = GWidth; RHeight = Height = GHeight; LeftOfs = TopOfs = 0; Resolution = BitsPerPixel; /* * Calculate number of bits we are expecting */ CountDown = (long) Width *(long) Height; /* * Indicate which pass we are on (if interlace) */ Pass = 0; /* * The initial code size */ if (BitsPerPixel <= 1) InitCodeSize = 2; else InitCodeSize = BitsPerPixel; /* * Set up the current x and y position */ curx = cury = 0; /* * Write the Magic header */ fwrite(Transparent < 0 ? "GIF87a" : "GIF89a", 1, 6, fp); /* * Write out the screen width and height */ Putword(RWidth, fp); Putword(RHeight, fp); /* * Indicate that there is a global colour map */ B = 0x80; /* Yes, there is a color map */ /* * OR in the resolution */ B |= (Resolution - 1) << 5; /* * OR in the Bits per Pixel */ B |= (BitsPerPixel - 1); /* * Write it out */ fputc(B, fp); /* * Write out the Background colour */ fputc(Background, fp); /* * Byte of 0's (future expansion) */ fputc(0, fp); /* * Write out the Global Colour Map */ for (i = 0; i < ColorMapSize; ++i) { fputc(Red[i], fp); fputc(Green[i], fp); fputc(Blue[i], fp); } /* * Write out extension for transparent colour index, if necessary. */ if (Transparent >= 0) { fputc('!', fp); fputc(0xf9, fp); fputc(4, fp); fputc(1, fp); fputc(0, fp); fputc(0, fp); fputc(Transparent, fp); fputc(0, fp); } /* * Write an Image separator */ fputc(',', fp); /* * Write the Image header */ Putword(LeftOfs, fp); Putword(TopOfs, fp); Putword(Width, fp); Putword(Height, fp); /* * Write out whether or not the image is interlaced */ if (Interlace) fputc(0x40, fp); else fputc(0x00, fp); /* * Write out the initial code size */ fputc(InitCodeSize, fp); /* * Go and actually compress the data */ compress(InitCodeSize + 1, fp, GetPixel); /* * Write out a Zero-length packet (to end the series) */ fputc(0, fp); /* * Write the GIF file terminator */ fputc(';', fp); } /* gl2gif public routine */ void dump_gif(void) { extern int volatile w_width, w_height; FILE *outfile; char file[256]; strcpy(file, drvui->Cur_Root); strcat(file, ".gif"); outfile = fopen(file, "wb"); PixelBuffer *buffer = new PixelBuffer(w_width, w_height, GL_RGB, GL_UNSIGNED_BYTE); buffer->fill(0); create_gif(outfile, buffer, 1, 0, 0, 0, 255, 255, 255); delete buffer; } #define FS_SCALE 1024 #define MAXCOL2 32767 void create_gif(FILE * outfile, PixelBuffer * buffer, int dither, int sort, int interlace, int transparency, int bg_r, int bg_g, int bg_b) { int i, j, k, transparent, rows, cols; pixel transcolor; colorhist_vector chv, colormap; int BitsPerPixel, usehash; pixval maxval = MAXCOL2, newmaxval; colorhash_table cht; register pixel *pP; register int col, row, limitcol, ind; int newcolors = 256; long *thisrerr = NULL, *nextrerr = NULL, *thisgerr = NULL, *nextgerr = NULL; long *thisberr = NULL, *nextberr = NULL, *temperr = NULL; register long sr = 0, sg = 0, sb = 0, err = 0; int fs_direction = 0; int width = buffer->getWidth(); int height = buffer->getHeight(); int numcomp = buffer->getNumComp(); char message[200]; if (numcomp != 3) { Error_Box("GIF only implemented for GL_RGB"); return; } static_pixels = (pixel **) malloc(height * sizeof(pixel *)); for (i = 0; i < height; i++) static_pixels[i] = (pixel *) malloc(3 * width * sizeof(pixel)); unsigned char *pixels = (unsigned char *) buffer->getPixels(); for (i = 0; i < height; i++) for (j = 0; j < width; j++) PPM_ASSIGN(static_pixels[height - 1 - i][j], pixels[i * width * 3 + j * 3], pixels[i * width * 3 + j * 3 + 1], pixels[i * width * 3 + j * 3 + 2]); /* Try to compute color histogram */ chv = ppm_computecolorhist(static_pixels, width, height, MAX_GIFCOLORS, &static_nbcolors); /* Fuck, there are more than 256 colors in the picture: we need to quantize */ if (chv == (colorhist_vector) 0) { // fprintf(drvui->fcns, "GIF: too many colors in image"); rows = height; cols = width; while (1) { // fprintf(drvui->fcns, "GIF: making histogram..."); chv = ppm_computecolorhist(static_pixels, width, height, MAXCOL2, &static_nbcolors); if (chv != (colorhist_vector) 0) break; // fprintf(stderr, "GIF: still too many colors!"); newmaxval = maxval / 2; // fprintf(drvui->fcns, // "GIF: scaling colors from maxval=%d to maxval=%d to improve clustering...", // maxval, newmaxval); for (row = 0; row < rows; ++row) for (col = 0, pP = static_pixels[row]; col < cols; ++col, ++pP) PPM_DEPTH(*pP, *pP, maxval, newmaxval); maxval = newmaxval; } // fprintf(drvui->fcns, "GIF: %d colors found", static_nbcolors); // fprintf(drvui->fcns, "GIF: choosing %d colors...", newcolors); colormap = mediancut(chv, static_nbcolors, rows * cols, maxval, newcolors); cht = ppm_alloccolorhash(); ppm_freecolorhist(chv); /* map the colors in the image to their closest match in the new colormap */ // fprintf(stderr, "GIF: mapping image to new colors..."); usehash = 1; if (dither) { // fprintf(stderr, "GIF: Floyd-Steinberg dithering is selected..."); /* Initialize Floyd-Steinberg error vectors. */ thisrerr = (long *) malloc((cols + 2) * sizeof(long)); nextrerr = (long *) malloc((cols + 2) * sizeof(long)); thisgerr = (long *) malloc((cols + 2) * sizeof(long)); nextgerr = (long *) malloc((cols + 2) * sizeof(long)); thisberr = (long *) malloc((cols + 2) * sizeof(long)); nextberr = (long *) malloc((cols + 2) * sizeof(long)); /* srand( (int) ( time( 0 ) ^ getpid( ) ) ); */ for (col = 0; col < cols + 2; ++col) { thisrerr[col] = rand() % (FS_SCALE * 2) - FS_SCALE; thisgerr[col] = rand() % (FS_SCALE * 2) - FS_SCALE; thisberr[col] = rand() % (FS_SCALE * 2) - FS_SCALE; /* (random errors in [-1 .. 1]) */ } fs_direction = 1; } for (row = 0; row < rows; ++row) { if (dither) for (col = 0; col < cols + 2; ++col) nextrerr[col] = nextgerr[col] = nextberr[col] = 0; if ((!dither) || fs_direction) { col = 0; limitcol = cols; pP = static_pixels[row]; } else { col = cols - 1; limitcol = -1; pP = &(static_pixels[row][col]); } do { if (dither) { /* Use Floyd-Steinberg errors to adjust actual color. */ sr = PPM_GETR(*pP) + thisrerr[col + 1] / FS_SCALE; sg = PPM_GETG(*pP) + thisgerr[col + 1] / FS_SCALE; sb = PPM_GETB(*pP) + thisberr[col + 1] / FS_SCALE; if (sr < 0) sr = 0; else if (sr > (long) maxval) sr = maxval; if (sg < 0) sg = 0; else if (sg > (long) maxval) sg = maxval; if (sb < 0) sb = 0; else if (sb > (long) maxval) sb = maxval; PPM_ASSIGN(*pP, sr, sg, sb); } /* Check hash table to see if we have already matched this color. */ ind = ppm_lookupcolor(cht, pP); if (ind == -1) { /* No; search colormap for closest match. */ register int i, r1, g1, b1, r2, g2, b2; register long dist, newdist; r1 = PPM_GETR(*pP); g1 = PPM_GETG(*pP); b1 = PPM_GETB(*pP); dist = 2000000000; for (i = 0; i < newcolors; ++i) { r2 = PPM_GETR(colormap[i].color); g2 = PPM_GETG(colormap[i].color); b2 = PPM_GETB(colormap[i].color); newdist = (r1 - r2) * (r1 - r2) + (g1 - g2) * (g1 - g2) + (b1 - b2) * (b1 - b2); if (newdist < dist) { ind = i; dist = newdist; } } if (usehash) { if (ppm_addtocolorhash(cht, pP, ind) < 0) { Error_Box("GIF: Out of memory adding to hash table"); usehash = 0; } } } if (dither) { /* Propagate Floyd-Steinberg error terms. */ if (fs_direction) { err = (sr - (long) PPM_GETR(colormap[ind].color)) * FS_SCALE; thisrerr[col + 2] += (err * 7) / 16; nextrerr[col] += (err * 3) / 16; nextrerr[col + 1] += (err * 5) / 16; nextrerr[col + 2] += (err) / 16; err = (sg - (long) PPM_GETG(colormap[ind].color)) * FS_SCALE; thisgerr[col + 2] += (err * 7) / 16; nextgerr[col] += (err * 3) / 16; nextgerr[col + 1] += (err * 5) / 16; nextgerr[col + 2] += (err) / 16; err = (sb - (long) PPM_GETB(colormap[ind].color)) * FS_SCALE; thisberr[col + 2] += (err * 7) / 16; nextberr[col] += (err * 3) / 16; nextberr[col + 1] += (err * 5) / 16; nextberr[col + 2] += (err) / 16; } else { err = (sr - (long) PPM_GETR(colormap[ind].color)) * FS_SCALE; thisrerr[col] += (err * 7) / 16; nextrerr[col + 2] += (err * 3) / 16; nextrerr[col + 1] += (err * 5) / 16; nextrerr[col] += (err) / 16; err = (sg - (long) PPM_GETG(colormap[ind].color)) * FS_SCALE; thisgerr[col] += (err * 7) / 16; nextgerr[col + 2] += (err * 3) / 16; nextgerr[col + 1] += (err * 5) / 16; nextgerr[col] += (err) / 16; err = (sb - (long) PPM_GETB(colormap[ind].color)) * FS_SCALE; thisberr[col] += (err * 7) / 16; nextberr[col + 2] += (err * 3) / 16; nextberr[col + 1] += (err * 5) / 16; nextberr[col] += (err) / 16; } } *pP = colormap[ind].color; if ((!dither) || fs_direction) { ++col; ++pP; } else { --col; --pP; } } while (col != limitcol); if (dither) { temperr = thisrerr; thisrerr = nextrerr; nextrerr = temperr; temperr = thisgerr; thisgerr = nextgerr; nextgerr = temperr; temperr = thisberr; thisberr = nextberr; nextberr = temperr; fs_direction = !fs_direction; } } if (cht) ppm_freecolorhash(cht); if (dither) { free(thisrerr); free(nextrerr); free(thisgerr); free(nextgerr); free(thisberr); free(nextberr); } chv = ppm_computecolorhist(static_pixels, width, height, MAX_GIFCOLORS, &static_nbcolors); } /* We now have a colormap of maximum 256 colors */ for (i = 0; i < static_nbcolors; ++i) { static_red[i] = PPM_GETR(chv[i].color); static_green[i] = PPM_GETG(chv[i].color); static_blue[i] = PPM_GETB(chv[i].color); } /* Sort the colormap */ for (i = 0; i < static_nbcolors; i++) static_permi[i] = i; if (sort) { // fprintf(stderr, "GIF: sorting colormap"); for (i = 0; i < static_nbcolors; i++) for (j = i + 1; j < static_nbcolors; j++) if (((static_red[i] * MAX_GIFCOLORS) + static_green[i]) * MAX_GIFCOLORS + static_blue[i] > ((static_red[j] * MAX_GIFCOLORS) + static_green[j]) * MAX_GIFCOLORS + static_blue[j]) { k = static_permi[i]; static_permi[i] = static_permi[j]; static_permi[j] = k; k = static_red[i]; static_red[i] = static_red[j]; static_red[j] = k; k = static_green[i]; static_green[i] = static_green[j]; static_green[j] = k; k = static_blue[i]; static_blue[i] = static_blue[j]; static_blue[j] = k; } } for (i = 0; i < static_nbcolors; i++) static_perm[static_permi[i]] = i; BitsPerPixel = colorstobpp(static_nbcolors); /* And make a hash table for fast lookup. */ static_cht = ppm_colorhisttocolorhash(chv, static_nbcolors); ppm_freecolorhist(chv); /* figure out the transparent colour index */ if (transparency) { PPM_ASSIGN(transcolor, bg_r, bg_g, bg_b); transparent = ppm_lookupcolor(static_cht, &transcolor); if (transparent == -1) transparent = closestcolor(transcolor); else transparent = static_perm[transparent]; } else transparent = -1; /* All set, let's do it. */ GIFEncode(outfile, width, height, interlace, 0, transparent, BitsPerPixel, static_red, static_green, static_blue, GetPixel); fclose(outfile); // fprintf(drvui->fcns,"Wrote %dx%d GIF image with %d colors\n",width,height,static_nbcolors); sprintf(message,"Wrote %dx%d GIF image with %d colors\n",width,height,static_nbcolors); // Error_Box(message); for (i = 0; i < height; i++) free(static_pixels[i]); free(static_pixels); } DRAWxtl/source/DRAWxtl55/gl2gif.h0000644000076400001440000000312111237430327016021 0ustar fingerusers// Gmsh - Copyright (C) 1997-2009 C. Geuzaine, J.-F. Remacle // // See the LICENSE.txt file for license information. Please report all // bugs and problems to . #ifndef _GL2GIF_H_ #define _GL2GIF_H_ #include #include "PixelBuffer.h" #define MAX_GIFCOLORS 256 /* New types */ typedef unsigned int pixval; typedef unsigned long pixel; typedef int code_int; typedef long int count_int; /* PPM handling */ #define PPM_GETR(p) (((p) & 0x3ff00000) >> 20) #define PPM_GETG(p) (((p) & 0xffc00) >> 10) #define PPM_GETB(p) ((p) & 0x3ff) #define PPM_EQUAL(p,q) ((p) == (q)) #define PPM_ASSIGN(p,red,grn,blu) \ (p) = ((pixel) (red) << 20) | ((pixel) (grn) << 10) | (pixel) (blu) #define PPM_LUMIN(p) ( 0.299 * PPM_GETR(p) + 0.587 * PPM_GETG(p) + 0.114 * PPM_GETB(p) ) #define PPM_DEPTH(newp,p,oldmaxval,newmaxval) \ PPM_ASSIGN( (newp), \ ( (int) PPM_GETR(p) * (newmaxval) + (oldmaxval) / 2 ) / (oldmaxval), \ ( (int) PPM_GETG(p) * (newmaxval) + (oldmaxval) / 2 ) / (oldmaxval), \ ( (int) PPM_GETB(p) * (newmaxval) + (oldmaxval) / 2 ) / (oldmaxval) ) /* Color histogram stuff */ typedef struct colorhist_item *colorhist_vector; struct colorhist_item { pixel color; int value; }; typedef struct colorhist_list_item *colorhist_list; struct colorhist_list_item { struct colorhist_item ch; colorhist_list next; }; /* Color hash table stuff */ typedef colorhist_list *colorhash_table; /* Public function */ void create_gif(FILE * outfile, PixelBuffer * buffer, int dither, int sort, int interlace, int transparency, int r, int g, int b); #endif DRAWxtl/source/DRAWxtl55/gl2ps.cxx0000644000076400001440000052447511466645151016304 0ustar fingerusers/* $Id: gl2ps.cxx 1079 2010-11-10 23:03:23Z martin $ */ /* * GL2PS, an OpenGL to PostScript Printing Library * Copyright (C) 1999-2009 C. Geuzaine * * This program is free software; you can redistribute it and/or * modify it under the terms of either: * * a) the GNU Library General Public License as published by the Free * Software Foundation, either version 2 of the License, or (at your * option) any later version; or * * b) the GL2PS License as published by Christophe Geuzaine, either * version 2 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 either * the GNU Library General Public License or the GL2PS License for * more details. * * You should have received a copy of the GNU Library General Public * License along with this library in the file named "COPYING.LGPL"; * if not, write to the Free Software Foundation, Inc., 675 Mass Ave, * Cambridge, MA 02139, USA. * * You should have received a copy of the GL2PS License with this * library in the file named "COPYING.GL2PS"; if not, I will be glad * to provide one. * * Contributors: * Michael Sweet * Marc Ume * Jean-Francois Remacle * Bart Kaptein * Quy Nguyen-Dai * Sam Buss * Shane Hill * Romain Boman * Rouben Rostamian * Diego Santa Cruz * Shahzad Muzaffar * Lassi Tuura * Guy Barrand * Prabhu Ramachandran * Micha Bieber * Olivier Couet * Shai Ayal * Fabian Wenzel * Ian D. Gay * Cosmin Truta * Baiju Devani * Alexander Danilov * * For the latest info about gl2ps, see http://www.geuz.org/gl2ps/. * Please report all bugs and problems to . */ #include "gl2ps.h" #include #include #include #include #include #include #if defined(GL2PS_HAVE_ZLIB) #include #endif #if defined(GL2PS_HAVE_LIBPNG) #include #endif extern void Progress_Window (int, const char *, float); /********************************************************************* * * Private definitions, data structures and prototypes * *********************************************************************/ /* Magic numbers (assuming that the order of magnitude of window coordinates is 10^3) #define GL2PS_EPSILON 5.0e-3F #define GL2PS_ZSCALE 1000.0F #define GL2PS_ZOFFSET 5.0e-2F #define GL2PS_ZOFFSET_LARGE 20.0F #define GL2PS_ZERO(arg) (fabs(arg) < 1.e-20) */ #define GL2PS_EPSILON 5.0e-2F #define GL2PS_ZSCALE 4.0F #define GL2PS_ZOFFSET 5.0e-1F #define GL2PS_ZOFFSET_LARGE 2.0F #define GL2PS_ZERO(arg) (fabs(arg) < 1.e-20) /* Primitive types */ #define GL2PS_NO_TYPE -1 #define GL2PS_TEXT 1 #define GL2PS_POINT 2 #define GL2PS_LINE 3 #define GL2PS_QUADRANGLE 4 #define GL2PS_TRIANGLE 5 #define GL2PS_PIXMAP 6 #define GL2PS_IMAGEMAP 7 #define GL2PS_IMAGEMAP_WRITTEN 8 #define GL2PS_IMAGEMAP_VISIBLE 9 #define GL2PS_SPECIAL 10 /* BSP tree primitive comparison */ #define GL2PS_COINCIDENT 1 #define GL2PS_IN_FRONT_OF 2 #define GL2PS_IN_BACK_OF 3 #define GL2PS_SPANNING 4 /* 2D BSP tree primitive comparison */ #define GL2PS_POINT_COINCIDENT 0 #define GL2PS_POINT_INFRONT 1 #define GL2PS_POINT_BACK 2 /* Internal feedback buffer pass-through tokens */ #define GL2PS_BEGIN_OFFSET_TOKEN 1 #define GL2PS_END_OFFSET_TOKEN 2 #define GL2PS_BEGIN_BOUNDARY_TOKEN 3 #define GL2PS_END_BOUNDARY_TOKEN 4 #define GL2PS_BEGIN_STIPPLE_TOKEN 5 #define GL2PS_END_STIPPLE_TOKEN 6 #define GL2PS_POINT_SIZE_TOKEN 7 #define GL2PS_LINE_WIDTH_TOKEN 8 #define GL2PS_BEGIN_BLEND_TOKEN 9 #define GL2PS_END_BLEND_TOKEN 10 #define GL2PS_SRC_BLEND_TOKEN 11 #define GL2PS_DST_BLEND_TOKEN 12 #define GL2PS_IMAGEMAP_TOKEN 13 #define GL2PS_DRAW_PIXELS_TOKEN 14 #define GL2PS_TEXT_TOKEN 15 typedef enum { T_UNDEFINED = -1, T_CONST_COLOR = 1, T_VAR_COLOR = 1 << 1, T_ALPHA_1 = 1 << 2, T_ALPHA_LESS_1 = 1 << 3, T_VAR_ALPHA = 1 << 4 } GL2PS_TRIANGLE_PROPERTY; typedef GLfloat GL2PSxyz[3]; typedef GLfloat GL2PSplane[4]; typedef struct _GL2PSbsptree2d GL2PSbsptree2d; struct _GL2PSbsptree2d { GL2PSplane plane; GL2PSbsptree2d *front, *back; }; typedef struct { GLint nmax, size, incr, n; char *array; } GL2PSlist; typedef struct _GL2PSbsptree GL2PSbsptree; struct _GL2PSbsptree { GL2PSplane plane; GL2PSlist *primitives; GL2PSbsptree *front, *back; }; typedef struct { GL2PSxyz xyz; GL2PSrgba rgba; } GL2PSvertex; typedef struct { GL2PSvertex vertex[3]; int prop; } GL2PStriangle; typedef struct { GLshort fontsize; char *str, *fontname; /* Note: for a 'special' string, 'alignment' holds the format (PostScript, PDF, etc.) of the special string */ GLint alignment; GLfloat angle; } GL2PSstring; typedef struct { GLsizei width, height; /* Note: for an imagemap, 'type' indicates if it has already been written to the file or not, and 'format' indicates if it is visible or not */ GLenum format, type; GLfloat *pixels; } GL2PSimage; typedef struct _GL2PSimagemap GL2PSimagemap; struct _GL2PSimagemap { GL2PSimage *image; GL2PSimagemap *next; }; typedef struct { GLshort type, numverts; GLushort pattern; char boundary, offset, culled; GLint factor; GLfloat width; GL2PSvertex *verts; union { GL2PSstring *text; GL2PSimage *image; } data; } GL2PSprimitive; typedef struct { #if defined(GL2PS_HAVE_ZLIB) Bytef *dest, *src, *start; uLongf destLen, srcLen; #else int dummy; #endif } GL2PScompress; typedef struct { GL2PSlist *ptrlist; int gsno, fontno, imno, shno, maskshno, trgroupno; int gsobjno, fontobjno, imobjno, shobjno, maskshobjno, trgroupobjno; } GL2PSpdfgroup; typedef struct { /* General */ GLint format, sort, options, colorsize, colormode, buffersize; char *title, *producer, *filename; GLboolean boundary, blending; GLfloat *feedback, offset[2], lastlinewidth; GLint viewport[4], blendfunc[2], lastfactor; GL2PSrgba *colormap, lastrgba, threshold, bgcolor; GLushort lastpattern; GL2PSvertex lastvertex; GL2PSlist *primitives, *auxprimitives; FILE *stream; GL2PScompress *compress; GLboolean header; /* BSP-specific */ GLint maxbestroot; /* Occlusion culling-specific */ GLboolean zerosurfacearea; GL2PSbsptree2d *imagetree; GL2PSprimitive *primitivetoadd; /* PDF-specific */ int streamlength; GL2PSlist *pdfprimlist, *pdfgrouplist; int *xreflist; int objects_stack; /* available objects */ int extgs_stack; /* graphics state object number */ int font_stack; /* font object number */ int im_stack; /* image object number */ int trgroupobjects_stack; /* xobject numbers */ int shader_stack; /* shader object numbers */ int mshader_stack; /* mask shader object numbers */ /* for image map list */ GL2PSimagemap *imagemap_head; GL2PSimagemap *imagemap_tail; } GL2PScontext; typedef struct { void (*printHeader) (void); void (*printFooter) (void); void (*beginViewport) (GLint viewport[4]); GLint (*endViewport) (void); void (*printPrimitive) (void *data); void (*printFinalPrimitive) (void); const char *file_extension; const char *description; } GL2PSbackend; /* The gl2ps context. gl2ps is not thread safe (we should create a local GL2PScontext during gl2psBeginPage) */ static GL2PScontext *gl2ps = NULL; /* Need to forward-declare this one */ static GLint gl2psPrintPrimitives (void); /********************************************************************* * * Utility routines * *********************************************************************/ static void gl2psMsg (GLint level, const char *fmt, ...) { va_list args; if (!(gl2ps->options & GL2PS_SILENT)) { switch (level) { case GL2PS_INFO: fprintf (stderr, "GL2PS info: "); break; case GL2PS_WARNING: fprintf (stderr, "GL2PS warning: "); break; case GL2PS_ERROR: fprintf (stderr, "GL2PS error: "); break; } va_start (args, fmt); vfprintf (stderr, fmt, args); va_end (args); fprintf (stderr, "\n"); } /* if(level == GL2PS_ERROR) exit(1); */ } static void * gl2psMalloc (size_t size) { void *ptr; if (!size) return (NULL); ptr = malloc (size); if (!ptr) { gl2psMsg (GL2PS_ERROR, "Couldn't allocate requested memory"); exit (1); } return (ptr); } static void * gl2psRealloc (void *ptr, size_t size) { if (!size) return (NULL); ptr = realloc (ptr, size); if (!ptr) { gl2psMsg (GL2PS_ERROR, "Couldn't reallocate requested memory"); exit (1); } return (ptr); } static void gl2psFree (void *ptr) { if (!ptr) return; free (ptr); } static size_t gl2psWriteBigEndian (unsigned long data, size_t bytes) { size_t i; size_t size = sizeof (unsigned long); for (i = 1; i <= bytes; ++i) { fputc (0xff & (data >> (size - i) * 8), gl2ps->stream); } return bytes; } /* zlib compression helper routines */ #if defined(GL2PS_HAVE_ZLIB) static void gl2psSetupCompress (void) { gl2ps->compress = (GL2PScompress *) gl2psMalloc (sizeof (GL2PScompress)); gl2ps->compress->src = NULL; gl2ps->compress->start = NULL; gl2ps->compress->dest = NULL; gl2ps->compress->srcLen = 0; gl2ps->compress->destLen = 0; } static void gl2psFreeCompress (void) { if (!gl2ps->compress) return; gl2psFree (gl2ps->compress->start); gl2psFree (gl2ps->compress->dest); gl2ps->compress->src = NULL; gl2ps->compress->start = NULL; gl2ps->compress->dest = NULL; gl2ps->compress->srcLen = 0; gl2ps->compress->destLen = 0; } static int gl2psAllocCompress (unsigned int srcsize) { gl2psFreeCompress (); if (!gl2ps->compress || !srcsize) return GL2PS_ERROR; gl2ps->compress->srcLen = srcsize; gl2ps->compress->destLen = (int) ceil (1.001 * gl2ps->compress->srcLen + 12); gl2ps->compress->src = (Bytef *) gl2psMalloc (gl2ps->compress->srcLen); gl2ps->compress->start = gl2ps->compress->src; gl2ps->compress->dest = (Bytef *) gl2psMalloc (gl2ps->compress->destLen); return GL2PS_SUCCESS; } static void * gl2psReallocCompress (unsigned int srcsize) { if (!gl2ps->compress || !srcsize) return NULL; if (srcsize < gl2ps->compress->srcLen) return gl2ps->compress->start; gl2ps->compress->srcLen = srcsize; gl2ps->compress->destLen = (int) ceil (1.001 * gl2ps->compress->srcLen + 12); gl2ps->compress->src = (Bytef *) gl2psRealloc (gl2ps->compress->src, gl2ps->compress->srcLen); gl2ps->compress->start = gl2ps->compress->src; gl2ps->compress->dest = (Bytef *) gl2psRealloc (gl2ps->compress->dest, gl2ps->compress->destLen); return gl2ps->compress->start; } static size_t gl2psWriteBigEndianCompress (unsigned long data, size_t bytes) { size_t i; size_t size = sizeof (unsigned long); for (i = 1; i <= bytes; ++i) { *gl2ps->compress->src = (Bytef) (0xff & (data >> (size - i) * 8)); ++gl2ps->compress->src; } return bytes; } static int gl2psDeflate (void) { /* For compatibility with older zlib versions, we use compress(...) instead of compress2(..., Z_BEST_COMPRESSION) */ return compress (gl2ps->compress->dest, &gl2ps->compress->destLen, gl2ps->compress->start, gl2ps->compress->srcLen); } #endif static int gl2psPrintf (const char *fmt, ...) { int ret; va_list args; #if defined(GL2PS_HAVE_ZLIB) unsigned int oldsize = 0; static char buf[1000]; if (gl2ps->options & GL2PS_COMPRESS) { va_start (args, fmt); ret = vsprintf (buf, fmt, args); va_end (args); oldsize = gl2ps->compress->srcLen; gl2ps->compress->start = (Bytef *) gl2psReallocCompress (oldsize + ret); memcpy (gl2ps->compress->start + oldsize, buf, ret); ret = 0; } else { #endif va_start (args, fmt); ret = vfprintf (gl2ps->stream, fmt, args); va_end (args); #if defined(GL2PS_HAVE_ZLIB) } #endif return ret; } static void gl2psPrintGzipHeader (void) { #if defined(GL2PS_HAVE_ZLIB) char tmp[10] = { '\x1f', '\x8b', /* magic numbers: 0x1f, 0x8b */ 8, /* compression method: Z_DEFLATED */ 0, /* flags */ 0, 0, 0, 0, /* time */ 2, /* extra flags: max compression */ '\x03' }; /* OS code: 0x03 (Unix) */ if (gl2ps->options & GL2PS_COMPRESS) { gl2psSetupCompress (); /* add the gzip file header */ fwrite (tmp, 10, 1, gl2ps->stream); } #endif } static void gl2psPrintGzipFooter (void) { #if defined(GL2PS_HAVE_ZLIB) int n; uLong crc, len; char tmp[8]; if (gl2ps->options & GL2PS_COMPRESS) { if (Z_OK != gl2psDeflate ()) { gl2psMsg (GL2PS_ERROR, "Zlib deflate error"); } else { /* determine the length of the header in the zlib stream */ n = 2; /* CMF+FLG */ if (gl2ps->compress->dest[1] & (1 << 5)) { n += 4; /* DICTID */ } /* write the data, without the zlib header and footer */ fwrite (gl2ps->compress->dest + n, gl2ps->compress->destLen - (n + 4), 1, gl2ps->stream); /* add the gzip file footer */ crc = crc32 (0L, gl2ps->compress->start, gl2ps->compress->srcLen); for (n = 0; n < 4; ++n) { tmp[n] = (char) (crc & 0xff); crc >>= 8; } len = gl2ps->compress->srcLen; for (n = 4; n < 8; ++n) { tmp[n] = (char) (len & 0xff); len >>= 8; } fwrite (tmp, 8, 1, gl2ps->stream); } gl2psFreeCompress (); gl2psFree (gl2ps->compress); gl2ps->compress = NULL; } #endif } /* The list handling routines */ static void gl2psListRealloc (GL2PSlist * list, GLint n) { if (!list) { gl2psMsg (GL2PS_ERROR, "Cannot reallocate NULL list"); return; } if (n <= 0) return; if (!list->array) { list->nmax = n; list->array = (char *) gl2psMalloc (list->nmax * list->size); } else { if (n > list->nmax) { list->nmax = ((n - 1) / list->incr + 1) * list->incr; list->array = (char *) gl2psRealloc (list->array, list->nmax * list->size); } } } static GL2PSlist * gl2psListCreate (GLint n, GLint incr, GLint size) { GL2PSlist *list; if (n < 0) n = 0; if (incr <= 0) incr = 1; list = (GL2PSlist *) gl2psMalloc (sizeof (GL2PSlist)); list->nmax = 0; list->incr = incr; list->size = size; list->n = 0; list->array = NULL; gl2psListRealloc (list, n); return (list); } static void gl2psListReset (GL2PSlist * list) { if (!list) return; list->n = 0; } static void gl2psListDelete (GL2PSlist * list) { if (!list) return; gl2psFree (list->array); gl2psFree (list); } static void gl2psListAdd (GL2PSlist * list, void *data) { if (!list) { gl2psMsg (GL2PS_ERROR, "Cannot add into unallocated list"); return; } list->n++; gl2psListRealloc (list, list->n); memcpy (&list->array[(list->n - 1) * list->size], data, list->size); } static int gl2psListNbr (GL2PSlist * list) { if (!list) return 0; return (list->n); } static void * gl2psListPointer (GL2PSlist * list, GLint index) { if (!list) { gl2psMsg (GL2PS_ERROR, "Cannot point into unallocated list"); return NULL; } if ((index < 0) || (index >= list->n)) { gl2psMsg (GL2PS_ERROR, "Wrong list index in gl2psListPointer"); return NULL; } return (&list->array[index * list->size]); } static void gl2psListSort (GL2PSlist * list, int (*fcmp) (const void *a, const void *b)) { if (!list) return; qsort (list->array, list->n, list->size, fcmp); } static void gl2psListAction (GL2PSlist * list, void (*action) (void *data)) { GLint i; for (i = 0; i < gl2psListNbr (list); i++) { (*action) (gl2psListPointer (list, i)); } } static void gl2psListActionInverse (GL2PSlist * list, void (*action) (void *data)) { GLint i; for (i = gl2psListNbr (list); i > 0; i--) { (*action) (gl2psListPointer (list, i - 1)); } } #if defined(GL2PS_HAVE_LIBPNG) static void gl2psListRead (GL2PSlist * list, int index, void *data) { if ((index < 0) || (index >= list->n)) gl2psMsg (GL2PS_ERROR, "Wrong list index in gl2psListRead"); memcpy (data, &list->array[index * list->size], list->size); } static void gl2psEncodeBase64Block (unsigned char in[3], unsigned char out[4], int len) { static const char cb64[] = "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/"; out[0] = cb64[in[0] >> 2]; out[1] = cb64[((in[0] & 0x03) << 4) | ((in[1] & 0xf0) >> 4)]; out[2] = (len > 1) ? cb64[((in[1] & 0x0f) << 2) | ((in[2] & 0xc0) >> 6)] : '='; out[3] = (len > 2) ? cb64[in[2] & 0x3f] : '='; } static void gl2psListEncodeBase64 (GL2PSlist * list) { unsigned char *buffer, in[3], out[4]; int i, n, index, len; n = list->n * list->size; buffer = (unsigned char *) gl2psMalloc (n * sizeof (unsigned char)); memcpy (buffer, list->array, n * sizeof (unsigned char)); gl2psListReset (list); index = 0; while (index < n) { len = 0; for (i = 0; i < 3; i++) { if (index < n) { in[i] = buffer[index]; len++; } else { in[i] = 0; } index++; } if (len) { gl2psEncodeBase64Block (in, out, len); for (i = 0; i < 4; i++) gl2psListAdd (list, &out[i]); } } gl2psFree (buffer); } #endif /* Helpers for rgba colors */ static GLboolean gl2psSameColor (GL2PSrgba rgba1, GL2PSrgba rgba2) { if (!GL2PS_ZERO (rgba1[0] - rgba2[0]) || !GL2PS_ZERO (rgba1[1] - rgba2[1]) || !GL2PS_ZERO (rgba1[2] - rgba2[2])) return GL_FALSE; return GL_TRUE; } static GLboolean gl2psVertsSameColor (const GL2PSprimitive * prim) { int i; for (i = 1; i < prim->numverts; i++) { if (!gl2psSameColor (prim->verts[0].rgba, prim->verts[i].rgba)) { return GL_FALSE; } } return GL_TRUE; } static GLboolean gl2psSameColorThreshold (int n, GL2PSrgba rgba[], GL2PSrgba threshold) { int i; if (n < 2) return GL_TRUE; for (i = 1; i < n; i++) { if (fabs (rgba[0][0] - rgba[i][0]) > threshold[0] || fabs (rgba[0][1] - rgba[i][1]) > threshold[1] || fabs (rgba[0][2] - rgba[i][2]) > threshold[2]) return GL_FALSE; } return GL_TRUE; } static void gl2psSetLastColor (GL2PSrgba rgba) { int i; for (i = 0; i < 3; ++i) { gl2ps->lastrgba[i] = rgba[i]; } } static GLfloat gl2psGetRGB (GL2PSimage * im, GLuint x, GLuint y, GLfloat * red, GLfloat * green, GLfloat * blue) { GLsizei width = im->width; GLsizei height = im->height; GLfloat *pixels = im->pixels; GLfloat *pimag; /* OpenGL image is from down to up, PS image is up to down */ switch (im->format) { case GL_RGBA: pimag = pixels + 4 * (width * (height - 1 - y) + x); break; case GL_RGB: default: pimag = pixels + 3 * (width * (height - 1 - y) + x); break; } *red = *pimag; pimag++; *green = *pimag; pimag++; *blue = *pimag; pimag++; return (im->format == GL_RGBA) ? *pimag : 1.0F; } /* Helper routines for pixmaps */ static GL2PSimage * gl2psCopyPixmap (GL2PSimage * im) { int size; GL2PSimage *image = (GL2PSimage *) gl2psMalloc (sizeof (GL2PSimage)); image->width = im->width; image->height = im->height; image->format = im->format; image->type = im->type; switch (image->format) { case GL_RGBA: size = image->height * image->width * 4 * sizeof (GLfloat); break; case GL_RGB: default: size = image->height * image->width * 3 * sizeof (GLfloat); break; } image->pixels = (GLfloat *) gl2psMalloc (size); memcpy (image->pixels, im->pixels, size); return image; } static void gl2psFreePixmap (GL2PSimage * im) { if (!im) return; gl2psFree (im->pixels); gl2psFree (im); } #if defined(GL2PS_HAVE_LIBPNG) #if !defined(png_jmpbuf) # define png_jmpbuf(png_ptr) ((png_ptr)->jmpbuf) #endif static void gl2psUserWritePNG (png_structp png_ptr, png_bytep data, png_size_t length) { unsigned int i; GL2PSlist *png = (GL2PSlist *) png_get_io_ptr (png_ptr); for (i = 0; i < length; i++) gl2psListAdd (png, &data[i]); } static void gl2psUserFlushPNG (png_structp png_ptr) { } static void gl2psConvertPixmapToPNG (GL2PSimage * pixmap, GL2PSlist * png) { png_structp png_ptr; png_infop info_ptr; unsigned char *row_data; GLfloat dr, dg, db; int row, col; if (!(png_ptr = png_create_write_struct (PNG_LIBPNG_VER_STRING, NULL, NULL, NULL))) return; if (!(info_ptr = png_create_info_struct (png_ptr))) { png_destroy_write_struct (&png_ptr, NULL); return; } if (setjmp (png_jmpbuf (png_ptr))) { png_destroy_write_struct (&png_ptr, &info_ptr); return; } png_set_write_fn (png_ptr, (void *) png, gl2psUserWritePNG, gl2psUserFlushPNG); png_set_compression_level (png_ptr, Z_DEFAULT_COMPRESSION); png_set_IHDR (png_ptr, info_ptr, pixmap->width, pixmap->height, 8, PNG_COLOR_TYPE_RGB, PNG_INTERLACE_NONE, PNG_COMPRESSION_TYPE_BASE, PNG_FILTER_TYPE_BASE); png_write_info (png_ptr, info_ptr); row_data = (unsigned char *) gl2psMalloc (3 * pixmap->width * sizeof (unsigned char)); for (row = 0; row < pixmap->height; row++) { for (col = 0; col < pixmap->width; col++) { gl2psGetRGB (pixmap, col, row, &dr, &dg, &db); row_data[3 * col] = (unsigned char) (255. * dr); row_data[3 * col + 1] = (unsigned char) (255. * dg); row_data[3 * col + 2] = (unsigned char) (255. * db); } png_write_row (png_ptr, (png_bytep) row_data); } gl2psFree (row_data); png_write_end (png_ptr, info_ptr); png_destroy_write_struct (&png_ptr, &info_ptr); } #endif /* Helper routines for text strings */ static GLint gl2psAddText (GLint type, const char *str, const char *fontname, GLshort fontsize, GLint alignment, GLfloat angle) { GLfloat pos[4]; GL2PSprimitive *prim; GLboolean valid; if (!gl2ps || !str || !fontname) return GL2PS_UNINITIALIZED; if (gl2ps->options & GL2PS_NO_TEXT) return GL2PS_SUCCESS; glGetBooleanv (GL_CURRENT_RASTER_POSITION_VALID, &valid); if (GL_FALSE == valid) return GL2PS_SUCCESS; /* the primitive is culled */ glGetFloatv (GL_CURRENT_RASTER_POSITION, pos); prim = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); prim->type = type; prim->boundary = 0; prim->numverts = 1; prim->verts = (GL2PSvertex *) gl2psMalloc (sizeof (GL2PSvertex)); prim->verts[0].xyz[0] = pos[0]; prim->verts[0].xyz[1] = pos[1]; prim->verts[0].xyz[2] = pos[2]; prim->culled = 0; prim->offset = 0; prim->pattern = 0; prim->factor = 0; prim->width = 1; glGetFloatv (GL_CURRENT_RASTER_COLOR, prim->verts[0].rgba); prim->data.text = (GL2PSstring *) gl2psMalloc (sizeof (GL2PSstring)); prim->data.text->str = (char *) gl2psMalloc ((strlen (str) + 1) * sizeof (char)); strcpy (prim->data.text->str, str); prim->data.text->fontname = (char *) gl2psMalloc ((strlen (fontname) + 1) * sizeof (char)); strcpy (prim->data.text->fontname, fontname); prim->data.text->fontsize = fontsize; prim->data.text->alignment = alignment; prim->data.text->angle = angle; gl2psListAdd (gl2ps->auxprimitives, &prim); glPassThrough (GL2PS_TEXT_TOKEN); return GL2PS_SUCCESS; } static GL2PSstring * gl2psCopyText (GL2PSstring * t) { GL2PSstring *text = (GL2PSstring *) gl2psMalloc (sizeof (GL2PSstring)); text->str = (char *) gl2psMalloc ((strlen (t->str) + 1) * sizeof (char)); strcpy (text->str, t->str); text->fontname = (char *) gl2psMalloc ((strlen (t->fontname) + 1) * sizeof (char)); strcpy (text->fontname, t->fontname); text->fontsize = t->fontsize; text->alignment = t->alignment; text->angle = t->angle; return text; } static void gl2psFreeText (GL2PSstring * text) { if (!text) return; gl2psFree (text->str); gl2psFree (text->fontname); gl2psFree (text); } /* Helpers for blending modes */ static GLboolean gl2psSupportedBlendMode (GLenum sfactor, GLenum dfactor) { /* returns TRUE if gl2ps supports the argument combination: only two blending modes have been implemented so far */ if ((sfactor == GL_SRC_ALPHA && dfactor == GL_ONE_MINUS_SRC_ALPHA) || (sfactor == GL_ONE && dfactor == GL_ZERO)) return GL_TRUE; return GL_FALSE; } static void gl2psAdaptVertexForBlending (GL2PSvertex * v) { /* Transforms vertex depending on the actual blending function - currently the vertex v is considered as source vertex and his alpha value is changed to 1.0 if source blending GL_ONE is active. This might be extended in the future */ if (!v || !gl2ps) return; if (gl2ps->options & GL2PS_NO_BLENDING || !gl2ps->blending) { v->rgba[3] = 1.0F; return; } switch (gl2ps->blendfunc[0]) { case GL_ONE: v->rgba[3] = 1.0F; break; default: break; } } static void gl2psAssignTriangleProperties (GL2PStriangle * t) { /* int i; */ t->prop = T_VAR_COLOR; /* Uncommenting the following lines activates an even more fine grained distinction between triangle types - please don't delete, a remarkable amount of PDF handling code inside this file depends on it if activated */ /* t->prop = T_CONST_COLOR; for(i = 0; i < 3; ++i){ if(!GL2PS_ZERO(t->vertex[0].rgba[i] - t->vertex[1].rgba[i]) || !GL2PS_ZERO(t->vertex[1].rgba[i] - t->vertex[2].rgba[i])){ t->prop = T_VAR_COLOR; break; } } */ if (!GL2PS_ZERO (t->vertex[0].rgba[3] - t->vertex[1].rgba[3]) || !GL2PS_ZERO (t->vertex[1].rgba[3] - t->vertex[2].rgba[3])) { t->prop |= T_VAR_ALPHA; } else { if (t->vertex[0].rgba[3] < 1) t->prop |= T_ALPHA_LESS_1; else t->prop |= T_ALPHA_1; } } static void gl2psFillTriangleFromPrimitive (GL2PStriangle * t, GL2PSprimitive * p, GLboolean assignprops) { t->vertex[0] = p->verts[0]; t->vertex[1] = p->verts[1]; t->vertex[2] = p->verts[2]; if (GL_TRUE == assignprops) gl2psAssignTriangleProperties (t); } static void gl2psInitTriangle (GL2PStriangle * t) { int i; GL2PSvertex vertex = { {-1.0F, -1.0F, -1.0F}, {-1.0F, -1.0F, -1.0F, -1.0F} }; for (i = 0; i < 3; i++) t->vertex[i] = vertex; t->prop = T_UNDEFINED; } /* Miscellaneous helper routines */ static GL2PSprimitive * gl2psCopyPrimitive (GL2PSprimitive * p) { GL2PSprimitive *prim; if (!p) { gl2psMsg (GL2PS_ERROR, "Trying to copy an empty primitive"); return NULL; } prim = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); prim->type = p->type; prim->numverts = p->numverts; prim->boundary = p->boundary; prim->offset = p->offset; prim->pattern = p->pattern; prim->factor = p->factor; prim->culled = p->culled; prim->width = p->width; prim->verts = (GL2PSvertex *) gl2psMalloc (p->numverts * sizeof (GL2PSvertex)); memcpy (prim->verts, p->verts, p->numverts * sizeof (GL2PSvertex)); switch (prim->type) { case GL2PS_PIXMAP: prim->data.image = gl2psCopyPixmap (p->data.image); break; case GL2PS_TEXT: case GL2PS_SPECIAL: prim->data.text = gl2psCopyText (p->data.text); break; default: break; } return prim; } static GLboolean gl2psSamePosition (GL2PSxyz p1, GL2PSxyz p2) { if (!GL2PS_ZERO (p1[0] - p2[0]) || !GL2PS_ZERO (p1[1] - p2[1]) || !GL2PS_ZERO (p1[2] - p2[2])) return GL_FALSE; return GL_TRUE; } /********************************************************************* * * 3D sorting routines * *********************************************************************/ static GLfloat gl2psComparePointPlane (GL2PSxyz point, GL2PSplane plane) { return (plane[0] * point[0] + plane[1] * point[1] + plane[2] * point[2] + plane[3]); } static GLfloat gl2psPsca (GLfloat * a, GLfloat * b) { return (a[0] * b[0] + a[1] * b[1] + a[2] * b[2]); } static void gl2psPvec (GLfloat * a, GLfloat * b, GLfloat * c) { c[0] = a[1] * b[2] - a[2] * b[1]; c[1] = a[2] * b[0] - a[0] * b[2]; c[2] = a[0] * b[1] - a[1] * b[0]; } static GLfloat gl2psNorm (GLfloat * a) { return (GLfloat) sqrt (a[0] * a[0] + a[1] * a[1] + a[2] * a[2]); } static void gl2psGetNormal (GLfloat * a, GLfloat * b, GLfloat * c) { GLfloat norm; gl2psPvec (a, b, c); if (!GL2PS_ZERO (norm = gl2psNorm (c))) { c[0] = c[0] / norm; c[1] = c[1] / norm; c[2] = c[2] / norm; } else { /* The plane is still wrong despite our tests in gl2psGetPlane. Let's return a dummy value for now (this is a hack: we should do more intelligent tests in GetPlane) */ c[0] = c[1] = 0.0F; c[2] = 1.0F; } } static void gl2psGetPlane (GL2PSprimitive * prim, GL2PSplane plane) { GL2PSxyz v = { 0.0F, 0.0F, 0.0F }, w = { 0.0F, 0.0F, 0.0F}; switch (prim->type) { case GL2PS_TRIANGLE: case GL2PS_QUADRANGLE: v[0] = prim->verts[1].xyz[0] - prim->verts[0].xyz[0]; v[1] = prim->verts[1].xyz[1] - prim->verts[0].xyz[1]; v[2] = prim->verts[1].xyz[2] - prim->verts[0].xyz[2]; w[0] = prim->verts[2].xyz[0] - prim->verts[0].xyz[0]; w[1] = prim->verts[2].xyz[1] - prim->verts[0].xyz[1]; w[2] = prim->verts[2].xyz[2] - prim->verts[0].xyz[2]; if ((GL2PS_ZERO (v[0]) && GL2PS_ZERO (v[1]) && GL2PS_ZERO (v[2])) || (GL2PS_ZERO (w[0]) && GL2PS_ZERO (w[1]) && GL2PS_ZERO (w[2]))) { plane[0] = plane[1] = 0.0F; plane[2] = 1.0F; plane[3] = -prim->verts[0].xyz[2]; } else { gl2psGetNormal (v, w, plane); plane[3] = -plane[0] * prim->verts[0].xyz[0] - plane[1] * prim->verts[0].xyz[1] - plane[2] * prim->verts[0].xyz[2]; } break; case GL2PS_LINE: v[0] = prim->verts[1].xyz[0] - prim->verts[0].xyz[0]; v[1] = prim->verts[1].xyz[1] - prim->verts[0].xyz[1]; v[2] = prim->verts[1].xyz[2] - prim->verts[0].xyz[2]; if (GL2PS_ZERO (v[0]) && GL2PS_ZERO (v[1]) && GL2PS_ZERO (v[2])) { plane[0] = plane[1] = 0.0F; plane[2] = 1.0F; plane[3] = -prim->verts[0].xyz[2]; } else { if (GL2PS_ZERO (v[0])) w[0] = 1.0F; else if (GL2PS_ZERO (v[1])) w[1] = 1.0F; else w[2] = 1.0F; gl2psGetNormal (v, w, plane); plane[3] = -plane[0] * prim->verts[0].xyz[0] - plane[1] * prim->verts[0].xyz[1] - plane[2] * prim->verts[0].xyz[2]; } break; case GL2PS_POINT: case GL2PS_PIXMAP: case GL2PS_TEXT: case GL2PS_SPECIAL: case GL2PS_IMAGEMAP: plane[0] = plane[1] = 0.0F; plane[2] = 1.0F; plane[3] = -prim->verts[0].xyz[2]; break; default: gl2psMsg (GL2PS_ERROR, "Unknown primitive type in BSP tree"); plane[0] = plane[1] = plane[3] = 0.0F; plane[2] = 1.0F; break; } } static void gl2psCutEdge (GL2PSvertex * a, GL2PSvertex * b, GL2PSplane plane, GL2PSvertex * c) { GL2PSxyz v; GLfloat sect, psca; v[0] = b->xyz[0] - a->xyz[0]; v[1] = b->xyz[1] - a->xyz[1]; v[2] = b->xyz[2] - a->xyz[2]; if (!GL2PS_ZERO (psca = gl2psPsca (plane, v))) sect = -gl2psComparePointPlane (a->xyz, plane) / psca; else sect = 0.0F; c->xyz[0] = a->xyz[0] + v[0] * sect; c->xyz[1] = a->xyz[1] + v[1] * sect; c->xyz[2] = a->xyz[2] + v[2] * sect; c->rgba[0] = (1 - sect) * a->rgba[0] + sect * b->rgba[0]; c->rgba[1] = (1 - sect) * a->rgba[1] + sect * b->rgba[1]; c->rgba[2] = (1 - sect) * a->rgba[2] + sect * b->rgba[2]; c->rgba[3] = (1 - sect) * a->rgba[3] + sect * b->rgba[3]; } static void gl2psCreateSplitPrimitive (GL2PSprimitive * parent, GL2PSplane plane, GL2PSprimitive * child, GLshort numverts, GLshort * index0, GLshort * index1) { GLshort i; if (parent->type == GL2PS_IMAGEMAP) { child->type = GL2PS_IMAGEMAP; child->data.image = parent->data.image; } else { if (numverts > 4) { gl2psMsg (GL2PS_WARNING, "%d vertices in polygon", numverts); numverts = 4; } switch (numverts) { case 1: child->type = GL2PS_POINT; break; case 2: child->type = GL2PS_LINE; break; case 3: child->type = GL2PS_TRIANGLE; break; case 4: child->type = GL2PS_QUADRANGLE; break; default: child->type = GL2PS_NO_TYPE; break; } } child->boundary = 0; /* FIXME: not done! */ child->culled = parent->culled; child->offset = parent->offset; child->pattern = parent->pattern; child->factor = parent->factor; child->width = parent->width; child->numverts = numverts; child->verts = (GL2PSvertex *) gl2psMalloc (numverts * sizeof (GL2PSvertex)); for (i = 0; i < numverts; i++) { if (index1[i] < 0) { child->verts[i] = parent->verts[index0[i]]; } else { gl2psCutEdge (&parent->verts[index0[i]], &parent->verts[index1[i]], plane, &child->verts[i]); } } } static void gl2psAddIndex (GLshort * index0, GLshort * index1, GLshort * nb, GLshort i, GLshort j) { GLint k; for (k = 0; k < *nb; k++) { if ((index0[k] == i && index1[k] == j) || (index1[k] == i && index0[k] == j)) return; } index0[*nb] = i; index1[*nb] = j; (*nb)++; } static GLshort gl2psGetIndex (GLshort i, GLshort num) { return (i < num - 1) ? i + 1 : 0; } static GLint gl2psTestSplitPrimitive (GL2PSprimitive * prim, GL2PSplane plane) { GLint type = GL2PS_COINCIDENT; GLshort i, j; GLfloat d[5]; for (i = 0; i < prim->numverts; i++) { d[i] = gl2psComparePointPlane (prim->verts[i].xyz, plane); } if (prim->numverts < 2) { return 0; } else { for (i = 0; i < prim->numverts; i++) { j = gl2psGetIndex (i, prim->numverts); if (d[j] > GL2PS_EPSILON) { if (type == GL2PS_COINCIDENT) type = GL2PS_IN_BACK_OF; else if (type != GL2PS_IN_BACK_OF) return 1; if (d[i] < -GL2PS_EPSILON) return 1; } else if (d[j] < -GL2PS_EPSILON) { if (type == GL2PS_COINCIDENT) type = GL2PS_IN_FRONT_OF; else if (type != GL2PS_IN_FRONT_OF) return 1; if (d[i] > GL2PS_EPSILON) return 1; } } } return 0; } static GLint gl2psSplitPrimitive (GL2PSprimitive * prim, GL2PSplane plane, GL2PSprimitive ** front, GL2PSprimitive ** back) { GLshort i, j, in = 0, out = 0, in0[5], in1[5], out0[5], out1[5]; GLint type; GLfloat d[5]; type = GL2PS_COINCIDENT; for (i = 0; i < prim->numverts; i++) { d[i] = gl2psComparePointPlane (prim->verts[i].xyz, plane); } switch (prim->type) { case GL2PS_POINT: if (d[0] > GL2PS_EPSILON) type = GL2PS_IN_BACK_OF; else if (d[0] < -GL2PS_EPSILON) type = GL2PS_IN_FRONT_OF; else type = GL2PS_COINCIDENT; break; default: for (i = 0; i < prim->numverts; i++) { j = gl2psGetIndex (i, prim->numverts); if (d[j] > GL2PS_EPSILON) { if (type == GL2PS_COINCIDENT) type = GL2PS_IN_BACK_OF; else if (type != GL2PS_IN_BACK_OF) type = GL2PS_SPANNING; if (d[i] < -GL2PS_EPSILON) { gl2psAddIndex (in0, in1, &in, i, j); gl2psAddIndex (out0, out1, &out, i, j); type = GL2PS_SPANNING; } gl2psAddIndex (out0, out1, &out, j, -1); } else if (d[j] < -GL2PS_EPSILON) { if (type == GL2PS_COINCIDENT) type = GL2PS_IN_FRONT_OF; else if (type != GL2PS_IN_FRONT_OF) type = GL2PS_SPANNING; if (d[i] > GL2PS_EPSILON) { gl2psAddIndex (in0, in1, &in, i, j); gl2psAddIndex (out0, out1, &out, i, j); type = GL2PS_SPANNING; } gl2psAddIndex (in0, in1, &in, j, -1); } else { gl2psAddIndex (in0, in1, &in, j, -1); gl2psAddIndex (out0, out1, &out, j, -1); } } break; } if (type == GL2PS_SPANNING) { *back = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); *front = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); gl2psCreateSplitPrimitive (prim, plane, *back, out, out0, out1); gl2psCreateSplitPrimitive (prim, plane, *front, in, in0, in1); } return type; } static void gl2psDivideQuad (GL2PSprimitive * quad, GL2PSprimitive ** t1, GL2PSprimitive ** t2) { *t1 = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); *t2 = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); (*t1)->type = (*t2)->type = GL2PS_TRIANGLE; (*t1)->numverts = (*t2)->numverts = 3; (*t1)->culled = (*t2)->culled = quad->culled; (*t1)->offset = (*t2)->offset = quad->offset; (*t1)->pattern = (*t2)->pattern = quad->pattern; (*t1)->factor = (*t2)->factor = quad->factor; (*t1)->width = (*t2)->width = quad->width; (*t1)->verts = (GL2PSvertex *) gl2psMalloc (3 * sizeof (GL2PSvertex)); (*t2)->verts = (GL2PSvertex *) gl2psMalloc (3 * sizeof (GL2PSvertex)); (*t1)->verts[0] = quad->verts[0]; (*t1)->verts[1] = quad->verts[1]; (*t1)->verts[2] = quad->verts[2]; (*t1)->boundary = ((quad->boundary & 1) ? 1 : 0) | ((quad->boundary & 2) ? 2 : 0); (*t2)->verts[0] = quad->verts[0]; (*t2)->verts[1] = quad->verts[2]; (*t2)->verts[2] = quad->verts[3]; (*t2)->boundary = ((quad->boundary & 4) ? 2 : 0) | ((quad->boundary & 4) ? 2 : 0); } static int gl2psCompareDepth (const void *a, const void *b) { GL2PSprimitive *q, *w; GLfloat dq = 0.0F, dw = 0.0F, diff; int i; q = *(GL2PSprimitive **) a; w = *(GL2PSprimitive **) b; for (i = 0; i < q->numverts; i++) { dq += q->verts[i].xyz[2]; } dq /= (GLfloat) q->numverts; for (i = 0; i < w->numverts; i++) { dw += w->verts[i].xyz[2]; } dw /= (GLfloat) w->numverts; diff = dq - dw; if (diff > 0.) { return -1; } else if (diff < 0.) { return 1; } else { return 0; } } static int gl2psTrianglesFirst (const void *a, const void *b) { GL2PSprimitive *q, *w; q = *(GL2PSprimitive **) a; w = *(GL2PSprimitive **) b; return (q->type < w->type ? 1 : -1); } static GLint gl2psFindRoot (GL2PSlist * primitives, GL2PSprimitive ** root) { GLint i, j, count, best = 1000000, index = 0; GL2PSprimitive *prim1, *prim2; GL2PSplane plane; GLint maxp; if (!gl2psListNbr (primitives)) { gl2psMsg (GL2PS_ERROR, "Cannot fint root in empty primitive list"); return 0; } *root = *(GL2PSprimitive **) gl2psListPointer (primitives, 0); if (gl2ps->options & GL2PS_BEST_ROOT) { maxp = gl2psListNbr (primitives); if (maxp > gl2ps->maxbestroot) { maxp = gl2ps->maxbestroot; } for (i = 0; i < maxp; i++) { prim1 = *(GL2PSprimitive **) gl2psListPointer (primitives, i); gl2psGetPlane (prim1, plane); count = 0; for (j = 0; j < gl2psListNbr (primitives); j++) { if (j != i) { prim2 = *(GL2PSprimitive **) gl2psListPointer (primitives, j); count += gl2psTestSplitPrimitive (prim2, plane); } if (count > best) break; } if (count < best) { best = count; index = i; *root = prim1; if (!count) return index; } } /* if(index) gl2psMsg(GL2PS_INFO, "GL2PS_BEST_ROOT was worth it: %d", index); */ return index; } else { return 0; } } static void gl2psFreeImagemap (GL2PSimagemap * list) { GL2PSimagemap *next; while (list != NULL) { next = list->next; gl2psFree (list->image->pixels); gl2psFree (list->image); gl2psFree (list); list = next; } } static void gl2psFreePrimitive (void *data) { GL2PSprimitive *q; q = *(GL2PSprimitive **) data; gl2psFree (q->verts); if (q->type == GL2PS_TEXT || q->type == GL2PS_SPECIAL) { gl2psFreeText (q->data.text); } else if (q->type == GL2PS_PIXMAP) { gl2psFreePixmap (q->data.image); } gl2psFree (q); } static void gl2psAddPrimitiveInList (GL2PSprimitive * prim, GL2PSlist * list) { GL2PSprimitive *t1, *t2; if (prim->type != GL2PS_QUADRANGLE) { gl2psListAdd (list, &prim); } else { gl2psDivideQuad (prim, &t1, &t2); gl2psListAdd (list, &t1); gl2psListAdd (list, &t2); gl2psFreePrimitive (&prim); } } static void gl2psFreeBspTree (GL2PSbsptree ** tree) { if (*tree) { if ((*tree)->back) gl2psFreeBspTree (&(*tree)->back); if ((*tree)->primitives) { gl2psListAction ((*tree)->primitives, gl2psFreePrimitive); gl2psListDelete ((*tree)->primitives); } if ((*tree)->front) gl2psFreeBspTree (&(*tree)->front); gl2psFree (*tree); *tree = NULL; } } static GLboolean gl2psGreater (GLfloat f1, GLfloat f2) { if (f1 > f2) return GL_TRUE; else return GL_FALSE; } static GLboolean gl2psLess (GLfloat f1, GLfloat f2) { if (f1 < f2) return GL_TRUE; else return GL_FALSE; } static void gl2psBuildBspTree (GL2PSbsptree * tree, GL2PSlist * primitives) { GL2PSprimitive *prim, *frontprim = NULL, *backprim = NULL; GL2PSlist *frontlist, *backlist; GLint i, index; tree->front = NULL; tree->back = NULL; tree->primitives = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); index = gl2psFindRoot (primitives, &prim); gl2psGetPlane (prim, tree->plane); gl2psAddPrimitiveInList (prim, tree->primitives); frontlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); backlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); for (i = 0; i < gl2psListNbr (primitives); i++) { if (i != index) { prim = *(GL2PSprimitive **) gl2psListPointer (primitives, i); switch (gl2psSplitPrimitive (prim, tree->plane, &frontprim, &backprim)) { case GL2PS_COINCIDENT: gl2psAddPrimitiveInList (prim, tree->primitives); break; case GL2PS_IN_BACK_OF: gl2psAddPrimitiveInList (prim, backlist); break; case GL2PS_IN_FRONT_OF: gl2psAddPrimitiveInList (prim, frontlist); break; case GL2PS_SPANNING: gl2psAddPrimitiveInList (backprim, backlist); gl2psAddPrimitiveInList (frontprim, frontlist); gl2psFreePrimitive (&prim); break; } } } if (gl2psListNbr (tree->primitives)) { gl2psListSort (tree->primitives, gl2psTrianglesFirst); } if (gl2psListNbr (frontlist)) { gl2psListSort (frontlist, gl2psTrianglesFirst); tree->front = (GL2PSbsptree *) gl2psMalloc (sizeof (GL2PSbsptree)); gl2psBuildBspTree (tree->front, frontlist); } else { gl2psListDelete (frontlist); } if (gl2psListNbr (backlist)) { gl2psListSort (backlist, gl2psTrianglesFirst); tree->back = (GL2PSbsptree *) gl2psMalloc (sizeof (GL2PSbsptree)); gl2psBuildBspTree (tree->back, backlist); } else { gl2psListDelete (backlist); } gl2psListDelete (primitives); } static void gl2psTraverseBspTree (GL2PSbsptree * tree, GL2PSxyz eye, GLfloat epsilon, GLboolean (*compare) (GLfloat f1, GLfloat f2), void (*action) (void *data), int inverse) { GLfloat result; if (!tree) return; result = gl2psComparePointPlane (eye, tree->plane); if (GL_TRUE == compare (result, epsilon)) { gl2psTraverseBspTree (tree->back, eye, epsilon, compare, action, inverse); if (inverse) { gl2psListActionInverse (tree->primitives, action); } else { gl2psListAction (tree->primitives, action); } gl2psTraverseBspTree (tree->front, eye, epsilon, compare, action, inverse); } else if (GL_TRUE == compare (-epsilon, result)) { gl2psTraverseBspTree (tree->front, eye, epsilon, compare, action, inverse); if (inverse) { gl2psListActionInverse (tree->primitives, action); } else { gl2psListAction (tree->primitives, action); } gl2psTraverseBspTree (tree->back, eye, epsilon, compare, action, inverse); } else { gl2psTraverseBspTree (tree->front, eye, epsilon, compare, action, inverse); gl2psTraverseBspTree (tree->back, eye, epsilon, compare, action, inverse); } } static void gl2psRescaleAndOffset (void) { GL2PSprimitive *prim; GLfloat minZ, maxZ, rangeZ, scaleZ; GLfloat factor, units, area, dZ, dZdX, dZdY, maxdZ; int i, j; if (!gl2psListNbr (gl2ps->primitives)) return; /* get z-buffer range */ prim = *(GL2PSprimitive **) gl2psListPointer (gl2ps->primitives, 0); minZ = maxZ = prim->verts[0].xyz[2]; for (i = 1; i < prim->numverts; i++) { if (prim->verts[i].xyz[2] < minZ) minZ = prim->verts[i].xyz[2]; if (prim->verts[i].xyz[2] > maxZ) maxZ = prim->verts[i].xyz[2]; } for (i = 1; i < gl2psListNbr (gl2ps->primitives); i++) { prim = *(GL2PSprimitive **) gl2psListPointer (gl2ps->primitives, i); for (j = 0; j < prim->numverts; j++) { if (prim->verts[j].xyz[2] < minZ) minZ = prim->verts[j].xyz[2]; if (prim->verts[j].xyz[2] > maxZ) maxZ = prim->verts[j].xyz[2]; } } rangeZ = (maxZ - minZ); /* rescale z-buffer coordinate in [0,GL2PS_ZSCALE], to make it of the same order of magnitude as the x and y coordinates */ scaleZ = GL2PS_ZERO (rangeZ) ? GL2PS_ZSCALE : (GL2PS_ZSCALE / rangeZ); /* avoid precision loss (we use floats!) */ if (scaleZ > 100000.F) scaleZ = 100000.F; /* apply offsets */ for (i = 0; i < gl2psListNbr (gl2ps->primitives); i++) { prim = *(GL2PSprimitive **) gl2psListPointer (gl2ps->primitives, i); for (j = 0; j < prim->numverts; j++) { prim->verts[j].xyz[2] = (prim->verts[j].xyz[2] - minZ) * scaleZ; } if ((gl2ps->options & GL2PS_SIMPLE_LINE_OFFSET) && (prim->type == GL2PS_LINE)) { if (gl2ps->sort == GL2PS_SIMPLE_SORT) { prim->verts[0].xyz[2] -= GL2PS_ZOFFSET_LARGE; prim->verts[1].xyz[2] -= GL2PS_ZOFFSET_LARGE; } else { prim->verts[0].xyz[2] -= GL2PS_ZOFFSET; prim->verts[1].xyz[2] -= GL2PS_ZOFFSET; } } else if (prim->offset && (prim->type == GL2PS_TRIANGLE)) { factor = gl2ps->offset[0]; units = gl2ps->offset[1]; area = (prim->verts[1].xyz[0] - prim->verts[0].xyz[0]) * (prim->verts[2].xyz[1] - prim->verts[1].xyz[1]) - (prim->verts[2].xyz[0] - prim->verts[1].xyz[0]) * (prim->verts[1].xyz[1] - prim->verts[0].xyz[1]); if (!GL2PS_ZERO (area)) { dZdX = ((prim->verts[2].xyz[1] - prim->verts[1].xyz[1]) * (prim->verts[1].xyz[2] - prim->verts[0].xyz[2]) - (prim->verts[1].xyz[1] - prim->verts[0].xyz[1]) * (prim->verts[2].xyz[2] - prim->verts[1].xyz[2])) / area; dZdY = ((prim->verts[1].xyz[0] - prim->verts[0].xyz[0]) * (prim->verts[2].xyz[2] - prim->verts[1].xyz[2]) - (prim->verts[2].xyz[0] - prim->verts[1].xyz[0]) * (prim->verts[1].xyz[2] - prim->verts[0].xyz[2])) / area; maxdZ = (GLfloat) sqrt (dZdX * dZdX + dZdY * dZdY); } else { maxdZ = 0.0F; } dZ = factor * maxdZ + units; prim->verts[0].xyz[2] += dZ; prim->verts[1].xyz[2] += dZ; prim->verts[2].xyz[2] += dZ; } } } /********************************************************************* * * 2D sorting routines (for occlusion culling) * *********************************************************************/ static GLint gl2psGetPlaneFromPoints (GL2PSxyz a, GL2PSxyz b, GL2PSplane plane) { GLfloat n; plane[0] = b[1] - a[1]; plane[1] = a[0] - b[0]; n = (GLfloat) sqrt (plane[0] * plane[0] + plane[1] * plane[1]); plane[2] = 0.0F; if (!GL2PS_ZERO (n)) { plane[0] /= n; plane[1] /= n; plane[3] = -plane[0] * a[0] - plane[1] * a[1]; return 1; } else { plane[0] = -1.0F; plane[1] = 0.0F; plane[3] = a[0]; return 0; } } static void gl2psFreeBspImageTree (GL2PSbsptree2d ** tree) { if (*tree) { if ((*tree)->back) gl2psFreeBspImageTree (&(*tree)->back); if ((*tree)->front) gl2psFreeBspImageTree (&(*tree)->front); gl2psFree (*tree); *tree = NULL; } } static GLint gl2psCheckPoint (GL2PSxyz point, GL2PSplane plane) { GLfloat pt_dis; pt_dis = gl2psComparePointPlane (point, plane); if (pt_dis > GL2PS_EPSILON) return GL2PS_POINT_INFRONT; else if (pt_dis < -GL2PS_EPSILON) return GL2PS_POINT_BACK; else return GL2PS_POINT_COINCIDENT; } static void gl2psAddPlanesInBspTreeImage (GL2PSprimitive * prim, GL2PSbsptree2d ** tree) { GLint ret = 0; GLint i; GLint offset = 0; GL2PSbsptree2d *head = NULL, *cur = NULL; if ((*tree == NULL) && (prim->numverts > 2)) { /* don't cull if transparent for(i = 0; i < prim->numverts - 1; i++) if(prim->verts[i].rgba[3] < 1.0F) return; */ head = (GL2PSbsptree2d *) gl2psMalloc (sizeof (GL2PSbsptree2d)); for (i = 0; i < prim->numverts - 1; i++) { if (!gl2psGetPlaneFromPoints (prim->verts[i].xyz, prim->verts[i + 1].xyz, head->plane)) { if (prim->numverts - i > 3) { offset++; } else { gl2psFree (head); return; } } else { break; } } head->back = NULL; head->front = NULL; for (i = 2 + offset; i < prim->numverts; i++) { ret = gl2psCheckPoint (prim->verts[i].xyz, head->plane); if (ret != GL2PS_POINT_COINCIDENT) break; } switch (ret) { case GL2PS_POINT_INFRONT: cur = head; for (i = 1 + offset; i < prim->numverts - 1; i++) { if (cur->front == NULL) { cur->front = (GL2PSbsptree2d *) gl2psMalloc (sizeof (GL2PSbsptree2d)); } if (gl2psGetPlaneFromPoints (prim->verts[i].xyz, prim->verts[i + 1].xyz, cur->front->plane)) { cur = cur->front; cur->front = NULL; cur->back = NULL; } } if (cur->front == NULL) { cur->front = (GL2PSbsptree2d *) gl2psMalloc (sizeof (GL2PSbsptree2d)); } if (gl2psGetPlaneFromPoints (prim->verts[i].xyz, prim->verts[offset].xyz, cur->front->plane)) { cur->front->front = NULL; cur->front->back = NULL; } else { gl2psFree (cur->front); cur->front = NULL; } break; case GL2PS_POINT_BACK: for (i = 0; i < 4; i++) { head->plane[i] = -head->plane[i]; } cur = head; for (i = 1 + offset; i < prim->numverts - 1; i++) { if (cur->front == NULL) { cur->front = (GL2PSbsptree2d *) gl2psMalloc (sizeof (GL2PSbsptree2d)); } if (gl2psGetPlaneFromPoints (prim->verts[i + 1].xyz, prim->verts[i].xyz, cur->front->plane)) { cur = cur->front; cur->front = NULL; cur->back = NULL; } } if (cur->front == NULL) { cur->front = (GL2PSbsptree2d *) gl2psMalloc (sizeof (GL2PSbsptree2d)); } if (gl2psGetPlaneFromPoints (prim->verts[offset].xyz, prim->verts[i].xyz, cur->front->plane)) { cur->front->front = NULL; cur->front->back = NULL; } else { gl2psFree (cur->front); cur->front = NULL; } break; default: gl2psFree (head); return; } (*tree) = head; } } static GLint gl2psCheckPrimitive (GL2PSprimitive * prim, GL2PSplane plane) { GLint i; GLint pos; pos = gl2psCheckPoint (prim->verts[0].xyz, plane); for (i = 1; i < prim->numverts; i++) { pos |= gl2psCheckPoint (prim->verts[i].xyz, plane); if (pos == (GL2PS_POINT_INFRONT | GL2PS_POINT_BACK)) return GL2PS_SPANNING; } if (pos & GL2PS_POINT_INFRONT) return GL2PS_IN_FRONT_OF; else if (pos & GL2PS_POINT_BACK) return GL2PS_IN_BACK_OF; else return GL2PS_COINCIDENT; } static GL2PSprimitive * gl2psCreateSplitPrimitive2D (GL2PSprimitive * parent, GLshort numverts, GL2PSvertex * vertx) { GLint i; GL2PSprimitive *child = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); if (parent->type == GL2PS_IMAGEMAP) { child->type = GL2PS_IMAGEMAP; child->data.image = parent->data.image; } else { switch (numverts) { case 1: child->type = GL2PS_POINT; break; case 2: child->type = GL2PS_LINE; break; case 3: child->type = GL2PS_TRIANGLE; break; case 4: child->type = GL2PS_QUADRANGLE; break; default: child->type = GL2PS_NO_TYPE; break; /* FIXME */ } } child->boundary = 0; /* FIXME: not done! */ child->culled = parent->culled; child->offset = parent->offset; child->pattern = parent->pattern; child->factor = parent->factor; child->width = parent->width; child->numverts = numverts; child->verts = (GL2PSvertex *) gl2psMalloc (numverts * sizeof (GL2PSvertex)); for (i = 0; i < numverts; i++) { child->verts[i] = vertx[i]; } return child; } static void gl2psSplitPrimitive2D (GL2PSprimitive * prim, GL2PSplane plane, GL2PSprimitive ** front, GL2PSprimitive ** back) { /* cur will hold the position of the current vertex prev will hold the position of the previous vertex prev0 will hold the position of the vertex number 0 v1 and v2 represent the current and previous vertices, respectively flag is set if the current vertex should be checked against the plane */ GLint cur = -1, prev = -1, i, v1 = 0, v2 = 0, flag = 1, prev0 = -1; /* list of vertices that will go in front and back primitive */ GL2PSvertex *front_list = NULL, *back_list = NULL; /* number of vertices in front and back list */ GLshort front_count = 0, back_count = 0; for (i = 0; i <= prim->numverts; i++) { v1 = i; if (v1 == prim->numverts) { if (prim->numverts < 3) break; v1 = 0; v2 = prim->numverts - 1; cur = prev0; } else if (flag) { cur = gl2psCheckPoint (prim->verts[v1].xyz, plane); if (i == 0) { prev0 = cur; } } if (((prev == -1) || (prev == cur) || (prev == 0) || (cur == 0)) && (i < prim->numverts)) { if (cur == GL2PS_POINT_INFRONT) { front_count++; front_list = (GL2PSvertex *) gl2psRealloc (front_list, sizeof (GL2PSvertex) * front_count); front_list[front_count - 1] = prim->verts[v1]; } else if (cur == GL2PS_POINT_BACK) { back_count++; back_list = (GL2PSvertex *) gl2psRealloc (back_list, sizeof (GL2PSvertex) * back_count); back_list[back_count - 1] = prim->verts[v1]; } else { front_count++; front_list = (GL2PSvertex *) gl2psRealloc (front_list, sizeof (GL2PSvertex) * front_count); front_list[front_count - 1] = prim->verts[v1]; back_count++; back_list = (GL2PSvertex *) gl2psRealloc (back_list, sizeof (GL2PSvertex) * back_count); back_list[back_count - 1] = prim->verts[v1]; } flag = 1; } else if ((prev != cur) && (cur != 0) && (prev != 0)) { if (v1 != 0) { v2 = v1 - 1; i--; } front_count++; front_list = (GL2PSvertex *) gl2psRealloc (front_list, sizeof (GL2PSvertex) * front_count); gl2psCutEdge (&prim->verts[v2], &prim->verts[v1], plane, &front_list[front_count - 1]); back_count++; back_list = (GL2PSvertex *) gl2psRealloc (back_list, sizeof (GL2PSvertex) * back_count); back_list[back_count - 1] = front_list[front_count - 1]; flag = 0; } prev = cur; } *front = gl2psCreateSplitPrimitive2D (prim, front_count, front_list); *back = gl2psCreateSplitPrimitive2D (prim, back_count, back_list); gl2psFree (front_list); gl2psFree (back_list); } static GLint gl2psAddInBspImageTree (GL2PSprimitive * prim, GL2PSbsptree2d ** tree) { GLint ret = 0; GL2PSprimitive *frontprim = NULL, *backprim = NULL; /* FIXME: until we consider the actual extent of text strings and pixmaps, never cull them. Otherwise the whole string/pixmap gets culled as soon as the reference point is hidden */ if (prim->type == GL2PS_PIXMAP || prim->type == GL2PS_TEXT || prim->type == GL2PS_SPECIAL) { return 1; } if (*tree == NULL) { if ((prim->type != GL2PS_IMAGEMAP) && (GL_FALSE == gl2ps->zerosurfacearea)) { gl2psAddPlanesInBspTreeImage (gl2ps->primitivetoadd, tree); } return 1; } else { switch (gl2psCheckPrimitive (prim, (*tree)->plane)) { case GL2PS_IN_BACK_OF: return gl2psAddInBspImageTree (prim, &(*tree)->back); case GL2PS_IN_FRONT_OF: if ((*tree)->front != NULL) return gl2psAddInBspImageTree (prim, &(*tree)->front); else return 0; case GL2PS_SPANNING: gl2psSplitPrimitive2D (prim, (*tree)->plane, &frontprim, &backprim); ret = gl2psAddInBspImageTree (backprim, &(*tree)->back); if ((*tree)->front != NULL) { if (gl2psAddInBspImageTree (frontprim, &(*tree)->front)) { ret = 1; } } gl2psFree (frontprim->verts); gl2psFree (frontprim); gl2psFree (backprim->verts); gl2psFree (backprim); return ret; case GL2PS_COINCIDENT: if ((*tree)->back != NULL) { gl2ps->zerosurfacearea = GL_TRUE; ret = gl2psAddInBspImageTree (prim, &(*tree)->back); gl2ps->zerosurfacearea = GL_FALSE; if (ret) return ret; } if ((*tree)->front != NULL) { gl2ps->zerosurfacearea = GL_TRUE; ret = gl2psAddInBspImageTree (prim, &(*tree)->front); gl2ps->zerosurfacearea = GL_FALSE; if (ret) return ret; } if (prim->type == GL2PS_LINE) return 1; else return 0; } } return 0; } static void gl2psAddInImageTree (void *data) { GL2PSprimitive *prim = *(GL2PSprimitive **) data; gl2ps->primitivetoadd = prim; if (prim->type == GL2PS_IMAGEMAP && prim->data.image->format == GL2PS_IMAGEMAP_VISIBLE) { prim->culled = 1; } else if (!gl2psAddInBspImageTree (prim, &gl2ps->imagetree)) { prim->culled = 1; } else if (prim->type == GL2PS_IMAGEMAP) { prim->data.image->format = GL2PS_IMAGEMAP_VISIBLE; } } /* Boundary construction */ static void gl2psAddBoundaryInList (GL2PSprimitive * prim, GL2PSlist * list) { GL2PSprimitive *b; GLshort i; GL2PSxyz c; c[0] = c[1] = c[2] = 0.0F; for (i = 0; i < prim->numverts; i++) { c[0] += prim->verts[i].xyz[0]; c[1] += prim->verts[i].xyz[1]; } c[0] /= prim->numverts; c[1] /= prim->numverts; for (i = 0; i < prim->numverts; i++) { if (prim->boundary & (GLint) pow (2., i)) { b = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); b->type = GL2PS_LINE; b->offset = prim->offset; b->pattern = prim->pattern; b->factor = prim->factor; b->culled = prim->culled; b->width = prim->width; b->boundary = 0; b->numverts = 2; b->verts = (GL2PSvertex *) gl2psMalloc (2 * sizeof (GL2PSvertex)); #if 0 /* FIXME: need to work on boundary offset... */ v[0] = c[0] - prim->verts[i].xyz[0]; v[1] = c[1] - prim->verts[i].xyz[1]; v[2] = 0.0F; norm = gl2psNorm (v); v[0] /= norm; v[1] /= norm; b->verts[0].xyz[0] = prim->verts[i].xyz[0] + 0.1 * v[0]; b->verts[0].xyz[1] = prim->verts[i].xyz[1] + 0.1 * v[1]; b->verts[0].xyz[2] = prim->verts[i].xyz[2]; v[0] = c[0] - prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[0]; v[1] = c[1] - prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[1]; norm = gl2psNorm (v); v[0] /= norm; v[1] /= norm; b->verts[1].xyz[0] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[0] + 0.1 * v[0]; b->verts[1].xyz[1] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[1] + 0.1 * v[1]; b->verts[1].xyz[2] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[2]; #else b->verts[0].xyz[0] = prim->verts[i].xyz[0]; b->verts[0].xyz[1] = prim->verts[i].xyz[1]; b->verts[0].xyz[2] = prim->verts[i].xyz[2]; b->verts[1].xyz[0] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[0]; b->verts[1].xyz[1] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[1]; b->verts[1].xyz[2] = prim->verts[gl2psGetIndex (i, prim->numverts)].xyz[2]; #endif b->verts[0].rgba[0] = 0.0F; b->verts[0].rgba[1] = 0.0F; b->verts[0].rgba[2] = 0.0F; b->verts[0].rgba[3] = 0.0F; b->verts[1].rgba[0] = 0.0F; b->verts[1].rgba[1] = 0.0F; b->verts[1].rgba[2] = 0.0F; b->verts[1].rgba[3] = 0.0F; gl2psListAdd (list, &b); } } } static void gl2psBuildPolygonBoundary (GL2PSbsptree * tree) { GLint i; GL2PSprimitive *prim; if (!tree) return; gl2psBuildPolygonBoundary (tree->back); for (i = 0; i < gl2psListNbr (tree->primitives); i++) { prim = *(GL2PSprimitive **) gl2psListPointer (tree->primitives, i); if (prim->boundary) gl2psAddBoundaryInList (prim, tree->primitives); } gl2psBuildPolygonBoundary (tree->front); } /********************************************************************* * * Feedback buffer parser * *********************************************************************/ static void gl2psAddPolyPrimitive (GLshort type, GLshort numverts, GL2PSvertex * verts, GLint offset, GLushort pattern, GLint factor, GLfloat width, char boundary) { GL2PSprimitive *prim; prim = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); prim->type = type; prim->numverts = numverts; prim->verts = (GL2PSvertex *) gl2psMalloc (numverts * sizeof (GL2PSvertex)); memcpy (prim->verts, verts, numverts * sizeof (GL2PSvertex)); prim->boundary = boundary; prim->offset = offset; prim->pattern = pattern; prim->factor = factor; prim->width = width; prim->culled = 0; /* FIXME: here we should have an option to split stretched tris/quads to enhance SIMPLE_SORT */ gl2psListAdd (gl2ps->primitives, &prim); } static GLint gl2psGetVertex (GL2PSvertex * v, GLfloat * p) { GLint i; v->xyz[0] = p[0]; v->xyz[1] = p[1]; v->xyz[2] = p[2]; if (gl2ps->colormode == GL_COLOR_INDEX && gl2ps->colorsize > 0) { i = (GLint) (p[3] + 0.5); v->rgba[0] = gl2ps->colormap[i][0]; v->rgba[1] = gl2ps->colormap[i][1]; v->rgba[2] = gl2ps->colormap[i][2]; v->rgba[3] = gl2ps->colormap[i][3]; return 4; } else { v->rgba[0] = p[3]; v->rgba[1] = p[4]; v->rgba[2] = p[5]; v->rgba[3] = p[6]; return 7; } } static void gl2psParseFeedbackBuffer (GLint used) { char flag; GLushort pattern = 0; GLboolean boundary; GLint i, sizeoffloat, count, v, vtot, offset = 0, factor = 0, auxindex = 0; GLfloat lwidth = 1.0F, psize = 1.0F; GLfloat *current; GL2PSvertex vertices[3]; GL2PSprimitive *prim; GL2PSimagemap *node; current = gl2ps->feedback; boundary = gl2ps->boundary = GL_FALSE; while (used > 0) { if (GL_TRUE == boundary) gl2ps->boundary = GL_TRUE; switch ((GLint) * current) { case GL_POINT_TOKEN: current++; used--; i = gl2psGetVertex (&vertices[0], current); current += i; used -= i; gl2psAddPolyPrimitive (GL2PS_POINT, 1, vertices, 0, pattern, factor, psize, 0); break; case GL_LINE_TOKEN: case GL_LINE_RESET_TOKEN: current++; used--; i = gl2psGetVertex (&vertices[0], current); current += i; used -= i; i = gl2psGetVertex (&vertices[1], current); current += i; used -= i; gl2psAddPolyPrimitive (GL2PS_LINE, 2, vertices, 0, pattern, factor, lwidth, 0); break; case GL_POLYGON_TOKEN: count = (GLint) current[1]; current += 2; used -= 2; v = vtot = 0; while (count > 0 && used > 0) { i = gl2psGetVertex (&vertices[v], current); gl2psAdaptVertexForBlending (&vertices[v]); current += i; used -= i; count--; vtot++; if (v == 2) { if (GL_TRUE == boundary) { if (!count && vtot == 2) flag = 1 | 2 | 4; else if (!count) flag = 2 | 4; else if (vtot == 2) flag = 1 | 2; else flag = 2; } else flag = 0; gl2psAddPolyPrimitive (GL2PS_TRIANGLE, 3, vertices, offset, pattern, factor, 1, flag); vertices[1] = vertices[2]; } else v++; } break; case GL_BITMAP_TOKEN: case GL_DRAW_PIXEL_TOKEN: case GL_COPY_PIXEL_TOKEN: current++; used--; i = gl2psGetVertex (&vertices[0], current); current += i; used -= i; break; case GL_PASS_THROUGH_TOKEN: switch ((GLint) current[1]) { case GL2PS_BEGIN_OFFSET_TOKEN: offset = 1; break; case GL2PS_END_OFFSET_TOKEN: offset = 0; break; case GL2PS_BEGIN_BOUNDARY_TOKEN: boundary = GL_TRUE; break; case GL2PS_END_BOUNDARY_TOKEN: boundary = GL_FALSE; break; case GL2PS_END_STIPPLE_TOKEN: pattern = factor = 0; break; case GL2PS_BEGIN_BLEND_TOKEN: gl2ps->blending = GL_TRUE; break; case GL2PS_END_BLEND_TOKEN: gl2ps->blending = GL_FALSE; break; case GL2PS_BEGIN_STIPPLE_TOKEN: current += 2; used -= 2; pattern = (GLushort) current[1]; current += 2; used -= 2; factor = (GLint) current[1]; break; case GL2PS_SRC_BLEND_TOKEN: current += 2; used -= 2; gl2ps->blendfunc[0] = (GLint) current[1]; break; case GL2PS_DST_BLEND_TOKEN: current += 2; used -= 2; gl2ps->blendfunc[1] = (GLint) current[1]; break; case GL2PS_POINT_SIZE_TOKEN: current += 2; used -= 2; psize = current[1]; break; case GL2PS_LINE_WIDTH_TOKEN: current += 2; used -= 2; lwidth = current[1]; break; case GL2PS_IMAGEMAP_TOKEN: prim = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); prim->type = GL2PS_IMAGEMAP; prim->boundary = 0; prim->numverts = 4; prim->verts = (GL2PSvertex *) gl2psMalloc (4 * sizeof (GL2PSvertex)); prim->culled = 0; prim->offset = 0; prim->pattern = 0; prim->factor = 0; prim->width = 1; node = (GL2PSimagemap *) gl2psMalloc (sizeof (GL2PSimagemap)); node->image = (GL2PSimage *) gl2psMalloc (sizeof (GL2PSimage)); node->image->type = 0; node->image->format = 0; node->next = NULL; if (gl2ps->imagemap_head == NULL) gl2ps->imagemap_head = node; else gl2ps->imagemap_tail->next = node; gl2ps->imagemap_tail = node; prim->data.image = node->image; current += 2; used -= 2; i = gl2psGetVertex (&prim->verts[0], ¤t[1]); current += i; used -= i; node->image->width = (GLint) current[2]; current += 2; used -= 2; node->image->height = (GLint) current[2]; prim->verts[0].xyz[0] = prim->verts[0].xyz[0] - (int) (node->image->width / 2) + 0.5f; prim->verts[0].xyz[1] = prim->verts[0].xyz[1] - (int) (node->image->height / 2) + 0.5f; for (i = 1; i < 4; i++) { for (v = 0; v < 3; v++) { prim->verts[i].xyz[v] = prim->verts[0].xyz[v]; prim->verts[i].rgba[v] = prim->verts[0].rgba[v]; } prim->verts[i].rgba[v] = prim->verts[0].rgba[v]; } prim->verts[1].xyz[0] = prim->verts[1].xyz[0] + node->image->width; prim->verts[2].xyz[0] = prim->verts[1].xyz[0]; prim->verts[2].xyz[1] = prim->verts[2].xyz[1] + node->image->height; prim->verts[3].xyz[1] = prim->verts[2].xyz[1]; sizeoffloat = sizeof (GLfloat); v = 2 * sizeoffloat; vtot = node->image->height + node->image->height * ((node->image->width - 1) / 8); node->image->pixels = (GLfloat *) gl2psMalloc (v + vtot); node->image->pixels[0] = prim->verts[0].xyz[0]; node->image->pixels[1] = prim->verts[0].xyz[1]; for (i = 0; i < vtot; i += sizeoffloat) { current += 2; used -= 2; if ((vtot - i) >= 4) memcpy (&(((char *) (node->image->pixels))[i + v]), &(current[2]), sizeoffloat); else memcpy (&(((char *) (node->image->pixels))[i + v]), &(current[2]), vtot - i); } current++; used--; gl2psListAdd (gl2ps->primitives, &prim); break; case GL2PS_DRAW_PIXELS_TOKEN: case GL2PS_TEXT_TOKEN: if (auxindex < gl2psListNbr (gl2ps->auxprimitives)) gl2psListAdd (gl2ps->primitives, gl2psListPointer (gl2ps->auxprimitives, auxindex++)); else gl2psMsg (GL2PS_ERROR, "Wrong number of auxiliary tokens in buffer"); break; } current += 2; used -= 2; break; default: gl2psMsg (GL2PS_WARNING, "Unknown token in buffer"); current++; used--; break; } } gl2psListReset (gl2ps->auxprimitives); } /********************************************************************* * * PostScript routines * *********************************************************************/ static void gl2psWriteByte (unsigned char byte) { unsigned char h = byte / 16; unsigned char l = byte % 16; gl2psPrintf ("%x%x", h, l); } static void gl2psPrintPostScriptPixmap (GLfloat x, GLfloat y, GL2PSimage * im) { GLuint nbhex, nbyte, nrgb, nbits; GLuint row, col, ibyte, icase; GLfloat dr, dg, db, fgrey; unsigned char red = 0, green = 0, blue = 0, b, grey; GLuint width = (GLuint) im->width; GLuint height = (GLuint) im->height; /* FIXME: should we define an option for these? Or just keep the 8-bit per component case? */ int greyscale = 0; /* set to 1 to output greyscale image */ int nbit = 8; /* number of bits per color compoment (2, 4 or 8) */ if ((width <= 0) || (height <= 0)) return; gl2psPrintf ("gsave\n"); gl2psPrintf ("%.2f %.2f translate\n", x, y); gl2psPrintf ("%d %d scale\n", width, height); if (greyscale) { /* greyscale */ gl2psPrintf ("/picstr %d string def\n", width); gl2psPrintf ("%d %d %d\n", width, height, 8); gl2psPrintf ("[ %d 0 0 -%d 0 %d ]\n", width, height, height); gl2psPrintf ("{ currentfile picstr readhexstring pop }\n"); gl2psPrintf ("image\n"); for (row = 0; row < height; row++) { for (col = 0; col < width; col++) { gl2psGetRGB (im, col, row, &dr, &dg, &db); fgrey = (0.30f * dr + 0.59f * dg + 0.11f * db); grey = (unsigned char) (255.0f * fgrey); gl2psWriteByte (grey); } gl2psPrintf ("\n"); } nbhex = width * height * 2; gl2psPrintf ("%%%% nbhex digit :%d\n", nbhex); } else if (nbit == 2) { /* color, 2 bits for r and g and b; rgbs following each other */ nrgb = width * 3; nbits = nrgb * nbit; nbyte = nbits / 8; if ((nbyte * 8) != nbits) nbyte++; gl2psPrintf ("/rgbstr %d string def\n", nbyte); gl2psPrintf ("%d %d %d\n", width, height, nbit); gl2psPrintf ("[ %d 0 0 -%d 0 %d ]\n", width, height, height); gl2psPrintf ("{ currentfile rgbstr readhexstring pop }\n"); gl2psPrintf ("false 3\n"); gl2psPrintf ("colorimage\n"); for (row = 0; row < height; row++) { icase = 1; col = 0; b = 0; for (ibyte = 0; ibyte < nbyte; ibyte++) { if (icase == 1) { if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (3. * dr); green = (unsigned char) (3. * dg); blue = (unsigned char) (3. * db); b = red; b = (b << 2) + green; b = (b << 2) + blue; if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (3. * dr); green = (unsigned char) (3. * dg); blue = (unsigned char) (3. * db); b = (b << 2) + red; gl2psWriteByte (b); b = 0; icase++; } else if (icase == 2) { b = green; b = (b << 2) + blue; if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (3. * dr); green = (unsigned char) (3. * dg); blue = (unsigned char) (3. * db); b = (b << 2) + red; b = (b << 2) + green; gl2psWriteByte (b); b = 0; icase++; } else if (icase == 3) { b = blue; if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (3. * dr); green = (unsigned char) (3. * dg); blue = (unsigned char) (3. * db); b = (b << 2) + red; b = (b << 2) + green; b = (b << 2) + blue; gl2psWriteByte (b); b = 0; icase = 1; } } gl2psPrintf ("\n"); } } else if (nbit == 4) { /* color, 4 bits for r and g and b; rgbs following each other */ nrgb = width * 3; nbits = nrgb * nbit; nbyte = nbits / 8; if ((nbyte * 8) != nbits) nbyte++; gl2psPrintf ("/rgbstr %d string def\n", nbyte); gl2psPrintf ("%d %d %d\n", width, height, nbit); gl2psPrintf ("[ %d 0 0 -%d 0 %d ]\n", width, height, height); gl2psPrintf ("{ currentfile rgbstr readhexstring pop }\n"); gl2psPrintf ("false 3\n"); gl2psPrintf ("colorimage\n"); for (row = 0; row < height; row++) { col = 0; icase = 1; for (ibyte = 0; ibyte < nbyte; ibyte++) { if (icase == 1) { if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (15. * dr); green = (unsigned char) (15. * dg); gl2psPrintf ("%x%x", red, green); icase++; } else if (icase == 2) { blue = (unsigned char) (15. * db); if (col < width) { gl2psGetRGB (im, col, row, &dr, &dg, &db); } else { dr = dg = db = 0; } col++; red = (unsigned char) (15. * dr); gl2psPrintf ("%x%x", blue, red); icase++; } else if (icase == 3) { green = (unsigned char) (15. * dg); blue = (unsigned char) (15. * db); gl2psPrintf ("%x%x", green, blue); icase = 1; } } gl2psPrintf ("\n"); } } else { /* 8 bit for r and g and b */ nbyte = width * 3; gl2psPrintf ("/rgbstr %d string def\n", nbyte); gl2psPrintf ("%d %d %d\n", width, height, 8); gl2psPrintf ("[ %d 0 0 -%d 0 %d ]\n", width, height, height); gl2psPrintf ("{ currentfile rgbstr readhexstring pop }\n"); gl2psPrintf ("false 3\n"); gl2psPrintf ("colorimage\n"); for (row = 0; row < height; row++) { for (col = 0; col < width; col++) { gl2psGetRGB (im, col, row, &dr, &dg, &db); red = (unsigned char) (255. * dr); gl2psWriteByte (red); green = (unsigned char) (255. * dg); gl2psWriteByte (green); blue = (unsigned char) (255. * db); gl2psWriteByte (blue); } gl2psPrintf ("\n"); } } gl2psPrintf ("grestore\n"); } static void gl2psPrintPostScriptImagemap (GLfloat x, GLfloat y, GLsizei width, GLsizei height, const unsigned char *imagemap) { int i, size; if ((width <= 0) || (height <= 0)) return; size = height + height * (width - 1) / 8; gl2psPrintf ("gsave\n"); gl2psPrintf ("%.2f %.2f translate\n", x, y); gl2psPrintf ("%d %d scale\n%d %d\ntrue\n", width, height, width, height); gl2psPrintf ("[ %d 0 0 -%d 0 %d ] {<", width, height); for (i = 0; i < size; i++) { gl2psWriteByte (*imagemap); imagemap++; } gl2psPrintf (">} imagemask\ngrestore\n"); } static void gl2psPrintPostScriptHeader (void) { time_t now; /* Since compression is not part of the PostScript standard, compressed PostScript files are just gzipped PostScript files ("ps.gz" or "eps.gz") */ gl2psPrintGzipHeader (); time (&now); if (gl2ps->format == GL2PS_PS) { gl2psPrintf ("%%!PS-Adobe-3.0\n"); } else { gl2psPrintf ("%%!PS-Adobe-3.0 EPSF-3.0\n"); } gl2psPrintf ("%%%%Title: %s\n" "%%%%Creator: GL2PS %d.%d.%d%s, %s\n" "%%%%For: %s\n" "%%%%CreationDate: %s" "%%%%LanguageLevel: 3\n" "%%%%DocumentData: Clean7Bit\n" "%%%%Pages: 1\n", gl2ps->title, GL2PS_MAJOR_VERSION, GL2PS_MINOR_VERSION, GL2PS_PATCH_VERSION, GL2PS_EXTRA_VERSION, GL2PS_COPYRIGHT, gl2ps->producer, ctime (&now)); if (gl2ps->format == GL2PS_PS) { gl2psPrintf ("%%%%Orientation: %s\n" "%%%%DocumentMedia: Default %d %d 0 () ()\n", (gl2ps->options & GL2PS_LANDSCAPE) ? "Landscape" : "Portrait", (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[3] : (int) gl2ps->viewport[2], (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[2] : (int) gl2ps->viewport[3]); } gl2psPrintf ("%%%%BoundingBox: %d %d %d %d\n" "%%%%EndComments\n", (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[1] : (int) gl2ps->viewport[0], (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[0] : (int) gl2ps->viewport[1], (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[3] : (int) gl2ps->viewport[2], (gl2ps->options & GL2PS_LANDSCAPE) ? (int) gl2ps->viewport[2] : (int) gl2ps->viewport[3]); /* RGB color: r g b C (replace C by G in output to change from rgb to gray) Grayscale: r g b G Font choose: size fontname FC Text string: (string) x y size fontname S?? Rotated text string: (string) angle x y size fontname S??R Point primitive: x y size P Line width: width W Line start: x y LS Line joining last point: x y L Line end: x y LE Flat-shaded triangle: x3 y3 x2 y2 x1 y1 T Smooth-shaded triangle: x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 ST */ gl2psPrintf ("%%%%BeginProlog\n" "/gl2psdict 64 dict def gl2psdict begin\n" "0 setlinecap 0 setlinejoin\n" "/tryPS3shading %s def %% set to false to force subdivision\n" "/rThreshold %g def %% red component subdivision threshold\n" "/gThreshold %g def %% green component subdivision threshold\n" "/bThreshold %g def %% blue component subdivision threshold\n", (gl2ps->options & GL2PS_NO_PS3_SHADING) ? "false" : "true", gl2ps->threshold[0], gl2ps->threshold[1], gl2ps->threshold[2]); gl2psPrintf ("/BD { bind def } bind def\n" "/C { setrgbcolor } BD\n" "/G { 0.082 mul exch 0.6094 mul add exch 0.3086 mul add neg 1.0 add setgray } BD\n" "/W { setlinewidth } BD\n"); gl2psPrintf ("/FC { findfont exch /SH exch def SH scalefont setfont } BD\n" "/SW { dup stringwidth pop } BD\n" "/S { FC moveto show } BD\n" "/SBC{ FC moveto SW -2 div 0 rmoveto show } BD\n" "/SBR{ FC moveto SW neg 0 rmoveto show } BD\n" "/SCL{ FC moveto 0 SH -2 div rmoveto show } BD\n" "/SCC{ FC moveto SW -2 div SH -2 div rmoveto show } BD\n" "/SCR{ FC moveto SW neg SH -2 div rmoveto show } BD\n" "/STL{ FC moveto 0 SH neg rmoveto show } BD\n" "/STC{ FC moveto SW -2 div SH neg rmoveto show } BD\n" "/STR{ FC moveto SW neg SH neg rmoveto show } BD\n"); /* rotated text routines: same nameanem with R appended */ gl2psPrintf ("/FCT { FC translate 0 0 } BD\n" "/SR { gsave FCT moveto rotate show grestore } BD\n" "/SBCR{ gsave FCT moveto rotate SW -2 div 0 rmoveto show grestore } BD\n" "/SBRR{ gsave FCT moveto rotate SW neg 0 rmoveto show grestore } BD\n" "/SCLR{ gsave FCT moveto rotate 0 SH -2 div rmoveto show grestore} BD\n"); gl2psPrintf ("/SCCR{ gsave FCT moveto rotate SW -2 div SH -2 div rmoveto show grestore} BD\n" "/SCRR{ gsave FCT moveto rotate SW neg SH -2 div rmoveto show grestore} BD\n" "/STLR{ gsave FCT moveto rotate 0 SH neg rmoveto show grestore } BD\n" "/STCR{ gsave FCT moveto rotate SW -2 div SH neg rmoveto show grestore } BD\n" "/STRR{ gsave FCT moveto rotate SW neg SH neg rmoveto show grestore } BD\n"); gl2psPrintf ("/P { newpath 0.0 360.0 arc closepath fill } BD\n" "/LS { newpath moveto } BD\n" "/L { lineto } BD\n" "/LE { lineto stroke } BD\n" "/T { newpath moveto lineto lineto closepath fill } BD\n"); /* Smooth-shaded triangle with PostScript level 3 shfill operator: x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 STshfill */ gl2psPrintf ("/STshfill {\n" " /b1 exch def /g1 exch def /r1 exch def /y1 exch def /x1 exch def\n" " /b2 exch def /g2 exch def /r2 exch def /y2 exch def /x2 exch def\n" " /b3 exch def /g3 exch def /r3 exch def /y3 exch def /x3 exch def\n" " gsave << /ShadingType 4 /ColorSpace [/DeviceRGB]\n" " /DataSource [ 0 x1 y1 r1 g1 b1 0 x2 y2 r2 g2 b2 0 x3 y3 r3 g3 b3 ] >>\n" " shfill grestore } BD\n"); /* Flat-shaded triangle with middle color: x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 Tm */ gl2psPrintf ( /* stack : x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 */ "/Tm { 3 -1 roll 8 -1 roll 13 -1 roll add add 3 div\n" /* r = (r1+r2+r3)/3 */ /* stack : x3 y3 g3 b3 x2 y2 g2 b2 x1 y1 g1 b1 r */ " 3 -1 roll 7 -1 roll 11 -1 roll add add 3 div\n" /* g = (g1+g2+g3)/3 */ /* stack : x3 y3 b3 x2 y2 b2 x1 y1 b1 r g b */ " 3 -1 roll 6 -1 roll 9 -1 roll add add 3 div" /* b = (b1+b2+b3)/3 */ /* stack : x3 y3 x2 y2 x1 y1 r g b */ " C T } BD\n"); /* Split triangle in four sub-triangles (at sides middle points) and call the STnoshfill procedure on each, interpolating the colors in RGB space: x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 STsplit (in procedure comments key: (Vi) = xi yi ri gi bi) */ gl2psPrintf ("/STsplit {\n" " 4 index 15 index add 0.5 mul\n" /* x13 = (x1+x3)/2 */ " 4 index 15 index add 0.5 mul\n" /* y13 = (y1+y3)/2 */ " 4 index 15 index add 0.5 mul\n" /* r13 = (r1+r3)/2 */ " 4 index 15 index add 0.5 mul\n" /* g13 = (g1+g3)/2 */ " 4 index 15 index add 0.5 mul\n" /* b13 = (b1+b3)/2 */ " 5 copy 5 copy 25 15 roll\n"); /* at his point, stack = (V3) (V13) (V13) (V13) (V2) (V1) */ gl2psPrintf (" 9 index 30 index add 0.5 mul\n" /* x23 = (x2+x3)/2 */ " 9 index 30 index add 0.5 mul\n" /* y23 = (y2+y3)/2 */ " 9 index 30 index add 0.5 mul\n" /* r23 = (r2+r3)/2 */ " 9 index 30 index add 0.5 mul\n" /* g23 = (g2+g3)/2 */ " 9 index 30 index add 0.5 mul\n" /* b23 = (b2+b3)/2 */ " 5 copy 5 copy 35 5 roll 25 5 roll 15 5 roll\n"); /* stack = (V3) (V13) (V23) (V13) (V23) (V13) (V23) (V2) (V1) */ gl2psPrintf (" 4 index 10 index add 0.5 mul\n" /* x12 = (x1+x2)/2 */ " 4 index 10 index add 0.5 mul\n" /* y12 = (y1+y2)/2 */ " 4 index 10 index add 0.5 mul\n" /* r12 = (r1+r2)/2 */ " 4 index 10 index add 0.5 mul\n" /* g12 = (g1+g2)/2 */ " 4 index 10 index add 0.5 mul\n" /* b12 = (b1+b2)/2 */ " 5 copy 5 copy 40 5 roll 25 5 roll 15 5 roll 25 5 roll\n"); /* stack = (V3) (V13) (V23) (V13) (V12) (V23) (V13) (V1) (V12) (V23) (V12) (V2) */ gl2psPrintf (" STnoshfill STnoshfill STnoshfill STnoshfill } BD\n"); /* Gouraud shaded triangle using recursive subdivision until the difference between corner colors does not exceed the thresholds: x3 y3 r3 g3 b3 x2 y2 r2 g2 b2 x1 y1 r1 g1 b1 STnoshfill */ gl2psPrintf ("/STnoshfill {\n" " 2 index 8 index sub abs rThreshold gt\n" /* |r1-r2|>rth */ " { STsplit }\n" " { 1 index 7 index sub abs gThreshold gt\n" /* |g1-g2|>gth */ " { STsplit }\n" " { dup 6 index sub abs bThreshold gt\n" /* |b1-b2|>bth */ " { STsplit }\n" " { 2 index 13 index sub abs rThreshold gt\n" /* |r1-r3|>rht */ " { STsplit }\n" " { 1 index 12 index sub abs gThreshold gt\n" /* |g1-g3|>gth */ " { STsplit }\n" " { dup 11 index sub abs bThreshold gt\n" /* |b1-b3|>bth */ " { STsplit }\n" " { 7 index 13 index sub abs rThreshold gt\n"); /* |r2-r3|>rht */ gl2psPrintf (" { STsplit }\n" " { 6 index 12 index sub abs gThreshold gt\n" /* |g2-g3|>gth */ " { STsplit }\n" " { 5 index 11 index sub abs bThreshold gt\n" /* |b2-b3|>bth */ " { STsplit }\n" " { Tm }\n" /* all colors sufficiently similar */ " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse }\n" " ifelse } BD\n"); gl2psPrintf ("tryPS3shading\n" "{ /shfill where\n" " { /ST { STshfill } BD }\n" " { /ST { STnoshfill } BD }\n" " ifelse }\n" "{ /ST { STnoshfill } BD }\n" "ifelse\n"); gl2psPrintf ("end\n" "%%%%EndProlog\n" "%%%%BeginSetup\n" "/DeviceRGB setcolorspace\n" "gl2psdict begin\n" "%%%%EndSetup\n" "%%%%Page: 1 1\n" "%%%%BeginPageSetup\n"); if (gl2ps->options & GL2PS_LANDSCAPE) { gl2psPrintf ("%d 0 translate 90 rotate\n", (int) gl2ps->viewport[3]); } gl2psPrintf ("%%%%EndPageSetup\n" "mark\n" "gsave\n" "1.0 1.0 scale\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { gl2psPrintf ("%g %g %g C\n" "newpath %d %d moveto %d %d lineto %d %d lineto %d %d lineto\n" "closepath fill\n", gl2ps->bgcolor[0], gl2ps->bgcolor[1], gl2ps->bgcolor[2], (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3], (int) gl2ps->viewport[0], (int) gl2ps->viewport[3]); } } static void gl2psPrintPostScriptColor (GL2PSrgba rgba) { if (!gl2psSameColor (gl2ps->lastrgba, rgba)) { gl2psSetLastColor (rgba); gl2psPrintf ("%g %g %g C\n", rgba[0], rgba[1], rgba[2]); } } static void gl2psResetPostScriptColor (void) { gl2ps->lastrgba[0] = gl2ps->lastrgba[1] = gl2ps->lastrgba[2] = -1.; } static void gl2psEndPostScriptLine (void) { int i; if (gl2ps->lastvertex.rgba[0] >= 0.) { gl2psPrintf ("%g %g LE\n", gl2ps->lastvertex.xyz[0], gl2ps->lastvertex.xyz[1]); for (i = 0; i < 3; i++) gl2ps->lastvertex.xyz[i] = -1.; for (i = 0; i < 4; i++) gl2ps->lastvertex.rgba[i] = -1.; } } static void gl2psParseStipplePattern (GLushort pattern, GLint factor, int *nb, int array[10]) { int i, n; int on[8] = { 0, 0, 0, 0, 0, 0, 0, 0 }; int off[8] = { 0, 0, 0, 0, 0, 0, 0, 0 }; char tmp[16]; /* extract the 16 bits from the OpenGL stipple pattern */ for (n = 15; n >= 0; n--) { tmp[n] = (char) (pattern & 0x01); pattern >>= 1; } /* compute the on/off pixel sequence */ n = 0; for (i = 0; i < 8; i++) { while (n < 16 && !tmp[n]) { off[i]++; n++; } while (n < 16 && tmp[n]) { on[i]++; n++; } if (n >= 15) { i++; break; } } /* store the on/off array from right to left, starting with off pixels. The PostScript specification allows for at most 11 elements in the on/off array, so we limit ourselves to 5 on/off couples (our longest possible array is thus [on4 off4 on3 off3 on2 off2 on1 off1 on0 off0]) */ *nb = 0; for (n = i - 1; n >= 0; n--) { array[(*nb)++] = factor * on[n]; array[(*nb)++] = factor * off[n]; if (*nb == 10) break; } } static int gl2psPrintPostScriptDash (GLushort pattern, GLint factor, const char *str) { int len = 0, i, n, array[10]; if (pattern == gl2ps->lastpattern && factor == gl2ps->lastfactor) return 0; gl2ps->lastpattern = pattern; gl2ps->lastfactor = factor; if (!pattern || !factor) { /* solid line */ len += gl2psPrintf ("[] 0 %s\n", str); } else { gl2psParseStipplePattern (pattern, factor, &n, array); len += gl2psPrintf ("["); for (i = 0; i < n; i++) { if (i) len += gl2psPrintf (" "); len += gl2psPrintf ("%d", array[i]); } len += gl2psPrintf ("] 0 %s\n", str); } return len; } static void gl2psPrintPostScriptPrimitive (void *data) { int newline; GL2PSprimitive *prim; prim = *(GL2PSprimitive **) data; if ((gl2ps->options & GL2PS_OCCLUSION_CULL) && prim->culled) return; /* Every effort is made to draw lines as connected segments (i.e., using a single PostScript path): this is the only way to get nice line joins and to not restart the stippling for every line segment. So if the primitive to print is not a line we must first finish the current line (if any): */ if (prim->type != GL2PS_LINE) gl2psEndPostScriptLine (); switch (prim->type) { case GL2PS_POINT: gl2psPrintPostScriptColor (prim->verts[0].rgba); gl2psPrintf ("%g %g %g P\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1], 0.5 * prim->width); break; case GL2PS_LINE: if (!gl2psSamePosition (gl2ps->lastvertex.xyz, prim->verts[0].xyz) || !gl2psSameColor (gl2ps->lastrgba, prim->verts[0].rgba) || gl2ps->lastlinewidth != prim->width || gl2ps->lastpattern != prim->pattern || gl2ps->lastfactor != prim->factor) { /* End the current line if the new segment does not start where the last one ended, or if the color, the width or the stippling have changed (multi-stroking lines with changing colors is necessary until we use /shfill for lines; unfortunately this means that at the moment we can screw up line stippling for smooth-shaded lines) */ gl2psEndPostScriptLine (); newline = 1; } else { newline = 0; } if (gl2ps->lastlinewidth != prim->width) { gl2ps->lastlinewidth = prim->width; gl2psPrintf ("%g W\n", gl2ps->lastlinewidth); } gl2psPrintPostScriptDash (prim->pattern, prim->factor, "setdash"); gl2psPrintPostScriptColor (prim->verts[0].rgba); gl2psPrintf ("%g %g %s\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1], newline ? "LS" : "L"); gl2ps->lastvertex = prim->verts[1]; break; case GL2PS_TRIANGLE: if (!gl2psVertsSameColor (prim)) { gl2psResetPostScriptColor (); gl2psPrintf ("%g %g %g %g %g %g %g %g %g %g %g %g %g %g %g ST\n", prim->verts[2].xyz[0], prim->verts[2].xyz[1], prim->verts[2].rgba[0], prim->verts[2].rgba[1], prim->verts[2].rgba[2], prim->verts[1].xyz[0], prim->verts[1].xyz[1], prim->verts[1].rgba[0], prim->verts[1].rgba[1], prim->verts[1].rgba[2], prim->verts[0].xyz[0], prim->verts[0].xyz[1], prim->verts[0].rgba[0], prim->verts[0].rgba[1], prim->verts[0].rgba[2]); } else { gl2psPrintPostScriptColor (prim->verts[0].rgba); gl2psPrintf ("%g %g %g %g %g %g T\n", prim->verts[2].xyz[0], prim->verts[2].xyz[1], prim->verts[1].xyz[0], prim->verts[1].xyz[1], prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } break; case GL2PS_QUADRANGLE: gl2psMsg (GL2PS_WARNING, "There should not be any quad left to print"); break; case GL2PS_PIXMAP: gl2psPrintPostScriptPixmap (prim->verts[0].xyz[0], prim->verts[0].xyz[1], prim->data.image); break; case GL2PS_IMAGEMAP: if (prim->data.image->type != GL2PS_IMAGEMAP_WRITTEN) { gl2psPrintPostScriptColor (prim->verts[0].rgba); gl2psPrintPostScriptImagemap (prim->data.image->pixels[0], prim->data.image->pixels[1], prim->data.image->width, prim->data.image->height, (const unsigned char *) (&(prim->data.image->pixels[2]))); prim->data.image->type = GL2PS_IMAGEMAP_WRITTEN; } break; case GL2PS_TEXT: gl2psPrintPostScriptColor (prim->verts[0].rgba); gl2psPrintf ("(%s) ", prim->data.text->str); if (prim->data.text->angle) gl2psPrintf ("%g ", prim->data.text->angle); gl2psPrintf ("%g %g %d /%s ", prim->verts[0].xyz[0], prim->verts[0].xyz[1], prim->data.text->fontsize, prim->data.text->fontname); switch (prim->data.text->alignment) { case GL2PS_TEXT_C: gl2psPrintf (prim->data.text->angle ? "SCCR\n" : "SCC\n"); break; case GL2PS_TEXT_CL: gl2psPrintf (prim->data.text->angle ? "SCLR\n" : "SCL\n"); break; case GL2PS_TEXT_CR: gl2psPrintf (prim->data.text->angle ? "SCRR\n" : "SCR\n"); break; case GL2PS_TEXT_B: gl2psPrintf (prim->data.text->angle ? "SBCR\n" : "SBC\n"); break; case GL2PS_TEXT_BR: gl2psPrintf (prim->data.text->angle ? "SBRR\n" : "SBR\n"); break; case GL2PS_TEXT_T: gl2psPrintf (prim->data.text->angle ? "STCR\n" : "STC\n"); break; case GL2PS_TEXT_TL: gl2psPrintf (prim->data.text->angle ? "STLR\n" : "STL\n"); break; case GL2PS_TEXT_TR: gl2psPrintf (prim->data.text->angle ? "STRR\n" : "STR\n"); break; case GL2PS_TEXT_BL: default: gl2psPrintf (prim->data.text->angle ? "SR\n" : "S\n"); break; } break; case GL2PS_SPECIAL: /* alignment contains the format for which the special output text is intended */ if (prim->data.text->alignment == GL2PS_PS || prim->data.text->alignment == GL2PS_EPS) gl2psPrintf ("%s\n", prim->data.text->str); break; default: break; } } static void gl2psPrintPostScriptFooter (void) { gl2psPrintf ("grestore\n" "showpage\n" "cleartomark\n" "%%%%PageTrailer\n" "%%%%Trailer\n" "end\n" "%%%%EOF\n"); gl2psPrintGzipFooter (); } static void gl2psPrintPostScriptBeginViewport (GLint viewport[4]) { GLint index; GLfloat rgba[4]; int x = viewport[0], y = viewport[1], w = viewport[2], h = viewport[3]; glRenderMode (GL_FEEDBACK); if (gl2ps->header) { gl2psPrintPostScriptHeader (); gl2ps->header = GL_FALSE; } gl2psPrintf ("gsave\n" "1.0 1.0 scale\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { if (gl2ps->colormode == GL_RGBA || gl2ps->colorsize == 0) { glGetFloatv (GL_COLOR_CLEAR_VALUE, rgba); } else { glGetIntegerv (GL_INDEX_CLEAR_VALUE, &index); rgba[0] = gl2ps->colormap[index][0]; rgba[1] = gl2ps->colormap[index][1]; rgba[2] = gl2ps->colormap[index][2]; rgba[3] = 1.0F; } gl2psPrintf ("%g %g %g C\n" "newpath %d %d moveto %d %d lineto %d %d lineto %d %d lineto\n" "closepath fill\n", rgba[0], rgba[1], rgba[2], x, y, x + w, y, x + w, y + h, x, y + h); } gl2psPrintf ("newpath %d %d moveto %d %d lineto %d %d lineto %d %d lineto\n" "closepath clip\n", x, y, x + w, y, x + w, y + h, x, y + h); } static GLint gl2psPrintPostScriptEndViewport (void) { GLint res; res = gl2psPrintPrimitives (); gl2psPrintf ("grestore\n"); return res; } static void gl2psPrintPostScriptFinalPrimitive (void) { /* End any remaining line, if any */ gl2psEndPostScriptLine (); } /* definition of the PostScript and Encapsulated PostScript backends */ static GL2PSbackend gl2psPS = { gl2psPrintPostScriptHeader, gl2psPrintPostScriptFooter, gl2psPrintPostScriptBeginViewport, gl2psPrintPostScriptEndViewport, gl2psPrintPostScriptPrimitive, gl2psPrintPostScriptFinalPrimitive, "ps", "Postscript" }; static GL2PSbackend gl2psEPS = { gl2psPrintPostScriptHeader, gl2psPrintPostScriptFooter, gl2psPrintPostScriptBeginViewport, gl2psPrintPostScriptEndViewport, gl2psPrintPostScriptPrimitive, gl2psPrintPostScriptFinalPrimitive, "eps", "Encapsulated Postscript" }; /********************************************************************* * * LaTeX routines * *********************************************************************/ static void gl2psPrintTeXHeader (void) { char name[256]; time_t now; int i; if (gl2ps->filename && strlen (gl2ps->filename) < 256) { for (i = strlen (gl2ps->filename) - 1; i >= 0; i--) { if (gl2ps->filename[i] == '.') { strncpy (name, gl2ps->filename, i); name[i] = '\0'; break; } } if (i <= 0) strcpy (name, gl2ps->filename); } else { strcpy (name, "untitled"); } time (&now); fprintf (gl2ps->stream, "%% Title: %s\n" "%% Creator: GL2PS %d.%d.%d%s, %s\n" "%% For: %s\n" "%% CreationDate: %s", gl2ps->title, GL2PS_MAJOR_VERSION, GL2PS_MINOR_VERSION, GL2PS_PATCH_VERSION, GL2PS_EXTRA_VERSION, GL2PS_COPYRIGHT, gl2ps->producer, ctime (&now)); fprintf (gl2ps->stream, "\\setlength{\\unitlength}{1pt}\n" "\\begin{picture}(0,0)\n" "\\includegraphics{%s}\n" "\\end{picture}%%\n" "%s\\begin{picture}(%d,%d)(0,0)\n", name, (gl2ps->options & GL2PS_LANDSCAPE) ? "\\rotatebox{90}{" : "", (int) gl2ps->viewport[2], (int) gl2ps->viewport[3]); } static void gl2psPrintTeXPrimitive (void *data) { GL2PSprimitive *prim; prim = *(GL2PSprimitive **) data; switch (prim->type) { case GL2PS_TEXT: fprintf (gl2ps->stream, "\\fontsize{%d}{0}\n\\selectfont", prim->data.text->fontsize); fprintf (gl2ps->stream, "\\put(%g,%g){\\makebox(0,0)", prim->verts[0].xyz[0], prim->verts[0].xyz[1]); switch (prim->data.text->alignment) { case GL2PS_TEXT_C: fprintf (gl2ps->stream, "{"); break; case GL2PS_TEXT_CL: fprintf (gl2ps->stream, "[l]{"); break; case GL2PS_TEXT_CR: fprintf (gl2ps->stream, "[r]{"); break; case GL2PS_TEXT_B: fprintf (gl2ps->stream, "[b]{"); break; case GL2PS_TEXT_BR: fprintf (gl2ps->stream, "[br]{"); break; case GL2PS_TEXT_T: fprintf (gl2ps->stream, "[t]{"); break; case GL2PS_TEXT_TL: fprintf (gl2ps->stream, "[tl]{"); break; case GL2PS_TEXT_TR: fprintf (gl2ps->stream, "[tr]{"); break; case GL2PS_TEXT_BL: default: fprintf (gl2ps->stream, "[bl]{"); break; } if (prim->data.text->angle) fprintf (gl2ps->stream, "\\rotatebox{%g}{", prim->data.text->angle); fprintf (gl2ps->stream, "\\textcolor[rgb]{%g,%g,%g}{{%s}}", prim->verts[0].rgba[0], prim->verts[0].rgba[1], prim->verts[0].rgba[2], prim->data.text->str); if (prim->data.text->angle) fprintf (gl2ps->stream, "}"); fprintf (gl2ps->stream, "}}\n"); break; case GL2PS_SPECIAL: /* alignment contains the format for which the special output text is intended */ if (prim->data.text->alignment == GL2PS_TEX) fprintf (gl2ps->stream, "%s\n", prim->data.text->str); break; default: break; } } static void gl2psPrintTeXFooter (void) { fprintf (gl2ps->stream, "\\end{picture}%s\n", (gl2ps->options & GL2PS_LANDSCAPE) ? "}" : ""); } static void gl2psPrintTeXBeginViewport (GLint viewport[4]) { (void)viewport; // mask unused variable glRenderMode (GL_FEEDBACK); if (gl2ps->header) { gl2psPrintTeXHeader (); gl2ps->header = GL_FALSE; } } static GLint gl2psPrintTeXEndViewport (void) { return gl2psPrintPrimitives (); } static void gl2psPrintTeXFinalPrimitive (void) { } /* definition of the LaTeX backend */ static GL2PSbackend gl2psTEX = { gl2psPrintTeXHeader, gl2psPrintTeXFooter, gl2psPrintTeXBeginViewport, gl2psPrintTeXEndViewport, gl2psPrintTeXPrimitive, gl2psPrintTeXFinalPrimitive, "tex", "LaTeX text" }; /********************************************************************* * * PDF routines * *********************************************************************/ static int gl2psPrintPDFCompressorType (void) { #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { return fprintf (gl2ps->stream, "/Filter [/FlateDecode]\n"); } #endif return 0; } static int gl2psPrintPDFStrokeColor (GL2PSrgba rgba) { int i, offs = 0; gl2psSetLastColor (rgba); for (i = 0; i < 3; ++i) { if (GL2PS_ZERO (rgba[i])) offs += gl2psPrintf ("%.0f ", 0.); else if (rgba[i] < 1e-4 || rgba[i] > 1e6) /* avoid %e formatting */ offs += gl2psPrintf ("%f ", rgba[i]); else offs += gl2psPrintf ("%g ", rgba[i]); } offs += gl2psPrintf ("RG\n"); return offs; } static int gl2psPrintPDFFillColor (GL2PSrgba rgba) { int i, offs = 0; for (i = 0; i < 3; ++i) { if (GL2PS_ZERO (rgba[i])) offs += gl2psPrintf ("%.0f ", 0.); else if (rgba[i] < 1e-4 || rgba[i] > 1e6) /* avoid %e formatting */ offs += gl2psPrintf ("%f ", rgba[i]); else offs += gl2psPrintf ("%g ", rgba[i]); } offs += gl2psPrintf ("rg\n"); return offs; } static int gl2psPrintPDFLineWidth (GLfloat lw) { if (GL2PS_ZERO (lw)) return gl2psPrintf ("%.0f w\n", 0.); else if (lw < 1e-4 || lw > 1e6) /* avoid %e formatting */ return gl2psPrintf ("%f w\n", lw); else return gl2psPrintf ("%g w\n", lw); } static void gl2psPutPDFText (GL2PSstring * text, int cnt, GLfloat x, GLfloat y) { gl2ps->streamlength += gl2psPrintf ("BT\n" "/F%d %d Tf\n" "%f %f Td\n" "(%s) Tj\n" "ET\n", cnt, text->fontsize, x, y, text->str); } static void gl2psPutPDFImage (GL2PSimage * image, int cnt, GLfloat x, GLfloat y) { gl2ps->streamlength += gl2psPrintf ("q\n" "%d 0 0 %d %f %f cm\n" "/Im%d Do\n" "Q\n", (int) image->width, (int) image->height, x, y, cnt); } static void gl2psPDFstacksInit (void) { gl2ps->objects_stack = 7 /* FIXED_XREF_ENTRIES */ + 1; gl2ps->extgs_stack = 0; gl2ps->font_stack = 0; gl2ps->im_stack = 0; gl2ps->trgroupobjects_stack = 0; gl2ps->shader_stack = 0; gl2ps->mshader_stack = 0; } static void gl2psPDFgroupObjectInit (GL2PSpdfgroup * gro) { if (!gro) return; gro->ptrlist = NULL; gro->fontno = gro->gsno = gro->imno = gro->maskshno = gro->shno = gro->trgroupno = gro->fontobjno = gro->imobjno = gro->shobjno = gro->maskshobjno = gro->gsobjno = gro->trgroupobjno = -1; } /* Build up group objects and assign name and object numbers */ static void gl2psPDFgroupListInit (void) { int i; GL2PSprimitive *p = NULL; GL2PSpdfgroup gro; int lasttype = GL2PS_NO_TYPE; GL2PSrgba lastrgba = { -1.0F, -1.0F, -1.0F, -1.0F }; GLushort lastpattern = 0; GLint lastfactor = 0; GLfloat lastwidth = 1; GL2PStriangle lastt, tmpt; int lastTriangleWasNotSimpleWithSameColor = 0; if (!gl2ps->pdfprimlist) return; gl2ps->pdfgrouplist = gl2psListCreate (500, 500, sizeof (GL2PSpdfgroup)); gl2psInitTriangle (&lastt); for (i = 0; i < gl2psListNbr (gl2ps->pdfprimlist); ++i) { p = *(GL2PSprimitive **) gl2psListPointer (gl2ps->pdfprimlist, i); switch (p->type) { case GL2PS_PIXMAP: gl2psPDFgroupObjectInit (&gro); gro.ptrlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); gro.imno = gl2ps->im_stack++; gl2psListAdd (gro.ptrlist, &p); gl2psListAdd (gl2ps->pdfgrouplist, &gro); break; case GL2PS_TEXT: gl2psPDFgroupObjectInit (&gro); gro.ptrlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); gro.fontno = gl2ps->font_stack++; gl2psListAdd (gro.ptrlist, &p); gl2psListAdd (gl2ps->pdfgrouplist, &gro); break; case GL2PS_LINE: if (lasttype != p->type || lastwidth != p->width || lastpattern != p->pattern || lastfactor != p->factor || !gl2psSameColor (p->verts[0].rgba, lastrgba)) { gl2psPDFgroupObjectInit (&gro); gro.ptrlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); gl2psListAdd (gro.ptrlist, &p); gl2psListAdd (gl2ps->pdfgrouplist, &gro); } else { gl2psListAdd (gro.ptrlist, &p); } lastpattern = p->pattern; lastfactor = p->factor; lastwidth = p->width; lastrgba[0] = p->verts[0].rgba[0]; lastrgba[1] = p->verts[0].rgba[1]; lastrgba[2] = p->verts[0].rgba[2]; break; case GL2PS_POINT: if (lasttype != p->type || lastwidth != p->width || !gl2psSameColor (p->verts[0].rgba, lastrgba)) { gl2psPDFgroupObjectInit (&gro); gro.ptrlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); gl2psListAdd (gro.ptrlist, &p); gl2psListAdd (gl2ps->pdfgrouplist, &gro); } else { gl2psListAdd (gro.ptrlist, &p); } lastwidth = p->width; lastrgba[0] = p->verts[0].rgba[0]; lastrgba[1] = p->verts[0].rgba[1]; lastrgba[2] = p->verts[0].rgba[2]; break; case GL2PS_TRIANGLE: gl2psFillTriangleFromPrimitive (&tmpt, p, GL_TRUE); lastTriangleWasNotSimpleWithSameColor = !(tmpt.prop & T_CONST_COLOR && tmpt.prop & T_ALPHA_1) || !gl2psSameColor (tmpt.vertex[0].rgba, lastt.vertex[0].rgba); if (lasttype == p->type && tmpt.prop == lastt.prop && lastTriangleWasNotSimpleWithSameColor) { /* TODO Check here for last alpha */ gl2psListAdd (gro.ptrlist, &p); } else { gl2psPDFgroupObjectInit (&gro); gro.ptrlist = gl2psListCreate (1, 2, sizeof (GL2PSprimitive *)); gl2psListAdd (gro.ptrlist, &p); gl2psListAdd (gl2ps->pdfgrouplist, &gro); } lastt = tmpt; break; default: break; } lasttype = p->type; } } static void gl2psSortOutTrianglePDFgroup (GL2PSpdfgroup * gro) { GL2PStriangle t; GL2PSprimitive *prim = NULL; if (!gro) return; if (!gl2psListNbr (gro->ptrlist)) return; prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, 0); if (prim->type != GL2PS_TRIANGLE) return; gl2psFillTriangleFromPrimitive (&t, prim, GL_TRUE); if (t.prop & T_CONST_COLOR && t.prop & T_ALPHA_LESS_1) { gro->gsno = gl2ps->extgs_stack++; gro->gsobjno = gl2ps->objects_stack++; } else if (t.prop & T_CONST_COLOR && t.prop & T_VAR_ALPHA) { gro->gsno = gl2ps->extgs_stack++; gro->gsobjno = gl2ps->objects_stack++; gro->trgroupno = gl2ps->trgroupobjects_stack++; gro->trgroupobjno = gl2ps->objects_stack++; gro->maskshno = gl2ps->mshader_stack++; gro->maskshobjno = gl2ps->objects_stack++; } else if (t.prop & T_VAR_COLOR && t.prop & T_ALPHA_1) { gro->shno = gl2ps->shader_stack++; gro->shobjno = gl2ps->objects_stack++; } else if (t.prop & T_VAR_COLOR && t.prop & T_ALPHA_LESS_1) { gro->gsno = gl2ps->extgs_stack++; gro->gsobjno = gl2ps->objects_stack++; gro->shno = gl2ps->shader_stack++; gro->shobjno = gl2ps->objects_stack++; } else if (t.prop & T_VAR_COLOR && t.prop & T_VAR_ALPHA) { gro->gsno = gl2ps->extgs_stack++; gro->gsobjno = gl2ps->objects_stack++; gro->shno = gl2ps->shader_stack++; gro->shobjno = gl2ps->objects_stack++; gro->trgroupno = gl2ps->trgroupobjects_stack++; gro->trgroupobjno = gl2ps->objects_stack++; gro->maskshno = gl2ps->mshader_stack++; gro->maskshobjno = gl2ps->objects_stack++; } } /* Main stream data */ static void gl2psPDFgroupListWriteMainStream (void) { int i, j, lastel; GL2PSprimitive *prim = NULL, *prev = NULL; GL2PSpdfgroup *gro; GL2PStriangle t; if (!gl2ps->pdfgrouplist) return; for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); lastel = gl2psListNbr (gro->ptrlist) - 1; if (lastel < 0) continue; prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, 0); switch (prim->type) { case GL2PS_POINT: gl2ps->streamlength += gl2psPrintf ("1 J\n"); gl2ps->streamlength += gl2psPrintPDFLineWidth (prim->width); gl2ps->streamlength += gl2psPrintPDFStrokeColor (prim->verts[0].rgba); for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2ps->streamlength += gl2psPrintf ("%f %f m %f %f l\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1], prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } gl2ps->streamlength += gl2psPrintf ("S\n"); gl2ps->streamlength += gl2psPrintf ("0 J\n"); break; case GL2PS_LINE: /* We try to use as few paths as possible to draw lines, in order to get nice stippling even when the individual segments are smaller than the stipple */ gl2ps->streamlength += gl2psPrintPDFLineWidth (prim->width); gl2ps->streamlength += gl2psPrintPDFStrokeColor (prim->verts[0].rgba); gl2ps->streamlength += gl2psPrintPostScriptDash (prim->pattern, prim->factor, "d"); /* start new path */ gl2ps->streamlength += gl2psPrintf ("%f %f m\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1]); for (j = 1; j <= lastel; ++j) { prev = prim; prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); if (!gl2psSamePosition (prim->verts[0].xyz, prev->verts[1].xyz)) { /* the starting point of the new segment does not match the end point of the previous line, so we end the current path and start a new one */ gl2ps->streamlength += gl2psPrintf ("%f %f l\n", prev->verts[1].xyz[0], prev->verts[1].xyz[1]); gl2ps->streamlength += gl2psPrintf ("%f %f m\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } else { /* the two segements are connected, so we just append to the current path */ gl2ps->streamlength += gl2psPrintf ("%f %f l\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } } /* end last path */ gl2ps->streamlength += gl2psPrintf ("%f %f l\n", prim->verts[1].xyz[0], prim->verts[1].xyz[1]); gl2ps->streamlength += gl2psPrintf ("S\n"); break; case GL2PS_TRIANGLE: gl2psFillTriangleFromPrimitive (&t, prim, GL_TRUE); gl2psSortOutTrianglePDFgroup (gro); /* No alpha and const color: Simple PDF draw orders */ if (t.prop & T_CONST_COLOR && t.prop & T_ALPHA_1) { gl2ps->streamlength += gl2psPrintPDFFillColor (t.vertex[0].rgba); for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2psFillTriangleFromPrimitive (&t, prim, GL_FALSE); gl2ps->streamlength += gl2psPrintf ("%f %f m\n" "%f %f l\n" "%f %f l\n" "h f\n", t.vertex[0].xyz[0], t.vertex[0].xyz[1], t.vertex[1].xyz[0], t.vertex[1].xyz[1], t.vertex[2].xyz[0], t.vertex[2].xyz[1]); } } /* Const alpha < 1 and const color: Simple PDF draw orders and an extra extended Graphics State for the alpha const */ else if (t.prop & T_CONST_COLOR && t.prop & T_ALPHA_LESS_1) { gl2ps->streamlength += gl2psPrintf ("q\n" "/GS%d gs\n", gro->gsno); gl2ps->streamlength += gl2psPrintPDFFillColor (prim->verts[0].rgba); for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2psFillTriangleFromPrimitive (&t, prim, GL_FALSE); gl2ps->streamlength += gl2psPrintf ("%f %f m\n" "%f %f l\n" "%f %f l\n" "h f\n", t.vertex[0].xyz[0], t.vertex[0].xyz[1], t.vertex[1].xyz[0], t.vertex[1].xyz[1], t.vertex[2].xyz[0], t.vertex[2].xyz[1]); } gl2ps->streamlength += gl2psPrintf ("Q\n"); } /* Variable alpha and const color: Simple PDF draw orders and an extra extended Graphics State + Xobject + Shader object for the alpha mask */ else if (t.prop & T_CONST_COLOR && t.prop & T_VAR_ALPHA) { gl2ps->streamlength += gl2psPrintf ("q\n" "/GS%d gs\n" "/TrG%d Do\n", gro->gsno, gro->trgroupno); gl2ps->streamlength += gl2psPrintPDFFillColor (prim->verts[0].rgba); for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2psFillTriangleFromPrimitive (&t, prim, GL_FALSE); gl2ps->streamlength += gl2psPrintf ("%f %f m\n" "%f %f l\n" "%f %f l\n" "h f\n", t.vertex[0].xyz[0], t.vertex[0].xyz[1], t.vertex[1].xyz[0], t.vertex[1].xyz[1], t.vertex[2].xyz[0], t.vertex[2].xyz[1]); } gl2ps->streamlength += gl2psPrintf ("Q\n"); } /* Variable color and no alpha: Shader Object for the colored triangle(s) */ else if (t.prop & T_VAR_COLOR && t.prop & T_ALPHA_1) { gl2ps->streamlength += gl2psPrintf ("/Sh%d sh\n", gro->shno); } /* Variable color and const alpha < 1: Shader Object for the colored triangle(s) and an extra extended Graphics State for the alpha const */ else if (t.prop & T_VAR_COLOR && t.prop & T_ALPHA_LESS_1) { gl2ps->streamlength += gl2psPrintf ("q\n" "/GS%d gs\n" "/Sh%d sh\n" "Q\n", gro->gsno, gro->shno); } /* Variable alpha and color: Shader Object for the colored triangle(s) and an extra extended Graphics State + Xobject + Shader object for the alpha mask */ else if (t.prop & T_VAR_COLOR && t.prop & T_VAR_ALPHA) { gl2ps->streamlength += gl2psPrintf ("q\n" "/GS%d gs\n" "/TrG%d Do\n" "/Sh%d sh\n" "Q\n", gro->gsno, gro->trgroupno, gro->shno); } break; case GL2PS_PIXMAP: for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2psPutPDFImage (prim->data.image, gro->imno, prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } break; case GL2PS_TEXT: for (j = 0; j <= lastel; ++j) { prim = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2ps->streamlength += gl2psPrintPDFFillColor (prim->verts[0].rgba); gl2psPutPDFText (prim->data.text, gro->fontno, prim->verts[0].xyz[0], prim->verts[0].xyz[1]); } break; default: break; } } } /* Graphics State names */ static int gl2psPDFgroupListWriteGStateResources (void) { GL2PSpdfgroup *gro; int offs = 0; int i; offs += fprintf (gl2ps->stream, "/ExtGState\n" "<<\n" "/GSa 7 0 R\n"); for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); if (gro->gsno >= 0) offs += fprintf (gl2ps->stream, "/GS%d %d 0 R\n", gro->gsno, gro->gsobjno); } offs += fprintf (gl2ps->stream, ">>\n"); return offs; } /* Main Shader names */ static int gl2psPDFgroupListWriteShaderResources (void) { GL2PSpdfgroup *gro; int offs = 0; int i; offs += fprintf (gl2ps->stream, "/Shading\n" "<<\n"); for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); if (gro->shno >= 0) offs += fprintf (gl2ps->stream, "/Sh%d %d 0 R\n", gro->shno, gro->shobjno); if (gro->maskshno >= 0) offs += fprintf (gl2ps->stream, "/TrSh%d %d 0 R\n", gro->maskshno, gro->maskshobjno); } offs += fprintf (gl2ps->stream, ">>\n"); return offs; } /* Images & Mask Shader XObject names */ static int gl2psPDFgroupListWriteXObjectResources (void) { int i; GL2PSprimitive *p = NULL; GL2PSpdfgroup *gro; int offs = 0; offs += fprintf (gl2ps->stream, "/XObject\n" "<<\n"); for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); if (!gl2psListNbr (gro->ptrlist)) continue; p = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, 0); switch (p->type) { case GL2PS_PIXMAP: gro->imobjno = gl2ps->objects_stack++; if (GL_RGBA == p->data.image->format) /* reserve one object for image mask */ gl2ps->objects_stack++; offs += fprintf (gl2ps->stream, "/Im%d %d 0 R\n", gro->imno, gro->imobjno); case GL2PS_TRIANGLE: if (gro->trgroupno >= 0) offs += fprintf (gl2ps->stream, "/TrG%d %d 0 R\n", gro->trgroupno, gro->trgroupobjno); break; default: break; } } offs += fprintf (gl2ps->stream, ">>\n"); return offs; } /* Font names */ static int gl2psPDFgroupListWriteFontResources (void) { int i; GL2PSpdfgroup *gro; int offs = 0; offs += fprintf (gl2ps->stream, "/Font\n<<\n"); for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); if (gro->fontno < 0) continue; gro->fontobjno = gl2ps->objects_stack++; offs += fprintf (gl2ps->stream, "/F%d %d 0 R\n", gro->fontno, gro->fontobjno); } offs += fprintf (gl2ps->stream, ">>\n"); return offs; } static void gl2psPDFgroupListDelete (void) { int i; GL2PSpdfgroup *gro = NULL; if (!gl2ps->pdfgrouplist) return; for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); gl2psListDelete (gro->ptrlist); } gl2psListDelete (gl2ps->pdfgrouplist); gl2ps->pdfgrouplist = NULL; } /* Print 1st PDF object - file info */ static int gl2psPrintPDFInfo (void) { int offs; time_t now; struct tm *newtime; time (&now); newtime = gmtime (&now); offs = fprintf (gl2ps->stream, "1 0 obj\n" "<<\n" "/Title (%s)\n" "/Creator (GL2PS %d.%d.%d%s, %s)\n" "/Producer (%s)\n", gl2ps->title, GL2PS_MAJOR_VERSION, GL2PS_MINOR_VERSION, GL2PS_PATCH_VERSION, GL2PS_EXTRA_VERSION, GL2PS_COPYRIGHT, gl2ps->producer); if (!newtime) { offs += fprintf (gl2ps->stream, ">>\n" "endobj\n"); return offs; } offs += fprintf (gl2ps->stream, "/CreationDate (D:%d%02d%02d%02d%02d%02d)\n" ">>\n" "endobj\n", newtime->tm_year + 1900, newtime->tm_mon + 1, newtime->tm_mday, newtime->tm_hour, newtime->tm_min, newtime->tm_sec); return offs; } /* Create catalog and page structure - 2nd and 3th PDF object */ static int gl2psPrintPDFCatalog (void) { return fprintf (gl2ps->stream, "2 0 obj\n" "<<\n" "/Type /Catalog\n" "/Pages 3 0 R\n" ">>\n" "endobj\n"); } static int gl2psPrintPDFPages (void) { return fprintf (gl2ps->stream, "3 0 obj\n" "<<\n" "/Type /Pages\n" "/Kids [6 0 R]\n" "/Count 1\n" ">>\n" "endobj\n"); } /* Open stream for data - graphical objects, fonts etc. PDF object 4 */ static int gl2psOpenPDFDataStream (void) { int offs = 0; offs += fprintf (gl2ps->stream, "4 0 obj\n" "<<\n" "/Length 5 0 R\n"); offs += gl2psPrintPDFCompressorType (); offs += fprintf (gl2ps->stream, ">>\n" "stream\n"); return offs; } /* Stream setup - Graphics state, fill background if allowed */ static int gl2psOpenPDFDataStreamWritePreface (void) { int offs; offs = gl2psPrintf ("/GSa gs\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { offs += gl2psPrintPDFFillColor (gl2ps->bgcolor); offs += gl2psPrintf ("%d %d %d %d re\n", (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3]); offs += gl2psPrintf ("f\n"); } return offs; } /* Use the functions above to create the first part of the PDF*/ static void gl2psPrintPDFHeader (void) { int offs = 0; gl2ps->pdfprimlist = gl2psListCreate (500, 500, sizeof (GL2PSprimitive *)); gl2psPDFstacksInit (); gl2ps->xreflist = (int *) gl2psMalloc (sizeof (int) * gl2ps->objects_stack); #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { gl2psSetupCompress (); } #endif gl2ps->xreflist[0] = 0; offs += fprintf (gl2ps->stream, "%%PDF-1.4\n"); gl2ps->xreflist[1] = offs; offs += gl2psPrintPDFInfo (); gl2ps->xreflist[2] = offs; offs += gl2psPrintPDFCatalog (); gl2ps->xreflist[3] = offs; offs += gl2psPrintPDFPages (); gl2ps->xreflist[4] = offs; offs += gl2psOpenPDFDataStream (); gl2ps->xreflist[5] = offs; /* finished in gl2psPrintPDFFooter */ gl2ps->streamlength = gl2psOpenPDFDataStreamWritePreface (); } /* The central primitive drawing */ static void gl2psPrintPDFPrimitive (void *data) { GL2PSprimitive *prim = *(GL2PSprimitive **) data; if ((gl2ps->options & GL2PS_OCCLUSION_CULL) && prim->culled) return; prim = gl2psCopyPrimitive (prim); /* deep copy */ gl2psListAdd (gl2ps->pdfprimlist, &prim); } /* close stream and ... */ static int gl2psClosePDFDataStream (void) { int offs = 0; #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { if (Z_OK != gl2psDeflate ()) gl2psMsg (GL2PS_ERROR, "Zlib deflate error"); else fwrite (gl2ps->compress->dest, gl2ps->compress->destLen, 1, gl2ps->stream); gl2ps->streamlength += gl2ps->compress->destLen; offs += gl2ps->streamlength; gl2psFreeCompress (); } #endif offs += fprintf (gl2ps->stream, "endstream\n" "endobj\n"); return offs; } /* ... write the now known length object */ static int gl2psPrintPDFDataStreamLength (int val) { return fprintf (gl2ps->stream, "5 0 obj\n" "%d\n" "endobj\n", val); } /* Put the info created before in PDF objects */ static int gl2psPrintPDFOpenPage (void) { int offs; /* Write fixed part */ offs = fprintf (gl2ps->stream, "6 0 obj\n" "<<\n" "/Type /Page\n" "/Parent 3 0 R\n" "/MediaBox [%d %d %d %d]\n", (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3]); if (gl2ps->options & GL2PS_LANDSCAPE) offs += fprintf (gl2ps->stream, "/Rotate -90\n"); offs += fprintf (gl2ps->stream, "/Contents 4 0 R\n" "/Resources\n" "<<\n" "/ProcSet [/PDF /Text /ImageB /ImageC] %%/ImageI\n"); return offs; /* End fixed part, proceeds in gl2psPDFgroupListWriteVariableResources() */ } static int gl2psPDFgroupListWriteVariableResources (void) { int offs = 0; /* a) Graphics States for shader alpha masks */ offs += gl2psPDFgroupListWriteGStateResources (); /* b) Shader and shader masks */ offs += gl2psPDFgroupListWriteShaderResources (); /* c) XObjects (Images & Shader Masks) */ offs += gl2psPDFgroupListWriteXObjectResources (); /* d) Fonts */ offs += gl2psPDFgroupListWriteFontResources (); /* End resources and page */ offs += fprintf (gl2ps->stream, ">>\n" ">>\n" "endobj\n"); return offs; } /* Standard Graphics State */ static int gl2psPrintPDFGSObject (void) { return fprintf (gl2ps->stream, "7 0 obj\n" "<<\n" "/Type /ExtGState\n" "/SA false\n" "/SM 0.02\n" "/OP false\n" "/op false\n" "/OPM 0\n" "/BG2 /Default\n" "/UCR2 /Default\n" "/TR2 /Default\n" ">>\n" "endobj\n"); } /* Put vertex' edge flag (8bit) and coordinates (32bit) in shader stream */ static int gl2psPrintPDFShaderStreamDataCoord (GL2PSvertex * vertex, size_t (*action) (unsigned long data, size_t size), GLfloat dx, GLfloat dy, GLfloat xmin, GLfloat ymin) { int offs = 0; unsigned long imap; GLfloat diff; double dmax = ~1UL; char edgeflag = 0; /* FIXME: temp bux fix for 64 bit archs: */ if (sizeof (unsigned long) == 8) dmax = dmax - 2048.; offs += (*action) (edgeflag, 1); /* The Shader stream in PDF requires to be in a 'big-endian' order */ if (GL2PS_ZERO (dx * dy)) { offs += (*action) (0, 4); offs += (*action) (0, 4); } else { diff = (vertex->xyz[0] - xmin) / dx; if (diff > 1) diff = 1.0F; else if (diff < 0) diff = 0.0F; imap = (unsigned long) (diff * dmax); offs += (*action) (imap, 4); diff = (vertex->xyz[1] - ymin) / dy; if (diff > 1) diff = 1.0F; else if (diff < 0) diff = 0.0F; imap = (unsigned long) (diff * dmax); offs += (*action) (imap, 4); } return offs; } /* Put vertex' rgb value (8bit for every component) in shader stream */ static int gl2psPrintPDFShaderStreamDataRGB (GL2PSvertex * vertex, size_t (*action) (unsigned long data, size_t size)) { int offs = 0; unsigned long imap; double dmax = ~1UL; /* FIXME: temp bux fix for 64 bit archs: */ if (sizeof (unsigned long) == 8) dmax = dmax - 2048.; imap = (unsigned long) ((vertex->rgba[0]) * dmax); offs += (*action) (imap, 1); imap = (unsigned long) ((vertex->rgba[1]) * dmax); offs += (*action) (imap, 1); imap = (unsigned long) ((vertex->rgba[2]) * dmax); offs += (*action) (imap, 1); return offs; } /* Put vertex' alpha (8/16bit) in shader stream */ static int gl2psPrintPDFShaderStreamDataAlpha (GL2PSvertex * vertex, size_t (*action) (unsigned long data, size_t size), int sigbyte) { int offs = 0; unsigned long imap; double dmax = ~1UL; /* FIXME: temp bux fix for 64 bit archs: */ if (sizeof (unsigned long) == 8) dmax = dmax - 2048.; if (sigbyte != 8 && sigbyte != 16) sigbyte = 8; sigbyte /= 8; imap = (unsigned long) ((vertex->rgba[3]) * dmax); offs += (*action) (imap, sigbyte); return offs; } /* Put a triangles raw data in shader stream */ static int gl2psPrintPDFShaderStreamData (GL2PStriangle * triangle, GLfloat dx, GLfloat dy, GLfloat xmin, GLfloat ymin, size_t (*action) (unsigned long data, size_t size), int gray) { int i, offs = 0; GL2PSvertex v; if (gray && gray != 8 && gray != 16) gray = 8; for (i = 0; i < 3; ++i) { offs += gl2psPrintPDFShaderStreamDataCoord (&triangle->vertex[i], action, dx, dy, xmin, ymin); if (gray) { v = triangle->vertex[i]; offs += gl2psPrintPDFShaderStreamDataAlpha (&v, action, gray); } else { offs += gl2psPrintPDFShaderStreamDataRGB (&triangle->vertex[i], action); } } return offs; } static void gl2psPDFRectHull (GLfloat * xmin, GLfloat * xmax, GLfloat * ymin, GLfloat * ymax, GL2PStriangle * triangles, int cnt) { int i, j; *xmin = triangles[0].vertex[0].xyz[0]; *xmax = triangles[0].vertex[0].xyz[0]; *ymin = triangles[0].vertex[0].xyz[1]; *ymax = triangles[0].vertex[0].xyz[1]; for (i = 0; i < cnt; ++i) { for (j = 0; j < 3; ++j) { if (*xmin > triangles[i].vertex[j].xyz[0]) *xmin = triangles[i].vertex[j].xyz[0]; if (*xmax < triangles[i].vertex[j].xyz[0]) *xmax = triangles[i].vertex[j].xyz[0]; if (*ymin > triangles[i].vertex[j].xyz[1]) *ymin = triangles[i].vertex[j].xyz[1]; if (*ymax < triangles[i].vertex[j].xyz[1]) *ymax = triangles[i].vertex[j].xyz[1]; } } } /* Writes shaded triangle gray == 0 means write RGB triangles gray == 8 8bit-grayscale (for alpha masks) gray == 16 16bit-grayscale (for alpha masks) */ static int gl2psPrintPDFShader (int obj, GL2PStriangle * triangles, int size, int gray) { int i, offs = 0, vertexbytes, done = 0; GLfloat xmin, xmax, ymin, ymax; switch (gray) { case 0: vertexbytes = 1 + 4 + 4 + 1 + 1 + 1; break; case 8: vertexbytes = 1 + 4 + 4 + 1; break; case 16: vertexbytes = 1 + 4 + 4 + 2; break; default: gray = 8; vertexbytes = 1 + 4 + 4 + 1; break; } gl2psPDFRectHull (&xmin, &xmax, &ymin, &ymax, triangles, size); offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<< " "/ShadingType 4 " "/ColorSpace %s " "/BitsPerCoordinate 32 " "/BitsPerComponent %d " "/BitsPerFlag 8 " "/Decode [%f %f %f %f 0 1 %s] ", obj, (gray) ? "/DeviceGray" : "/DeviceRGB", (gray) ? gray : 8, xmin, xmax, ymin, ymax, (gray) ? "" : "0 1 0 1"); #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { gl2psAllocCompress (vertexbytes * size * 3); for (i = 0; i < size; ++i) gl2psPrintPDFShaderStreamData (&triangles[i], xmax - xmin, ymax - ymin, xmin, ymin, gl2psWriteBigEndianCompress, gray); if (Z_OK == gl2psDeflate () && 23 + gl2ps->compress->destLen < gl2ps->compress->srcLen) { offs += gl2psPrintPDFCompressorType (); offs += fprintf (gl2ps->stream, "/Length %d " ">>\n" "stream\n", (int) gl2ps->compress->destLen); offs += gl2ps->compress->destLen * fwrite (gl2ps->compress->dest, gl2ps->compress->destLen, 1, gl2ps->stream); done = 1; } gl2psFreeCompress (); } #endif if (!done) { /* no compression, or too long after compression, or compress error -> write non-compressed entry */ offs += fprintf (gl2ps->stream, "/Length %d " ">>\n" "stream\n", vertexbytes * 3 * size); for (i = 0; i < size; ++i) offs += gl2psPrintPDFShaderStreamData (&triangles[i], xmax - xmin, ymax - ymin, xmin, ymin, gl2psWriteBigEndian, gray); } offs += fprintf (gl2ps->stream, "\nendstream\n" "endobj\n"); return offs; } /* Writes a XObject for a shaded triangle mask */ static int gl2psPrintPDFShaderMask (int obj, int childobj) { int offs = 0, len; offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<<\n" "/Type /XObject\n" "/Subtype /Form\n" "/BBox [ %d %d %d %d ]\n" "/Group \n<<\n/S /Transparency /CS /DeviceRGB\n" ">>\n", obj, (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3]); len = (childobj > 0) ? strlen ("/TrSh sh\n") + (int) log10 ((double) childobj) + 1 : strlen ("/TrSh0 sh\n"); offs += fprintf (gl2ps->stream, "/Length %d\n" ">>\n" "stream\n", len); offs += fprintf (gl2ps->stream, "/TrSh%d sh\n", childobj); offs += fprintf (gl2ps->stream, "endstream\n" "endobj\n"); return offs; } /* Writes a Extended graphics state for a shaded triangle mask if simplealpha ist true the childobj argument is ignored and a /ca statement will be written instead */ static int gl2psPrintPDFShaderExtGS (int obj, int childobj) { int offs = 0; offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<<\n", obj); offs += fprintf (gl2ps->stream, "/SMask << /S /Alpha /G %d 0 R >> ", childobj); offs += fprintf (gl2ps->stream, ">>\n" "endobj\n"); return offs; } /* a simple graphics state */ static int gl2psPrintPDFShaderSimpleExtGS (int obj, GLfloat alpha) { int offs = 0; offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<<\n" "/ca %g" ">>\n" "endobj\n", obj, alpha); return offs; } /* Similar groups of functions for pixmaps and text */ static int gl2psPrintPDFPixmapStreamData (GL2PSimage * im, size_t (*action) (unsigned long data, size_t size), int gray) { int x, y; GLfloat r, g, b, a; if (im->format != GL_RGBA && gray) return 0; if (gray && gray != 8 && gray != 16) gray = 8; gray /= 8; for (y = 0; y < im->height; ++y) { for (x = 0; x < im->width; ++x) { a = gl2psGetRGB (im, x, y, &r, &g, &b); if (im->format == GL_RGBA && gray) { (*action) ((unsigned long) (a * 255) << 24, gray); } else { (*action) ((unsigned long) (r * 255) << 24, 1); (*action) ((unsigned long) (g * 255) << 24, 1); (*action) ((unsigned long) (b * 255) << 24, 1); } } } switch (gray) { case 0: return 3 * im->width * im->height; case 1: return im->width * im->height; case 2: return 2 * im->width * im->height; default: return 3 * im->width * im->height; } } static int gl2psPrintPDFPixmap (int obj, int childobj, GL2PSimage * im, int gray) { int offs = 0, done = 0, sigbytes = 3; if (gray && gray != 8 && gray != 16) gray = 8; if (gray) sigbytes = gray / 8; offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<<\n" "/Type /XObject\n" "/Subtype /Image\n" "/Width %d\n" "/Height %d\n" "/ColorSpace %s \n" "/BitsPerComponent 8\n", obj, (int) im->width, (int) im->height, (gray) ? "/DeviceGray" : "/DeviceRGB"); if (GL_RGBA == im->format && gray == 0) { offs += fprintf (gl2ps->stream, "/SMask %d 0 R\n", childobj); } #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { gl2psAllocCompress ((int) (im->width * im->height * sigbytes)); gl2psPrintPDFPixmapStreamData (im, gl2psWriteBigEndianCompress, gray); if (Z_OK == gl2psDeflate () && 23 + gl2ps->compress->destLen < gl2ps->compress->srcLen) { offs += gl2psPrintPDFCompressorType (); offs += fprintf (gl2ps->stream, "/Length %d " ">>\n" "stream\n", (int) gl2ps->compress->destLen); offs += gl2ps->compress->destLen * fwrite (gl2ps->compress->dest, gl2ps->compress->destLen, 1, gl2ps->stream); done = 1; } gl2psFreeCompress (); } #endif if (!done) { /* no compression, or too long after compression, or compress error -> write non-compressed entry */ offs += fprintf (gl2ps->stream, "/Length %d " ">>\n" "stream\n", (int) (im->width * im->height * sigbytes)); offs += gl2psPrintPDFPixmapStreamData (im, gl2psWriteBigEndian, gray); } offs += fprintf (gl2ps->stream, "\nendstream\n" "endobj\n"); return offs; } static int gl2psPrintPDFText (int obj, GL2PSstring * s, int fontnumber) { int offs = 0; offs += fprintf (gl2ps->stream, "%d 0 obj\n" "<<\n" "/Type /Font\n" "/Subtype /Type1\n" "/Name /F%d\n" "/BaseFont /%s\n" "/Encoding /MacRomanEncoding\n" ">>\n" "endobj\n", obj, fontnumber, s->fontname); return offs; } /* Write the physical objects */ static int gl2psPDFgroupListWriteObjects (int entryoffs) { int i, j; GL2PSprimitive *p = NULL; GL2PSpdfgroup *gro; int offs = entryoffs; GL2PStriangle *triangles; int size = 0; if (!gl2ps->pdfgrouplist) return offs; for (i = 0; i < gl2psListNbr (gl2ps->pdfgrouplist); ++i) { gro = (GL2PSpdfgroup *) gl2psListPointer (gl2ps->pdfgrouplist, i); if (!gl2psListNbr (gro->ptrlist)) continue; p = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, 0); switch (p->type) { case GL2PS_POINT: break; case GL2PS_LINE: break; case GL2PS_TRIANGLE: size = gl2psListNbr (gro->ptrlist); triangles = (GL2PStriangle *) gl2psMalloc (sizeof (GL2PStriangle) * size); for (j = 0; j < size; ++j) { p = *(GL2PSprimitive **) gl2psListPointer (gro->ptrlist, j); gl2psFillTriangleFromPrimitive (&triangles[j], p, GL_TRUE); } if (triangles[0].prop & T_VAR_COLOR) { gl2ps->xreflist[gro->shobjno] = offs; offs += gl2psPrintPDFShader (gro->shobjno, triangles, size, 0); } if (triangles[0].prop & T_ALPHA_LESS_1) { gl2ps->xreflist[gro->gsobjno] = offs; offs += gl2psPrintPDFShaderSimpleExtGS (gro->gsobjno, triangles[0].vertex[0].rgba[3]); } if (triangles[0].prop & T_VAR_ALPHA) { gl2ps->xreflist[gro->gsobjno] = offs; offs += gl2psPrintPDFShaderExtGS (gro->gsobjno, gro->trgroupobjno); gl2ps->xreflist[gro->trgroupobjno] = offs; offs += gl2psPrintPDFShaderMask (gro->trgroupobjno, gro->maskshno); gl2ps->xreflist[gro->maskshobjno] = offs; offs += gl2psPrintPDFShader (gro->maskshobjno, triangles, size, 8); } gl2psFree (triangles); break; case GL2PS_PIXMAP: gl2ps->xreflist[gro->imobjno] = offs; offs += gl2psPrintPDFPixmap (gro->imobjno, gro->imobjno + 1, p->data.image, 0); if (p->data.image->format == GL_RGBA) { gl2ps->xreflist[gro->imobjno + 1] = offs; offs += gl2psPrintPDFPixmap (gro->imobjno + 1, -1, p->data.image, 8); } break; case GL2PS_TEXT: gl2ps->xreflist[gro->fontobjno] = offs; offs += gl2psPrintPDFText (gro->fontobjno, p->data.text, gro->fontno); break; case GL2PS_SPECIAL: /* alignment contains the format for which the special output text is intended */ if (p->data.text->alignment == GL2PS_PDF) offs += fprintf (gl2ps->stream, "%s\n", p->data.text->str); break; default: break; } } return offs; } /* All variable data has been written at this point and all required functioninality has been gathered, so we can write now file footer with cross reference table and trailer */ static void gl2psPrintPDFFooter (void) { int i, offs; gl2psPDFgroupListInit (); gl2psPDFgroupListWriteMainStream (); offs = gl2ps->xreflist[5] + gl2ps->streamlength; offs += gl2psClosePDFDataStream (); gl2ps->xreflist[5] = offs; offs += gl2psPrintPDFDataStreamLength (gl2ps->streamlength); gl2ps->xreflist[6] = offs; gl2ps->streamlength = 0; offs += gl2psPrintPDFOpenPage (); offs += gl2psPDFgroupListWriteVariableResources (); gl2ps->xreflist = (int *) gl2psRealloc (gl2ps->xreflist, sizeof (int) * (gl2ps->objects_stack + 1)); gl2ps->xreflist[7] = offs; offs += gl2psPrintPDFGSObject (); gl2ps->xreflist[8] = offs; gl2ps->xreflist[gl2ps->objects_stack] = gl2psPDFgroupListWriteObjects (gl2ps->xreflist[8]); /* Start cross reference table. The file has to been opened in binary mode to preserve the 20 digit string length! */ fprintf (gl2ps->stream, "xref\n" "0 %d\n" "%010d 65535 f \n", gl2ps->objects_stack, 0); for (i = 1; i < gl2ps->objects_stack; ++i) fprintf (gl2ps->stream, "%010d 00000 n \n", gl2ps->xreflist[i]); fprintf (gl2ps->stream, "trailer\n" "<<\n" "/Size %d\n" "/Info 1 0 R\n" "/Root 2 0 R\n" ">>\n" "startxref\n%d\n" "%%%%EOF\n", gl2ps->objects_stack, gl2ps->xreflist[gl2ps->objects_stack]); /* Free auxiliary lists and arrays */ gl2psFree (gl2ps->xreflist); gl2psListAction (gl2ps->pdfprimlist, gl2psFreePrimitive); gl2psListDelete (gl2ps->pdfprimlist); gl2psPDFgroupListDelete (); #if defined(GL2PS_HAVE_ZLIB) if (gl2ps->options & GL2PS_COMPRESS) { gl2psFreeCompress (); gl2psFree (gl2ps->compress); gl2ps->compress = NULL; } #endif } /* PDF begin viewport */ static void gl2psPrintPDFBeginViewport (GLint viewport[4]) { int offs = 0; GLint index; GLfloat rgba[4]; int x = viewport[0], y = viewport[1], w = viewport[2], h = viewport[3]; glRenderMode (GL_FEEDBACK); if (gl2ps->header) { gl2psPrintPDFHeader (); gl2ps->header = GL_FALSE; } offs += gl2psPrintf ("q\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { if (gl2ps->colormode == GL_RGBA || gl2ps->colorsize == 0) { glGetFloatv (GL_COLOR_CLEAR_VALUE, rgba); } else { glGetIntegerv (GL_INDEX_CLEAR_VALUE, &index); rgba[0] = gl2ps->colormap[index][0]; rgba[1] = gl2ps->colormap[index][1]; rgba[2] = gl2ps->colormap[index][2]; rgba[3] = 1.0F; } offs += gl2psPrintPDFFillColor (rgba); offs += gl2psPrintf ("%d %d %d %d re\n" "W\n" "f\n", x, y, w, h); } else { offs += gl2psPrintf ("%d %d %d %d re\n" "W\n" "n\n", x, y, w, h); } gl2ps->streamlength += offs; } static GLint gl2psPrintPDFEndViewport (void) { GLint res; res = gl2psPrintPrimitives (); gl2ps->streamlength += gl2psPrintf ("Q\n"); return res; } static void gl2psPrintPDFFinalPrimitive (void) { } /* definition of the PDF backend */ static GL2PSbackend gl2psPDF = { gl2psPrintPDFHeader, gl2psPrintPDFFooter, gl2psPrintPDFBeginViewport, gl2psPrintPDFEndViewport, gl2psPrintPDFPrimitive, gl2psPrintPDFFinalPrimitive, "pdf", "Portable Document Format" }; /********************************************************************* * * SVG routines * *********************************************************************/ static void gl2psSVGGetCoordsAndColors (int n, GL2PSvertex * verts, GL2PSxyz * xyz, GL2PSrgba * rgba) { int i, j; for (i = 0; i < n; i++) { xyz[i][0] = verts[i].xyz[0]; xyz[i][1] = gl2ps->viewport[3] - verts[i].xyz[1]; xyz[i][2] = 0.0F; for (j = 0; j < 4; j++) rgba[i][j] = verts[i].rgba[j]; } } static void gl2psSVGGetColorString (GL2PSrgba rgba, char str[32]) { int r = (int) (255. * rgba[0]); int g = (int) (255. * rgba[1]); int b = (int) (255. * rgba[2]); int rc = (r < 0) ? 0 : (r > 255) ? 255 : r; int gc = (g < 0) ? 0 : (g > 255) ? 255 : g; int bc = (b < 0) ? 0 : (b > 255) ? 255 : b; sprintf (str, "#%2.2x%2.2x%2.2x", rc, gc, bc); } static void gl2psPrintSVGHeader (void) { int x, y, width, height; char col[32]; time_t now; time (&now); if (gl2ps->options & GL2PS_LANDSCAPE) { x = (int) gl2ps->viewport[1]; y = (int) gl2ps->viewport[0]; width = (int) gl2ps->viewport[3]; height = (int) gl2ps->viewport[2]; } else { x = (int) gl2ps->viewport[0]; y = (int) gl2ps->viewport[1]; width = (int) gl2ps->viewport[2]; height = (int) gl2ps->viewport[3]; } /* Compressed SVG files (.svgz) are simply gzipped SVG files */ gl2psPrintGzipHeader (); gl2psPrintf ("\n"); gl2psPrintf ("\n", width, height, x, y, width, height); gl2psPrintf ("%s\n", gl2ps->title); gl2psPrintf ("\n"); gl2psPrintf ("Creator: GL2PS %d.%d.%d%s, %s\n" "For: %s\n" "CreationDate: %s", GL2PS_MAJOR_VERSION, GL2PS_MINOR_VERSION, GL2PS_PATCH_VERSION, GL2PS_EXTRA_VERSION, GL2PS_COPYRIGHT, gl2ps->producer, ctime (&now)); gl2psPrintf ("\n"); gl2psPrintf ("\n"); gl2psPrintf ("\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { gl2psSVGGetColorString (gl2ps->bgcolor, col); gl2psPrintf ("\n", col, (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3], (int) gl2ps->viewport[0], (int) gl2ps->viewport[3]); } /* group all the primitives and disable antialiasing */ gl2psPrintf ("\n"); } static void gl2psPrintSVGSmoothTriangle (GL2PSxyz xyz[3], GL2PSrgba rgba[3]) { int i; GL2PSxyz xyz2[3]; GL2PSrgba rgba2[3]; char col[32]; /* Apparently there is no easy way to do Gouraud shading in SVG without explicitly pre-defining gradients, so for now we just do recursive subdivision */ if (gl2psSameColorThreshold (3, rgba, gl2ps->threshold)) { gl2psSVGGetColorString (rgba[0], col); gl2psPrintf ("\n", xyz[0][0], xyz[0][1], xyz[1][0], xyz[1][1], xyz[2][0], xyz[2][1]); } else { /* subdivide into 4 subtriangles */ for (i = 0; i < 3; i++) { xyz2[0][i] = xyz[0][i]; xyz2[1][i] = 0.5f * (xyz[0][i] + xyz[1][i]); xyz2[2][i] = 0.5f * (xyz[0][i] + xyz[2][i]); } for (i = 0; i < 4; i++) { rgba2[0][i] = rgba[0][i]; rgba2[1][i] = 0.5f * (rgba[0][i] + rgba[1][i]); rgba2[2][i] = 0.5f * (rgba[0][i] + rgba[2][i]); } gl2psPrintSVGSmoothTriangle (xyz2, rgba2); for (i = 0; i < 3; i++) { xyz2[0][i] = 0.5f * (xyz[0][i] + xyz[1][i]); xyz2[1][i] = xyz[1][i]; xyz2[2][i] = 0.5f * (xyz[1][i] + xyz[2][i]); } for (i = 0; i < 4; i++) { rgba2[0][i] = 0.5f * (rgba[0][i] + rgba[1][i]); rgba2[1][i] = rgba[1][i]; rgba2[2][i] = 0.5f * (rgba[1][i] + rgba[2][i]); } gl2psPrintSVGSmoothTriangle (xyz2, rgba2); for (i = 0; i < 3; i++) { xyz2[0][i] = 0.5f * (xyz[0][i] + xyz[2][i]); xyz2[1][i] = xyz[2][i]; xyz2[2][i] = 0.5f * (xyz[1][i] + xyz[2][i]); } for (i = 0; i < 4; i++) { rgba2[0][i] = 0.5f * (rgba[0][i] + rgba[2][i]); rgba2[1][i] = rgba[2][i]; rgba2[2][i] = 0.5f * (rgba[1][i] + rgba[2][i]); } gl2psPrintSVGSmoothTriangle (xyz2, rgba2); for (i = 0; i < 3; i++) { xyz2[0][i] = 0.5f * (xyz[0][i] + xyz[1][i]); xyz2[1][i] = 0.5f * (xyz[1][i] + xyz[2][i]); xyz2[2][i] = 0.5f * (xyz[0][i] + xyz[2][i]); } for (i = 0; i < 4; i++) { rgba2[0][i] = 0.5f * (rgba[0][i] + rgba[1][i]); rgba2[1][i] = 0.5f * (rgba[1][i] + rgba[2][i]); rgba2[2][i] = 0.5f * (rgba[0][i] + rgba[2][i]); } gl2psPrintSVGSmoothTriangle (xyz2, rgba2); } } static void gl2psPrintSVGDash (GLushort pattern, GLint factor) { int i, n, array[10]; if (!pattern || !factor) return; /* solid line */ gl2psParseStipplePattern (pattern, factor, &n, array); gl2psPrintf ("stroke-dasharray=\""); for (i = 0; i < n; i++) { if (i) gl2psPrintf (","); gl2psPrintf ("%d", array[i]); } gl2psPrintf ("\" "); } static void gl2psEndSVGLine (void) { int i; if (gl2ps->lastvertex.rgba[0] >= 0.) { gl2psPrintf ("%g,%g\"/>\n", gl2ps->lastvertex.xyz[0], gl2ps->viewport[3] - gl2ps->lastvertex.xyz[1]); for (i = 0; i < 3; i++) gl2ps->lastvertex.xyz[i] = -1.; for (i = 0; i < 4; i++) gl2ps->lastvertex.rgba[i] = -1.; } } static void gl2psPrintSVGPixmap (GLfloat x, GLfloat y, GL2PSimage * pixmap) { #if defined(GL2PS_HAVE_LIBPNG) GL2PSlist *png; unsigned char c; int i; /* The only image types supported by the SVG standard are JPEG, PNG and SVG. Here we choose PNG, and since we want to embed the image directly in the SVG stream (and not link to an external image file), we need to encode the pixmap into PNG in memory, then encode it into base64. */ png = gl2psListCreate (pixmap->width * pixmap->height * 3, 1000, sizeof (unsigned char)); gl2psConvertPixmapToPNG (pixmap, png); gl2psListEncodeBase64 (png); gl2psPrintf ("height, pixmap->width, pixmap->height); gl2psPrintf ("xlink:href=\"data:image/png;base64,"); for (i = 0; i < gl2psListNbr (png); i++) { gl2psListRead (png, i, &c); gl2psPrintf ("%c", c); } gl2psPrintf ("\"/>\n"); gl2psListDelete (png); #else (void)x;(void)y;(void)pixmap; // mask unused variables gl2psMsg (GL2PS_WARNING, "GL2PS has to be compiled with PNG support in " "order to embed images in SVG streams"); #endif } static void gl2psPrintSVGPrimitive (void *data) { GL2PSprimitive *prim; GL2PSxyz xyz[4]; GL2PSrgba rgba[4]; char col[32]; int newline; prim = *(GL2PSprimitive **) data; if ((gl2ps->options & GL2PS_OCCLUSION_CULL) && prim->culled) return; /* We try to draw connected lines as a single path to get nice line joins and correct stippling. So if the primitive to print is not a line we must first finish the current line (if any): */ if (prim->type != GL2PS_LINE) gl2psEndSVGLine (); gl2psSVGGetCoordsAndColors (prim->numverts, prim->verts, xyz, rgba); switch (prim->type) { case GL2PS_POINT: gl2psSVGGetColorString (rgba[0], col); gl2psPrintf ("\n", xyz[0][0], xyz[0][1], 0.5 * prim->width); break; case GL2PS_LINE: if (!gl2psSamePosition (gl2ps->lastvertex.xyz, prim->verts[0].xyz) || !gl2psSameColor (gl2ps->lastrgba, prim->verts[0].rgba) || gl2ps->lastlinewidth != prim->width || gl2ps->lastpattern != prim->pattern || gl2ps->lastfactor != prim->factor) { /* End the current line if the new segment does not start where the last one ended, or if the color, the width or the stippling have changed (we will need to use multi-point gradients for smooth-shaded lines) */ gl2psEndSVGLine (); newline = 1; } else { newline = 0; } gl2ps->lastvertex = prim->verts[1]; gl2psSetLastColor (prim->verts[0].rgba); gl2ps->lastlinewidth = prim->width; gl2ps->lastpattern = prim->pattern; gl2ps->lastfactor = prim->factor; if (newline) { gl2psSVGGetColorString (rgba[0], col); gl2psPrintf ("width); if (rgba[0][3] < 1.0F) gl2psPrintf ("stroke-opacity=\"%g\" ", rgba[0][3]); gl2psPrintSVGDash (prim->pattern, prim->factor); gl2psPrintf ("points=\"%g,%g ", xyz[0][0], xyz[0][1]); } else { gl2psPrintf ("%g,%g ", xyz[0][0], xyz[0][1]); } break; case GL2PS_TRIANGLE: gl2psPrintSVGSmoothTriangle (xyz, rgba); break; case GL2PS_QUADRANGLE: gl2psMsg (GL2PS_WARNING, "There should not be any quad left to print"); break; case GL2PS_PIXMAP: gl2psPrintSVGPixmap (xyz[0][0], xyz[0][1], prim->data.image); break; case GL2PS_TEXT: gl2psSVGGetColorString (prim->verts[0].rgba, col); gl2psPrintf ("data.text->fontsize); if (!strcmp (prim->data.text->fontname, "Times-Roman")) gl2psPrintf ("font-family=\"Times\">"); else if (!strcmp (prim->data.text->fontname, "Times-Bold")) gl2psPrintf ("font-family=\"Times\" font-weight=\"bold\">"); else if (!strcmp (prim->data.text->fontname, "Times-Italic")) gl2psPrintf ("font-family=\"Times\" font-style=\"italic\">"); else if (!strcmp (prim->data.text->fontname, "Times-BoldItalic")) gl2psPrintf ("font-family=\"Times\" font-style=\"italic\" font-weight=\"bold\">"); else if (!strcmp (prim->data.text->fontname, "Helvetica-Bold")) gl2psPrintf ("font-family=\"Helvetica\" font-weight=\"bold\">"); else if (!strcmp (prim->data.text->fontname, "Helvetica-Oblique")) gl2psPrintf ("font-family=\"Helvetica\" font-style=\"oblique\">"); else if (!strcmp (prim->data.text->fontname, "Helvetica-BoldOblique")) gl2psPrintf ("font-family=\"Helvetica\" font-style=\"oblique\" font-weight=\"bold\">"); else if (!strcmp (prim->data.text->fontname, "Courier-Bold")) gl2psPrintf ("font-family=\"Courier\" font-weight=\"bold\">"); else if (!strcmp (prim->data.text->fontname, "Courier-Oblique")) gl2psPrintf ("font-family=\"Courier\" font-style=\"oblique\">"); else if (!strcmp (prim->data.text->fontname, "Courier-BoldOblique")) gl2psPrintf ("font-family=\"Courier\" font-style=\"oblique\" font-weight=\"bold\">"); else gl2psPrintf ("font-family=\"%s\">", prim->data.text->fontname); gl2psPrintf ("%s\n", prim->data.text->str); break; case GL2PS_SPECIAL: /* alignment contains the format for which the special output text is intended */ if (prim->data.text->alignment == GL2PS_SVG) gl2psPrintf ("%s\n", prim->data.text->str); break; default: break; } } static void gl2psPrintSVGFooter (void) { gl2psPrintf ("\n"); gl2psPrintf ("\n"); gl2psPrintGzipFooter (); } static void gl2psPrintSVGBeginViewport (GLint viewport[4]) { GLint index; char col[32]; GLfloat rgba[4]; int x = viewport[0], y = viewport[1], w = viewport[2], h = viewport[3]; glRenderMode (GL_FEEDBACK); if (gl2ps->header) { gl2psPrintSVGHeader (); gl2ps->header = GL_FALSE; } if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { if (gl2ps->colormode == GL_RGBA || gl2ps->colorsize == 0) { glGetFloatv (GL_COLOR_CLEAR_VALUE, rgba); } else { glGetIntegerv (GL_INDEX_CLEAR_VALUE, &index); rgba[0] = gl2ps->colormap[index][0]; rgba[1] = gl2ps->colormap[index][1]; rgba[2] = gl2ps->colormap[index][2]; rgba[3] = 1.0F; } gl2psSVGGetColorString (rgba, col); gl2psPrintf ("\n", col, x, gl2ps->viewport[3] - y, x + w, gl2ps->viewport[3] - y, x + w, gl2ps->viewport[3] - (y + h), x, gl2ps->viewport[3] - (y + h)); } gl2psPrintf ("\n", x, y, w, h); gl2psPrintf (" \n", x, gl2ps->viewport[3] - y, x + w, gl2ps->viewport[3] - y, x + w, gl2ps->viewport[3] - (y + h), x, gl2ps->viewport[3] - (y + h)); gl2psPrintf ("\n"); gl2psPrintf ("\n", x, y, w, h); } static GLint gl2psPrintSVGEndViewport (void) { GLint res; res = gl2psPrintPrimitives (); gl2psPrintf ("\n"); return res; } static void gl2psPrintSVGFinalPrimitive (void) { /* End any remaining line, if any */ gl2psEndSVGLine (); } /* definition of the SVG backend */ static GL2PSbackend gl2psSVG = { gl2psPrintSVGHeader, gl2psPrintSVGFooter, gl2psPrintSVGBeginViewport, gl2psPrintSVGEndViewport, gl2psPrintSVGPrimitive, gl2psPrintSVGFinalPrimitive, "svg", "Scalable Vector Graphics" }; /********************************************************************* * * PGF routines * *********************************************************************/ static void gl2psPrintPGFColor (GL2PSrgba rgba) { if (!gl2psSameColor (gl2ps->lastrgba, rgba)) { gl2psSetLastColor (rgba); fprintf (gl2ps->stream, "\\color[rgb]{%f,%f,%f}\n", rgba[0], rgba[1], rgba[2]); } } static void gl2psPrintPGFHeader (void) { time_t now; time (&now); fprintf (gl2ps->stream, "%% Title: %s\n" "%% Creator: GL2PS %d.%d.%d%s, %s\n" "%% For: %s\n" "%% CreationDate: %s", gl2ps->title, GL2PS_MAJOR_VERSION, GL2PS_MINOR_VERSION, GL2PS_PATCH_VERSION, GL2PS_EXTRA_VERSION, GL2PS_COPYRIGHT, gl2ps->producer, ctime (&now)); fprintf (gl2ps->stream, "\\begin{pgfpicture}\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { gl2psPrintPGFColor (gl2ps->bgcolor); fprintf (gl2ps->stream, "\\pgfpathrectanglecorners{" "\\pgfpoint{%dpt}{%dpt}}{\\pgfpoint{%dpt}{%dpt}}\n" "\\pgfusepath{fill}\n", (int) gl2ps->viewport[0], (int) gl2ps->viewport[1], (int) gl2ps->viewport[2], (int) gl2ps->viewport[3]); } } static void gl2psPrintPGFDash (GLushort pattern, GLint factor) { int i, n, array[10]; if (pattern == gl2ps->lastpattern && factor == gl2ps->lastfactor) return; gl2ps->lastpattern = pattern; gl2ps->lastfactor = factor; if (!pattern || !factor) { /* solid line */ fprintf (gl2ps->stream, "\\pgfsetdash{}{0pt}\n"); } else { gl2psParseStipplePattern (pattern, factor, &n, array); fprintf (gl2ps->stream, "\\pgfsetdash{"); for (i = 0; i < n; i++) fprintf (gl2ps->stream, "{%dpt}", array[i]); fprintf (gl2ps->stream, "}{0pt}\n"); } } static const char * gl2psPGFTextAlignment (int align) { switch (align) { case GL2PS_TEXT_C: return "center"; case GL2PS_TEXT_CL: return "west"; case GL2PS_TEXT_CR: return "east"; case GL2PS_TEXT_B: return "south"; case GL2PS_TEXT_BR: return "south east"; case GL2PS_TEXT_T: return "north"; case GL2PS_TEXT_TL: return "north west"; case GL2PS_TEXT_TR: return "north east"; case GL2PS_TEXT_BL: default: return "south west"; } } static void gl2psPrintPGFPrimitive (void *data) { GL2PSprimitive *prim; prim = *(GL2PSprimitive **) data; switch (prim->type) { case GL2PS_POINT: /* Points in openGL are rectangular */ gl2psPrintPGFColor (prim->verts[0].rgba); fprintf (gl2ps->stream, "\\pgfpathrectangle{\\pgfpoint{%fpt}{%fpt}}" "{\\pgfpoint{%fpt}{%fpt}}\n\\pgfusepath{fill}\n", prim->verts[0].xyz[0] - 0.5 * prim->width, prim->verts[0].xyz[1] - 0.5 * prim->width, prim->width, prim->width); break; case GL2PS_LINE: gl2psPrintPGFColor (prim->verts[0].rgba); if (gl2ps->lastlinewidth != prim->width) { gl2ps->lastlinewidth = prim->width; fprintf (gl2ps->stream, "\\pgfsetlinewidth{%fpt}\n", gl2ps->lastlinewidth); } gl2psPrintPGFDash (prim->pattern, prim->factor); fprintf (gl2ps->stream, "\\pgfpathmoveto{\\pgfpoint{%fpt}{%fpt}}\n" "\\pgflineto{\\pgfpoint{%fpt}{%fpt}}\n" "\\pgfusepath{stroke}\n", prim->verts[1].xyz[0], prim->verts[1].xyz[1], prim->verts[0].xyz[0], prim->verts[0].xyz[1]); break; case GL2PS_TRIANGLE: if (gl2ps->lastlinewidth != 0) { gl2ps->lastlinewidth = 0; fprintf (gl2ps->stream, "\\pgfsetlinewidth{0.01pt}\n"); } gl2psPrintPGFColor (prim->verts[0].rgba); fprintf (gl2ps->stream, "\\pgfpathmoveto{\\pgfpoint{%fpt}{%fpt}}\n" "\\pgflineto{\\pgfpoint{%fpt}{%fpt}}\n" "\\pgflineto{\\pgfpoint{%fpt}{%fpt}}\n" "\\pgfpathclose\n" "\\pgfusepath{fill,stroke}\n", prim->verts[2].xyz[0], prim->verts[2].xyz[1], prim->verts[1].xyz[0], prim->verts[1].xyz[1], prim->verts[0].xyz[0], prim->verts[0].xyz[1]); break; case GL2PS_TEXT: fprintf (gl2ps->stream, "{\n\\pgftransformshift{\\pgfpoint{%fpt}{%fpt}}\n", prim->verts[0].xyz[0], prim->verts[0].xyz[1]); if (prim->data.text->angle) fprintf (gl2ps->stream, "\\pgftransformrotate{%f}{", prim->data.text->angle); fprintf (gl2ps->stream, "\\pgfnode{rectangle}{%s}{\\fontsize{%d}{0}\\selectfont", gl2psPGFTextAlignment (prim->data.text->alignment), prim->data.text->fontsize); fprintf (gl2ps->stream, "\\textcolor[rgb]{%g,%g,%g}{{%s}}", prim->verts[0].rgba[0], prim->verts[0].rgba[1], prim->verts[0].rgba[2], prim->data.text->str); fprintf (gl2ps->stream, "}{}{\\pgfusepath{discard}}}\n"); break; case GL2PS_SPECIAL: /* alignment contains the format for which the special output text is intended */ if (prim->data.text->alignment == GL2PS_PGF) fprintf (gl2ps->stream, "%s\n", prim->data.text->str); break; default: break; } } static void gl2psPrintPGFFooter (void) { fprintf (gl2ps->stream, "\\end{pgfpicture}\n"); } static void gl2psPrintPGFBeginViewport (GLint viewport[4]) { GLint index; GLfloat rgba[4]; int x = viewport[0], y = viewport[1], w = viewport[2], h = viewport[3]; glRenderMode (GL_FEEDBACK); if (gl2ps->header) { gl2psPrintPGFHeader (); gl2ps->header = GL_FALSE; } fprintf (gl2ps->stream, "\\begin{pgfscope}\n"); if (gl2ps->options & GL2PS_DRAW_BACKGROUND) { if (gl2ps->colormode == GL_RGBA || gl2ps->colorsize == 0) { glGetFloatv (GL_COLOR_CLEAR_VALUE, rgba); } else { glGetIntegerv (GL_INDEX_CLEAR_VALUE, &index); rgba[0] = gl2ps->colormap[index][0]; rgba[1] = gl2ps->colormap[index][1]; rgba[2] = gl2ps->colormap[index][2]; rgba[3] = 1.0F; } gl2psPrintPGFColor (rgba); fprintf (gl2ps->stream, "\\pgfpathrectangle{\\pgfpoint{%dpt}{%dpt}}" "{\\pgfpoint{%dpt}{%dpt}}\n" "\\pgfusepath{fill}\n", x, y, w, h); } fprintf (gl2ps->stream, "\\pgfpathrectangle{\\pgfpoint{%dpt}{%dpt}}" "{\\pgfpoint{%dpt}{%dpt}}\n" "\\pgfusepath{clip}\n", x, y, w, h); } static GLint gl2psPrintPGFEndViewport (void) { GLint res; res = gl2psPrintPrimitives (); fprintf (gl2ps->stream, "\\end{pgfscope}\n"); return res; } static void gl2psPrintPGFFinalPrimitive (void) { } /* definition of the PGF backend */ static GL2PSbackend gl2psPGF = { gl2psPrintPGFHeader, gl2psPrintPGFFooter, gl2psPrintPGFBeginViewport, gl2psPrintPGFEndViewport, gl2psPrintPGFPrimitive, gl2psPrintPGFFinalPrimitive, "tex", "PGF Latex Graphics" }; /********************************************************************* * * General primitive printing routine * *********************************************************************/ /* Warning: the ordering of the backends must match the format #defines in gl2ps.h */ static GL2PSbackend *gl2psbackends[] = { &gl2psPS, /* 0 */ &gl2psEPS, /* 1 */ &gl2psTEX, /* 2 */ &gl2psPDF, /* 3 */ &gl2psSVG, /* 4 */ &gl2psPGF /* 5 */ }; static void gl2psComputeTightBoundingBox (void *data) { GL2PSprimitive *prim; int i; prim = *(GL2PSprimitive **) data; for (i = 0; i < prim->numverts; i++) { if (prim->verts[i].xyz[0] < gl2ps->viewport[0]) gl2ps->viewport[0] = (GLint) prim->verts[i].xyz[0]; if (prim->verts[i].xyz[0] > gl2ps->viewport[2]) gl2ps->viewport[2] = (GLint) (prim->verts[i].xyz[0] + 0.5F); if (prim->verts[i].xyz[1] < gl2ps->viewport[1]) gl2ps->viewport[1] = (GLint) prim->verts[i].xyz[1]; if (prim->verts[i].xyz[1] > gl2ps->viewport[3]) gl2ps->viewport[3] = (GLint) (prim->verts[i].xyz[1] + 0.5F); } } static GLint gl2psPrintPrimitives (void) { GL2PSbsptree *root; GL2PSxyz eye = { 0.0F, 0.0F, 100.0F * GL2PS_ZSCALE }; GLint used; used = glRenderMode (GL_RENDER); if (used < 0) { gl2psMsg (GL2PS_INFO, "OpenGL feedback buffer overflow"); return GL2PS_OVERFLOW; } Progress_Window (-1, "Processing Display List", 100); if (used > 0) gl2psParseFeedbackBuffer (used); Progress_Window (0, NULL, 10.0f); gl2psRescaleAndOffset (); if (gl2ps->header) { if (gl2psListNbr (gl2ps->primitives) && (gl2ps->options & GL2PS_TIGHT_BOUNDING_BOX)) { gl2ps->viewport[0] = gl2ps->viewport[1] = 100000; gl2ps->viewport[2] = gl2ps->viewport[3] = -100000; gl2psListAction (gl2ps->primitives, gl2psComputeTightBoundingBox); } (gl2psbackends[gl2ps->format]->printHeader) (); gl2ps->header = GL_FALSE; } if (!gl2psListNbr (gl2ps->primitives)) { /* empty feedback buffer and/or nothing else to print */ Progress_Window (-2, NULL, 100.0f); return GL2PS_NO_FEEDBACK; } Progress_Window (0, NULL, 30.0f); switch (gl2ps->sort) { case GL2PS_NO_SORT: gl2psListAction (gl2ps->primitives, gl2psbackends[gl2ps->format]->printPrimitive); Progress_Window (0, NULL, 50.0f); gl2psListAction (gl2ps->primitives, gl2psFreePrimitive); Progress_Window (0, NULL, 70.0f); /* reset the primitive list, waiting for the next viewport */ gl2psListReset (gl2ps->primitives); Progress_Window (0, NULL, 90.0f); break; case GL2PS_SIMPLE_SORT: gl2psListSort (gl2ps->primitives, gl2psCompareDepth); Progress_Window (0, NULL, 50.0f); if (gl2ps->options & GL2PS_OCCLUSION_CULL) { gl2psListActionInverse (gl2ps->primitives, gl2psAddInImageTree); Progress_Window (0, NULL, 60.0f); gl2psFreeBspImageTree (&gl2ps->imagetree); } gl2psListAction (gl2ps->primitives, gl2psbackends[gl2ps->format]->printPrimitive); Progress_Window (0, NULL, 70.0f); gl2psListAction (gl2ps->primitives, gl2psFreePrimitive); /* reset the primitive list, waiting for the next viewport */ gl2psListReset (gl2ps->primitives); Progress_Window (0, NULL, 90.0f); break; case GL2PS_BSP_SORT: root = (GL2PSbsptree *) gl2psMalloc (sizeof (GL2PSbsptree)); gl2psBuildBspTree (root, gl2ps->primitives); Progress_Window (0, NULL, 50.0f); if (GL_TRUE == gl2ps->boundary) gl2psBuildPolygonBoundary (root); if (gl2ps->options & GL2PS_OCCLUSION_CULL) { gl2psTraverseBspTree (root, eye, -GL2PS_EPSILON, gl2psLess, gl2psAddInImageTree, 1); Progress_Window (0, NULL, 60.0f); gl2psFreeBspImageTree (&gl2ps->imagetree); } gl2psTraverseBspTree (root, eye, GL2PS_EPSILON, gl2psGreater, gl2psbackends[gl2ps->format]->printPrimitive, 0); Progress_Window (0, NULL, 70.0f); gl2psFreeBspTree (&root); /* reallocate the primitive list (it's been deleted by gl2psBuildBspTree) in case there is another viewport */ Progress_Window (0, NULL, 90.0f); gl2ps->primitives = gl2psListCreate (500, 500, sizeof (GL2PSprimitive *)); break; } gl2psbackends[gl2ps->format]->printFinalPrimitive (); Progress_Window (0, NULL, 100.0f); Progress_Window (-2, NULL, 0.0f); return GL2PS_SUCCESS; } /********************************************************************* * * Public routines * *********************************************************************/ GL2PSDLL_API GLint gl2psBeginPage (const char *title, const char *producer, GLint viewport[4], GLint format, GLint sort, GLint options, GLint colormode, GLint colorsize, GL2PSrgba * colormap, GLint nr, GLint ng, GLint nb, GLint buffersize, FILE * stream, const char *filename) { GLint index; int i; if (gl2ps) { gl2psMsg (GL2PS_ERROR, "gl2psBeginPage called in wrong program state"); return GL2PS_ERROR; } gl2ps = (GL2PScontext *) gl2psMalloc (sizeof (GL2PScontext)); if (format >= 0 && format < (GLint) (sizeof (gl2psbackends) / sizeof (gl2psbackends[0]))) { gl2ps->format = format; } else { gl2psMsg (GL2PS_ERROR, "Unknown output format: %d", format); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } switch (sort) { case GL2PS_NO_SORT: case GL2PS_SIMPLE_SORT: case GL2PS_BSP_SORT: gl2ps->sort = sort; break; default: gl2psMsg (GL2PS_ERROR, "Unknown sorting algorithm: %d", sort); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } if (stream) { gl2ps->stream = stream; } else { gl2psMsg (GL2PS_ERROR, "Bad file pointer"); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } gl2ps->header = GL_TRUE; gl2ps->maxbestroot = 10; gl2ps->options = options; gl2ps->compress = NULL; gl2ps->imagemap_head = NULL; gl2ps->imagemap_tail = NULL; if (gl2ps->options & GL2PS_USE_CURRENT_VIEWPORT) { glGetIntegerv (GL_VIEWPORT, gl2ps->viewport); } else { for (i = 0; i < 4; i++) { gl2ps->viewport[i] = viewport[i]; } } if (!gl2ps->viewport[2] || !gl2ps->viewport[3]) { gl2psMsg (GL2PS_ERROR, "Incorrect viewport (x=%d, y=%d, width=%d, height=%d)", gl2ps->viewport[0], gl2ps->viewport[1], gl2ps->viewport[2], gl2ps->viewport[3]); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } gl2ps->threshold[0] = nr ? 1.0F / (GLfloat) nr : 0.064F; gl2ps->threshold[1] = ng ? 1.0F / (GLfloat) ng : 0.034F; gl2ps->threshold[2] = nb ? 1.0F / (GLfloat) nb : 0.100F; gl2ps->colormode = colormode; gl2ps->buffersize = buffersize > 0 ? buffersize : 2048 * 2048; for (i = 0; i < 3; i++) { gl2ps->lastvertex.xyz[i] = -1.0F; } for (i = 0; i < 4; i++) { gl2ps->lastvertex.rgba[i] = -1.0F; gl2ps->lastrgba[i] = -1.0F; } gl2ps->lastlinewidth = -1.0F; gl2ps->lastpattern = 0; gl2ps->lastfactor = 0; gl2ps->imagetree = NULL; gl2ps->primitivetoadd = NULL; gl2ps->zerosurfacearea = GL_FALSE; gl2ps->pdfprimlist = NULL; gl2ps->pdfgrouplist = NULL; gl2ps->xreflist = NULL; /* get default blending mode from current OpenGL state (enabled by default for SVG) */ gl2ps->blending = (gl2ps->format == GL2PS_SVG) ? GL_TRUE : glIsEnabled (GL_BLEND); glGetIntegerv (GL_BLEND_SRC, &gl2ps->blendfunc[0]); glGetIntegerv (GL_BLEND_DST, &gl2ps->blendfunc[1]); if (gl2ps->colormode == GL_RGBA) { gl2ps->colorsize = 0; gl2ps->colormap = NULL; glGetFloatv (GL_COLOR_CLEAR_VALUE, gl2ps->bgcolor); } else if (gl2ps->colormode == GL_COLOR_INDEX) { if (!colorsize || !colormap) { gl2psMsg (GL2PS_ERROR, "Missing colormap for GL_COLOR_INDEX rendering"); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } gl2ps->colorsize = colorsize; gl2ps->colormap = (GL2PSrgba *) gl2psMalloc (gl2ps->colorsize * sizeof (GL2PSrgba)); memcpy (gl2ps->colormap, colormap, gl2ps->colorsize * sizeof (GL2PSrgba)); glGetIntegerv (GL_INDEX_CLEAR_VALUE, &index); gl2ps->bgcolor[0] = gl2ps->colormap[index][0]; gl2ps->bgcolor[1] = gl2ps->colormap[index][1]; gl2ps->bgcolor[2] = gl2ps->colormap[index][2]; gl2ps->bgcolor[3] = 1.0F; } else { gl2psMsg (GL2PS_ERROR, "Unknown color mode in gl2psBeginPage"); gl2psFree (gl2ps); gl2ps = NULL; return GL2PS_ERROR; } if (!title) { gl2ps->title = (char *) gl2psMalloc (sizeof (char)); gl2ps->title[0] = '\0'; } else { gl2ps->title = (char *) gl2psMalloc ((strlen (title) + 1) * sizeof (char)); strcpy (gl2ps->title, title); } if (!producer) { gl2ps->producer = (char *) gl2psMalloc (sizeof (char)); gl2ps->producer[0] = '\0'; } else { gl2ps->producer = (char *) gl2psMalloc ((strlen (producer) + 1) * sizeof (char)); strcpy (gl2ps->producer, producer); } if (!filename) { gl2ps->filename = (char *) gl2psMalloc (sizeof (char)); gl2ps->filename[0] = '\0'; } else { gl2ps->filename = (char *) gl2psMalloc ((strlen (filename) + 1) * sizeof (char)); strcpy (gl2ps->filename, filename); } gl2ps->primitives = gl2psListCreate (500, 500, sizeof (GL2PSprimitive *)); gl2ps->auxprimitives = gl2psListCreate (100, 100, sizeof (GL2PSprimitive *)); gl2ps->feedback = (GLfloat *) gl2psMalloc (gl2ps->buffersize * sizeof (GLfloat)); glFeedbackBuffer (gl2ps->buffersize, GL_3D_COLOR, gl2ps->feedback); glRenderMode (GL_FEEDBACK); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psEndPage (void) { GLint res; if (!gl2ps) return GL2PS_UNINITIALIZED; res = gl2psPrintPrimitives (); if (res != GL2PS_OVERFLOW) (gl2psbackends[gl2ps->format]->printFooter) (); fflush (gl2ps->stream); gl2psListDelete (gl2ps->primitives); gl2psListDelete (gl2ps->auxprimitives); gl2psFreeImagemap (gl2ps->imagemap_head); gl2psFree (gl2ps->colormap); gl2psFree (gl2ps->title); gl2psFree (gl2ps->producer); gl2psFree (gl2ps->filename); gl2psFree (gl2ps->feedback); gl2psFree (gl2ps); gl2ps = NULL; return res; } GL2PSDLL_API GLint gl2psBeginViewport (GLint viewport[4]) { if (!gl2ps) return GL2PS_UNINITIALIZED; (gl2psbackends[gl2ps->format]->beginViewport) (viewport); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psEndViewport (void) { GLint res; if (!gl2ps) return GL2PS_UNINITIALIZED; res = (gl2psbackends[gl2ps->format]->endViewport) (); /* reset last used colors, line widths */ gl2ps->lastlinewidth = -1.0F; return res; } GL2PSDLL_API GLint gl2psTextOpt (const char *str, const char *fontname, GLshort fontsize, GLint alignment, GLfloat angle) { return gl2psAddText (GL2PS_TEXT, str, fontname, fontsize, alignment, angle); } GL2PSDLL_API GLint gl2psText (const char *str, const char *fontname, GLshort fontsize) { return gl2psAddText (GL2PS_TEXT, str, fontname, fontsize, GL2PS_TEXT_BL, 0.0F); } GL2PSDLL_API GLint gl2psSpecial (GLint format, const char *str) { return gl2psAddText (GL2PS_SPECIAL, str, "", 0, format, 0.0F); } GL2PSDLL_API GLint gl2psDrawPixels (GLsizei width, GLsizei height, GLint xorig, GLint yorig, GLenum format, GLenum type, const void *pixels) { int size, i; GLfloat pos[4], *piv; GL2PSprimitive *prim; GLboolean valid; if (!gl2ps || !pixels) return GL2PS_UNINITIALIZED; if ((width <= 0) || (height <= 0)) return GL2PS_ERROR; if (gl2ps->options & GL2PS_NO_PIXMAP) return GL2PS_SUCCESS; if ((format != GL_RGB && format != GL_RGBA) || type != GL_FLOAT) { gl2psMsg (GL2PS_ERROR, "gl2psDrawPixels only implemented for " "GL_RGB/GL_RGBA, GL_FLOAT pixels"); return GL2PS_ERROR; } glGetBooleanv (GL_CURRENT_RASTER_POSITION_VALID, &valid); if (GL_FALSE == valid) return GL2PS_SUCCESS; /* the primitive is culled */ glGetFloatv (GL_CURRENT_RASTER_POSITION, pos); prim = (GL2PSprimitive *) gl2psMalloc (sizeof (GL2PSprimitive)); prim->type = GL2PS_PIXMAP; prim->boundary = 0; prim->numverts = 1; prim->verts = (GL2PSvertex *) gl2psMalloc (sizeof (GL2PSvertex)); prim->verts[0].xyz[0] = pos[0] + xorig; prim->verts[0].xyz[1] = pos[1] + yorig; prim->verts[0].xyz[2] = pos[2]; prim->culled = 0; prim->offset = 0; prim->pattern = 0; prim->factor = 0; prim->width = 1; glGetFloatv (GL_CURRENT_RASTER_COLOR, prim->verts[0].rgba); prim->data.image = (GL2PSimage *) gl2psMalloc (sizeof (GL2PSimage)); prim->data.image->width = width; prim->data.image->height = height; prim->data.image->format = format; prim->data.image->type = type; switch (format) { case GL_RGBA: if (gl2ps->options & GL2PS_NO_BLENDING || !gl2ps->blending) { /* special case: blending turned off */ prim->data.image->format = GL_RGB; size = height * width * 3; prim->data.image->pixels = (GLfloat *) gl2psMalloc (size * sizeof (GLfloat)); piv = (GLfloat *) pixels; for (i = 0; i < size; ++i, ++piv) { prim->data.image->pixels[i] = *piv; if (!((i + 1) % 3)) ++piv; } } else { size = height * width * 4; prim->data.image->pixels = (GLfloat *) gl2psMalloc (size * sizeof (GLfloat)); memcpy (prim->data.image->pixels, pixels, size * sizeof (GLfloat)); } break; case GL_RGB: default: size = height * width * 3; prim->data.image->pixels = (GLfloat *) gl2psMalloc (size * sizeof (GLfloat)); memcpy (prim->data.image->pixels, pixels, size * sizeof (GLfloat)); break; } gl2psListAdd (gl2ps->auxprimitives, &prim); glPassThrough (GL2PS_DRAW_PIXELS_TOKEN); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psDrawImageMap (GLsizei width, GLsizei height, const GLfloat position[3], const unsigned char *imagemap) { int size, i; int sizeoffloat = sizeof (GLfloat); if (!gl2ps || !imagemap) return GL2PS_UNINITIALIZED; if ((width <= 0) || (height <= 0)) return GL2PS_ERROR; size = height + height * ((width - 1) / 8); glPassThrough (GL2PS_IMAGEMAP_TOKEN); glBegin (GL_POINTS); glVertex3f (position[0], position[1], position[2]); glEnd (); glPassThrough ((GLfloat) width); glPassThrough ((GLfloat) height); for (i = 0; i < size; i += sizeoffloat) { float *value = (float *) imagemap; glPassThrough (*value); imagemap += sizeoffloat; } return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psEnable (GLint mode) { GLint tmp; if (!gl2ps) return GL2PS_UNINITIALIZED; switch (mode) { case GL2PS_POLYGON_OFFSET_FILL: glPassThrough (GL2PS_BEGIN_OFFSET_TOKEN); glGetFloatv (GL_POLYGON_OFFSET_FACTOR, &gl2ps->offset[0]); glGetFloatv (GL_POLYGON_OFFSET_UNITS, &gl2ps->offset[1]); break; case GL2PS_POLYGON_BOUNDARY: glPassThrough (GL2PS_BEGIN_BOUNDARY_TOKEN); break; case GL2PS_LINE_STIPPLE: glPassThrough (GL2PS_BEGIN_STIPPLE_TOKEN); glGetIntegerv (GL_LINE_STIPPLE_PATTERN, &tmp); glPassThrough ((GLfloat) tmp); glGetIntegerv (GL_LINE_STIPPLE_REPEAT, &tmp); glPassThrough ((GLfloat) tmp); break; case GL2PS_BLEND: glPassThrough (GL2PS_BEGIN_BLEND_TOKEN); break; default: gl2psMsg (GL2PS_WARNING, "Unknown mode in gl2psEnable: %d", mode); return GL2PS_WARNING; } return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psDisable (GLint mode) { if (!gl2ps) return GL2PS_UNINITIALIZED; switch (mode) { case GL2PS_POLYGON_OFFSET_FILL: glPassThrough (GL2PS_END_OFFSET_TOKEN); break; case GL2PS_POLYGON_BOUNDARY: glPassThrough (GL2PS_END_BOUNDARY_TOKEN); break; case GL2PS_LINE_STIPPLE: glPassThrough (GL2PS_END_STIPPLE_TOKEN); break; case GL2PS_BLEND: glPassThrough (GL2PS_END_BLEND_TOKEN); break; default: gl2psMsg (GL2PS_WARNING, "Unknown mode in gl2psDisable: %d", mode); return GL2PS_WARNING; } return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psPointSize (GLfloat value) { if (!gl2ps) return GL2PS_UNINITIALIZED; glPassThrough (GL2PS_POINT_SIZE_TOKEN); glPassThrough (value); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psLineWidth (GLfloat value) { if (!gl2ps) return GL2PS_UNINITIALIZED; glPassThrough (GL2PS_LINE_WIDTH_TOKEN); glPassThrough (value); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psBlendFunc (GLenum sfactor, GLenum dfactor) { if (!gl2ps) return GL2PS_UNINITIALIZED; if (GL_FALSE == gl2psSupportedBlendMode (sfactor, dfactor)) return GL2PS_WARNING; glPassThrough (GL2PS_SRC_BLEND_TOKEN); glPassThrough ((GLfloat) sfactor); glPassThrough (GL2PS_DST_BLEND_TOKEN); glPassThrough ((GLfloat) dfactor); return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psSetOptions (GLint options) { if (!gl2ps) return GL2PS_UNINITIALIZED; gl2ps->options = options; return GL2PS_SUCCESS; } GL2PSDLL_API GLint gl2psGetOptions (GLint * options) { if (!gl2ps) { *options = 0; return GL2PS_UNINITIALIZED; } *options = gl2ps->options; return GL2PS_SUCCESS; } GL2PSDLL_API const char * gl2psGetFileExtension (GLint format) { if (format >= 0 && format < (GLint) (sizeof (gl2psbackends) / sizeof (gl2psbackends[0]))) return gl2psbackends[format]->file_extension; else return "Unknown format"; } GL2PSDLL_API const char * gl2psGetFormatDescription (GLint format) { if (format >= 0 && format < (GLint) (sizeof (gl2psbackends) / sizeof (gl2psbackends[0]))) return gl2psbackends[format]->description; else return "Unknown format"; } DRAWxtl/source/DRAWxtl55/gl2ps.h0000644000076400001440000001427611241072504015705 0ustar fingerusers/* $Id: gl2ps.h 900 2009-08-13 20:00:45Z larry $ */ /* * GL2PS, an OpenGL to PostScript Printing Library * Copyright (C) 1999-2009 C. Geuzaine * * This program is free software; you can redistribute it and/or * modify it under the terms of either: * * a) the GNU Library General Public License as published by the Free * Software Foundation, either version 2 of the License, or (at your * option) any later version; or * * b) the GL2PS License as published by Christophe Geuzaine, either * version 2 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 either * the GNU Library General Public License or the GL2PS License for * more details. * * You should have received a copy of the GNU Library General Public * License along with this library in the file named "COPYING.LGPL"; * if not, write to the Free Software Foundation, Inc., 675 Mass Ave, * Cambridge, MA 02139, USA. * * You should have received a copy of the GL2PS License with this * library in the file named "COPYING.GL2PS"; if not, I will be glad * to provide one. * * For the latest info about gl2ps, see http://www.geuz.org/gl2ps/. * Please report all bugs and problems to . */ #ifndef __GL2PS_H__ #define __GL2PS_H__ #include #include /* Define GL2PSDLL at compile time to build a Windows DLL */ #if defined(WIN32) || defined(_WIN32) || defined(__WIN32__) || defined(__NT__) # if defined(_MSC_VER) # pragma warning(disable:4115) # endif # include # if defined(GL2PSDLL) # if defined(GL2PSDLL_EXPORTS) # define GL2PSDLL_API __declspec(dllexport) # else # define GL2PSDLL_API __declspec(dllimport) # endif # else # define GL2PSDLL_API # endif #else # define GL2PSDLL_API #endif #if defined(__APPLE__) || defined(HAVE_OPENGL_GL_H) # include #else # include #endif /* Support for compressed PostScript/PDF/SVG and for embedded PNG images in SVG */ #if defined(HAVE_ZLIB) || defined(HAVE_LIBZ) # define GL2PS_HAVE_ZLIB # if defined(HAVE_LIBPNG) || defined(HAVE_PNG) # define GL2PS_HAVE_LIBPNG # endif #endif /* Version number */ #define GL2PS_MAJOR_VERSION 1 #define GL2PS_MINOR_VERSION 3 #define GL2PS_PATCH_VERSION 3 #define GL2PS_EXTRA_VERSION "" #define GL2PS_VERSION (GL2PS_MAJOR_VERSION + \ 0.01 * GL2PS_MINOR_VERSION + \ 0.0001 * GL2PS_PATCH_VERSION) #define GL2PS_COPYRIGHT "(C) 1999-2009 C. Geuzaine" /* Output file formats (the values and the ordering are important!) */ #define GL2PS_PS 0 #define GL2PS_EPS 1 #define GL2PS_TEX 2 #define GL2PS_PDF 3 #define GL2PS_SVG 4 #define GL2PS_PGF 5 /* Sorting algorithms */ #define GL2PS_NO_SORT 1 #define GL2PS_SIMPLE_SORT 2 #define GL2PS_BSP_SORT 3 /* Message levels and error codes */ #define GL2PS_SUCCESS 0 #define GL2PS_INFO 1 #define GL2PS_WARNING 2 #define GL2PS_ERROR 3 #define GL2PS_NO_FEEDBACK 4 #define GL2PS_OVERFLOW 5 #define GL2PS_UNINITIALIZED 6 /* Options for gl2psBeginPage */ #define GL2PS_NONE 0 #define GL2PS_DRAW_BACKGROUND (1<<0) #define GL2PS_SIMPLE_LINE_OFFSET (1<<1) #define GL2PS_SILENT (1<<2) #define GL2PS_BEST_ROOT (1<<3) #define GL2PS_OCCLUSION_CULL (1<<4) #define GL2PS_NO_TEXT (1<<5) #define GL2PS_LANDSCAPE (1<<6) #define GL2PS_NO_PS3_SHADING (1<<7) #define GL2PS_NO_PIXMAP (1<<8) #define GL2PS_USE_CURRENT_VIEWPORT (1<<9) #define GL2PS_COMPRESS (1<<10) #define GL2PS_NO_BLENDING (1<<11) #define GL2PS_TIGHT_BOUNDING_BOX (1<<12) /* Arguments for gl2psEnable/gl2psDisable */ #define GL2PS_POLYGON_OFFSET_FILL 1 #define GL2PS_POLYGON_BOUNDARY 2 #define GL2PS_LINE_STIPPLE 3 #define GL2PS_BLEND 4 /* Text alignment (o=raster position; default mode is BL): +---+ +---+ +---+ +---+ +---+ +---+ +-o-+ o---+ +---o | o | o | | o | | | | | | | | | | | | +---+ +---+ +---+ +-o-+ o---+ +---o +---+ +---+ +---+ C CL CR B BL BR T TL TR */ #define GL2PS_TEXT_C 1 #define GL2PS_TEXT_CL 2 #define GL2PS_TEXT_CR 3 #define GL2PS_TEXT_B 4 #define GL2PS_TEXT_BL 5 #define GL2PS_TEXT_BR 6 #define GL2PS_TEXT_T 7 #define GL2PS_TEXT_TL 8 #define GL2PS_TEXT_TR 9 typedef GLfloat GL2PSrgba[4]; #if defined(__cplusplus) extern "C" { #endif GL2PSDLL_API GLint gl2psBeginPage (const char *title, const char *producer, GLint viewport[4], GLint format, GLint sort, GLint options, GLint colormode, GLint colorsize, GL2PSrgba * colormap, GLint nr, GLint ng, GLint nb, GLint buffersize, FILE * stream, const char *filename); GL2PSDLL_API GLint gl2psEndPage (void); GL2PSDLL_API GLint gl2psSetOptions (GLint options); GL2PSDLL_API GLint gl2psGetOptions (GLint * options); GL2PSDLL_API GLint gl2psBeginViewport (GLint viewport[4]); GL2PSDLL_API GLint gl2psEndViewport (void); GL2PSDLL_API GLint gl2psText (const char *str, const char *fontname, GLshort fontsize); GL2PSDLL_API GLint gl2psTextOpt (const char *str, const char *fontname, GLshort fontsize, GLint align, GLfloat angle); GL2PSDLL_API GLint gl2psSpecial (GLint format, const char *str); GL2PSDLL_API GLint gl2psDrawPixels (GLsizei width, GLsizei height, GLint xorig, GLint yorig, GLenum format, GLenum type, const void *pixels); GL2PSDLL_API GLint gl2psEnable (GLint mode); GL2PSDLL_API GLint gl2psDisable (GLint mode); GL2PSDLL_API GLint gl2psPointSize (GLfloat value); GL2PSDLL_API GLint gl2psLineWidth (GLfloat value); GL2PSDLL_API GLint gl2psBlendFunc (GLenum sfactor, GLenum dfactor); /* undocumented */ GL2PSDLL_API GLint gl2psDrawImageMap (GLsizei width, GLsizei height, const GLfloat position[3], const unsigned char *imagemap); GL2PSDLL_API const char *gl2psGetFileExtension (GLint format); GL2PSDLL_API const char *gl2psGetFormatDescription (GLint format); #if defined(__cplusplus) } #endif #endif /* __GL2PS_H__ */ DRAWxtl/source/DRAWxtl55/Help.cxx0000644000076400001440000012566211516334067016135 0ustar fingerusers// $Id: Help.cxx 1107 2011-01-19 23:53:52Z martin $ // // Help.cxx - routine for DRAWxtl V5.5 - the GUI version // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // This module includes the help screens for the GUI // // routines contained within this file: // // About_Help_cb - callback routine from About menu button // Color_Help_cb - callback routine to display table of RGB values // Graphics_Help_cb - callback routine to display graphics help // Input_Help_cb - callback routine for help on input file // Spacegroup_Help_cb - callback routine for help on spacegroups with alternate origins // View_Help_Close_cb - callback routine to hide help windows #include "CrystalView.h" #include "DRAWxtlViewUI.h" #include "draw_ext.h" #include "DRAWxtl_proto.h" void About_Help_cb (void) { static int two = 2; char string[256]; static char outstring[256]; char tstring[30]; char vstring[30]; // callback routine for "About Help" menu button if (helpwindow2) { helpwindow2->show (); return; } helpwindow2 = new Fl_Window (100, 100, 500, 430, "About DRAWxtl"); helpwindow2->begin (); helpwindow2->callback ((Fl_Callback *) View_Help_Close_cb, &two); int y = 40; Fl_Text_Display *box1 = new Fl_Text_Display (20, y, 460, 0, "DRAWxtl V5.5"); box1->box (FL_NO_BOX); box1->labelsize (24); box1->labelcolor ((Fl_Color) 1); y += 30; Fl_Text_Display *box2 = new Fl_Text_Display (20, y, 460, 0, "Copyright C 1996-2011 by Larry Finger, Martin Kroeker and Brian Toby"); box2->box (FL_NO_BOX); box2->labelsize (14); box2->labelcolor ((Fl_Color) 186); y += 20; strcpy (string, "$Id: Help.cxx 1107 2011-01-19 23:53:52Z martin $"); sscanf (string, "%*s %*s %s %s", vstring, tstring); sprintf (outstring, "Modified %s, Build %s", tstring, vstring); Fl_Text_Display *box3 = new Fl_Text_Display (20, y, 460, 20, outstring); box3->box (FL_NO_BOX); box3->labelsize (14); box3->labelcolor ((Fl_Color) 186); y += 30; Fl_Text_Display *box4 = new Fl_Text_Display (20, y, 460, 20, "DRAWxtl uses the FLTK 1 Widget" " set by "); box4->box (FL_NO_BOX); box4->labelsize (14); box4->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box5 = new Fl_Text_Display (20, y, 460, 20, "Bill Spitzak and others, http://www.fltk.org"); box5->box (FL_NO_BOX); box5->labelsize (14); box5->labelcolor ((Fl_Color) 186); y += 30; Fl_Text_Display *box7 = new Fl_Text_Display (20, y, 460, 20, "Some classes from FLU 2.14 by Jason Bryan are also employed."); box7->box (FL_NO_BOX); box7->labelsize (14); box7->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box8 = new Fl_Text_Display (20, y, 460, 20, "http://www.osc.edu/~jbryan/FLU"); box8->box (FL_NO_BOX); box8->labelsize (14); box8->labelcolor ((Fl_Color) 186); y += 30; Fl_Text_Display *box9 = new Fl_Text_Display (20, y, 460, 20, "Virtual Trackball by Gavin Bell, Thant Tessman, and Tom Holroyd"); box9->box (FL_NO_BOX); box9->labelsize (14); box9->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box10 = new Fl_Text_Display (20, y, 460, 20, "with ideas from the August 1988 issue of SigGraph's"); box10->box (FL_NO_BOX); box10->labelsize (14); box10->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box11 = new Fl_Text_Display (20, y, 460, 20, "\"Computer Graphics,\" pp. 121-129."); box11->box (FL_NO_BOX); box11->labelsize (14); box11->labelcolor ((Fl_Color) 186); y += 30; Fl_Text_Display *box12 = new Fl_Text_Display (20, y, 460, 20, "Direct Postscript output uses GL2PS by Christophe Geuzaine, "); box12->box (FL_NO_BOX); box12->labelsize (14); box12->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box13 = new Fl_Text_Display (20, y, 460, 20, "http://www.geuz.org/gl2ps"); box13->box (FL_NO_BOX); box13->labelsize (14); box13->labelcolor ((Fl_Color) 186); y += 30; Fl_Text_Display *box14 = new Fl_Text_Display (20, y, 460, 20, "Marching Cubes implementation" " of Fourier contours from"); box14->box (FL_NO_BOX); box14->labelsize (14); box14->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box15 = new Fl_Text_Display (20, y, 460, 20, "Michael Y. Polyakov, " "http://www.angelfire.com/linux/myp"); box15->box (FL_NO_BOX); box15->labelsize (14); box15->labelcolor ((Fl_Color) 186); y += 20; Fl_Button *o = new Fl_Button (210, y, 80, 30, "Close"); o->callback ((Fl_Callback *) View_Help_Close_cb, &two); #if !defined (WIN32) && !defined (__APPLE__) helpwindow2->icon ((char *) drvui->icon); #endif helpwindow2->end (); helpwindow2->show (); } void Color_Help_cb (void) { static int one = 1; // Callback routine to show RBG values const char *colortext = { "This default color table is taken from the POV file 'colors.inc'\n" "and is sorted by RGB Values - Red first, etc.. If you wish to use\n" "custom colors, edit the above file and use the 'Configure' screen\n" "to include the path to the file." "\n" "\n" "Color Name R G B\n" "\n" "Black 0 0 0\n" "Mica 0 0 0\n" "NewMidnightBlue 0 0 0.61\n" "Blue 0 0 1\n" "SlateBlue 0 0.498039 1\n" "Green 0 1 0\n" "SpringGreen 0 1 0.498039\n" "Cyan 0 1 1\n" "Gray05 0.05 0.05 0.05\n" "Gray10 0.1 0.1 0.1\n" "HuntersGreen 0.13 0.37 0.31\n" "Navy 0.137255 0.137255 0.556863\n" "NavyBlue 0.137255 0.137255 0.556863\n" "SteelBlue 0.137255 0.419608 0.556863\n" "ForestGreen 0.137255 0.556863 0.137255\n" "SeaGreen 0.137255 0.556863 0.419608\n" "Gray15 0.15 0.15 0.15\n" "MidnightBlue 0.184314 0.184314 0.309804\n" "DarkGreen 0.184314 0.309804 0.184314\n" "DarkSlateGray 0.184314 0.309804 0.309804\n" "DarkSlateGrey 0.184314 0.309804 0.309804\n" "MediumBlue 0.196078 0.196078 0.8\n" "SkyBlue 0.196078 0.6 0.8\n" "LimeGreen 0.196078 0.8 0.196078\n" "MediumAquamarine 0.196078 0.8 0.6\n" "Gray20 0.2 0.2 0.2\n" "SummerSky 0.22 0.69 0.87\n" "Gray25 0.25 0.25 0.25\n" "CornflowerBlue 0.258824 0.258824 0.435294\n" "MediumSeaGreen 0.258824 0.435294 0.258824\n" "DkGreenCopper 0.29 0.46 0.43\n" "Gray30 0.3 0.3 0.3\n" "NeonBlue 0.3 0.3 1\n" "IndianRed 0.309804 0.184314 0.184314\n" "Violet 0.309804 0.184314 0.309804\n" "DarkOliveGreen 0.309804 0.309804 0.184314\n" "GreenCopper 0.32 0.49 0.46\n" "DimGray 0.329412 0.329412 0.329412\n" "DimGrey 0.329412 0.329412 0.329412\n" "VeryDarkBrown 0.35 0.16 0.14\n" "Gray35 0.35 0.35 0.35\n" "RichBlue 0.35 0.35 0.67\n" "BakersChoc 0.36 0.2 0.09\n" "DarkBrown 0.36 0.25 0.2\n" "CadetBlue 0.372549 0.623529 0.623529\n" "Gray40 0.4 0.4 0.4\n" "DarkSlateBlue 0.119608 0.137255 0.556863\n" "MediumForestGreen 0.419608 0.556863 0.137255\n" "SemiSweetChoc 0.42 0.26 0.15\n" "Salmon 0.435294 0.258824 0.258824\n" "DarkTurquoise 0.439216 0.576471 0.858824\n" "Aquamarine 0.439216 0.858824 0.576471\n" "MediumTurquoise 0.439216 0.858824 0.858824\n" "Gray45 0.45 0.45 0.45\n" "MediumSlateBlue 0.498039 0 1\n" "MediumSpringGreen 0.498039 1 0 \n" "Gray50 0.5 0.5 0.5\n" "DarkWood 0.52 0.37 0.26\n" "DustyRose 0.52 0.39 0.39\n" "DarkPurple 0.53 0.12 0.47\n" "Scarlet 0.55 0.09 0.09\n" "Bronze 0.55 0.47 0.14\n" "Gray55 0.55 0.55 0.55\n" "Firebrick 0.556863 0.137255 0.137255\n" "Maroon 0.556863 0.137255 0.419608\n" "Sienna 0.556863 0.419608 0.137255\n" "LightSteelBlue 0.560784 0.560784 0.737255\n" "PaleGreen 0.560784 0.737255 0.560784\n" "MediumOrchid 0.576471 0.439216 0.858824\n" "GreenYellow 0.576471 0.858824 0.439216\n" "DarkTan 0.59 0.41 0.31\n" "DarkOrchid 0.6 0.196078 0.8\n" "Gray60 0.6 0.6 0.6\n" "YellowGreen 0.6 0.8 0.196078\n" "BlueViolet 0.62352 0.372549 0.623529\n" "\n" "Khaki 0.623529 0.623529 0.372549\n" "Brown 0.647059 0.164706 0.164706\n" "Bronze2 0.65 0.49 0.24\n" "MediumWood 0.65 0.5 0.39\n" "Gray65 0.65 0.65 0.65\n" "LightGray 0.658824 0.658824 0.658824\n" "LightGrey 0.658824 0.658824 0.658824\n" "Turquoise 0.678431 0.917647 0.917647\n" "Gray70 0.7 0.7 0.7\n" "Brass 0.71 0.65 0.26\n" "Copper 0.72 0.45 0.2\n" "Pink 0.737255 0.560784 0.560784\n" "LightBlue 0.74902 0.847059 0.847059\n" "Gray75 0.75 0.75 0.75\n" "Gray 0.752941 0.752941 0.752941\n" "Grey 0.752941 0.752941 0.752941\n" "VioletRed 0.8 0.196078 0.6\n" "Gold 0.8 0.498039 0.196078\n" "Gray80 0.8 0.8 0.8\n" "VLightGrey 0.8 0.8 0.8\n" "OldGold 0.81 0.71 0.23\n" "Feldspar 0.82 0.57 0.46\n" "Thistle 0.847059 0.74902 0.847059\n" "Wheat 0.847059 0.847059 0.74902\n" "CoolCopper 0.85 0.53 0.1\n" "BrightGold 0.85 0.85 0.1\n" "Gray85 0.85 0.85 0.85\n" "Quartz 0.85 0.85 0.95\n" "MediumVioletRed 0.858824 0.439216 0.576471\n" "Orchid 0.858824 0.439216 0.858824\n" "Tan 0.858824 0.576471 0.439216\n" "Goldenrod 0.858824 0.858824 0.439216\n" "MandarinOrange 0.89 0.47 0.2\n" "Gray90 0.9 0.9 0.9\n" "Silver 0.9 0.91 0.98\n" "LightWood 0.91 0.76 0.65\n" "Plum 0.917647 0.678431 0.917647\n" "MediumGoldenrod 0.917647 0.917647 0.678431\n" "NewTan 0.92 0.78 0.62\n" "Gray95 0.95 0.95 0.95\n" "Flesh 0.96 0.8 0.69\n" "Red 1 0 0\n" "Magenta 1 0 1\n" "SpicyPink 1 0.11 0.68\n" "NeonPink 1 0.43 0.78\n" "Coral 1 0.498039 0\n" "OrangeRed 1 0.498039 0\n" "Orange 1 0.5 0\n" "Yellow 1 1 0\n" "Clear 1 1 1\n" "White 1 1 1" }; if (helpwindow1) { helpwindow1->show (); return; } helpwindow1 = new Fl_Window (50, 50, 680, 550, "Color RGB Values"); helpwindow1->resizable (helpwindow1); helpwindow1->begin (); helpwindow1->callback ((Fl_Callback *) View_Help_Close_cb, &one); Fl_Text_Editor *display = new Fl_Text_Editor (0, 0, 680, 510); display->textfont (FL_COURIER); helpbuf1 = new Fl_Text_Buffer; display->buffer (helpbuf1); helpbuf1->text (colortext); Fl_Button *o = new Fl_Button (300, 515, 80, 30, "Close"); o->callback ((Fl_Callback *) View_Help_Close_cb, &one); #if !defined (WIN32) && !defined (__APPLE__) helpwindow1->icon ((char *) drvui->icon); #endif helpwindow1->end (); helpwindow1->show (); } void Graphics_Help_cb (void) { static int four = 4; // routine to display graphics help if (helpwindow4) { helpwindow4->show (); return; } const char Text[] = { "\n Graphics Keyboard Shortcuts and Help\n\n" " 'C' or 'c' - turn the graphics cursor on. Each successive press reduces the size of the\n" " steps. When the size is reduced below 0.01 A, the cursor is turned off.\n" " When atoms are selected as described below, the various distances, angles,\n" " and the torsion angle 1-2-3-4 are shown in the display area.\n\n" " 'x', 'y', 'z' - move the cursor in the positive direction parallel to the x-, y- or z-axis.\n\n" " 'X', 'Y', 'Z' - move the cursor in the negative direction parallel to the x-, y- or z-axis.\n\n" " 'P' or 'p' - place the graphics cursor on the atom nearest the mouse position.\n\n" " 'A' or 'a' - place the cursor at the position of the atom nearest the cursor.\n\n" " 'M' or 'm' - move the cursor to the min (M) or max (m) in the electron-density.\n\n" " 'S' or 's' - draw the electron density in a plane through the last three atoms.\n\n" " 'L' or 'l' - label the atom at the cursor position.\n\n" " 'B' or 'b' - Label the bond distance between atoms 1 and 2.\n\n" " Left mouse and drag - rotate the graphics object using a virtual trackball.\n\n" #if !defined(__APPLE__) " Right mouse and drag - zoom in/out.\n\n" " Middle mouse (both on 2-button mouse) and drag - pan motion.\n" #else " Command (Apple) key and drag - zoom in/out.\n\n" " Alt (option) key and drag - pan the graphics view.\n" #endif " The arrow keys may also be used to move the object.\n\n" " HOME key - remove all zoom and pan motions.\n\n" " Shift/leftclick - drag labels or the triple vector to a desired position. If the triple\n" " vector is dragged, all 3 of its labels are moved with it.\n\n" " Ctrl/leftclick - remove the object at the position of the mouse.\n" }; helpwindow4 = new Fl_Window (200, 100, 600, 650, "DRAWxtl V5.5 Screen Graphics Help"); helpwindow4->resizable (helpwindow4); helpwindow4->begin (); helpwindow4->callback ((Fl_Callback *) View_Help_Close_cb, &four); int y = 40; Fl_Multiline_Output *a = new Fl_Multiline_Output (0, 0, 600, 580); a->textsize (13); a->box (FL_FLAT_BOX); a->textfont (FL_HELVETICA_BOLD); a->value (Text); a->color (FL_WHITE); y = 600; Fl_Button *o = new Fl_Button (260, y, 80, 30, "Close"); o->callback ((Fl_Callback *) View_Help_Close_cb, &four); o->take_focus (); #if !defined (WIN32) && !defined (__APPLE__) helpwindow4->icon ((char *) drvui->icon); #endif helpwindow4->end (); helpwindow4->show (); } void Input_Help_cb (void) { // callback routine for help on input - from menu item const char *helptext = { "Input Instructions for DRAWxtl:\n" "\n" "In this program, color is represented in symbolic form, and must be one of the color names\n" "from POV's 'colors.inc' file. The color names, sorted by RGB values, are available in the colors\n" "entry under the Help menu. Any of these colors may be made transparent by appending the phrase\n" "'filter xx' after it, where xx is a number from 0.0 to 1.0. (The larger the value of xx, the more\n" "transparent will be the entity.\n" "\n" "Each line of the input file is preceded by a character sequence that describes the type of\n" "information, as follows:\n" "\n" "\n" " aimsurf name number filename style color\n" "\n" "causes the program to read from the given file a precalculated surface mesh to display at the\n" "position of the specified atom. The file must be in the format used by the aim program (part of\n" "the WIEN2k program suite) for calculating Bader surfaces of atoms according to the AIM concept.\n" "(The calculated surface should cover the whole range of 0 to pi in theta and 0 to 2*pi in phi,\n" "as no symmetry expansion is performed.) The rendering style can be 'dots', 'mesh' or 'solid'.\n" "\n" "\n" " arrow xp yp zp xc yc zc length diameter color\n" "\n" "defines the position in fractional coordinates (xp, yp, zp) of the triclinic, nuclear cell, the\n" "components (xc, yc, zc) of the spin vector, and the length diameter and color of the arrow.. The\n" "reference direction for xc is parallel to direct space axis a, yc is parallel (a x b) x a,\n" "and the reference direction for zc is perpendicular to xc and yc. The only space-group symmetry\n" "elements used in placing arrows are the translations described by the mag_trans command below.\n" "\n" "\n" " atom name number x y z\n" "\n" "defines the atoms. The 1- to 4-character name will be used on the commands that describe the\n" "objects to be created, the number is to identify which atom of this type, and x y z are the\n" "fractional coordinates in the unit cell. If the position is more easily represented as a fraction\n" "such as 1/3, 1/4, 5/6, etc., it may be given in this form.\n" "\n" "\n" "average\n" "\n" "\n" "causes the program to draw the average structure of an incommensurately modulated crystal\n" "even if information about positional or occupancy modulation is available in its CIF file.\n" "\n" "\n" "axislines width color\n" "\n" "defines the width and color of the lines that depict the principal axes of ellipsoids. The color\n" "defaults to dark gray (Gray20). If this is not given, any ellipsoids will be drawn with principal\n" "axes of 0.00015 times the overall scale factor, which should normally be appropriate.\n" "\n" "\n" " background color\n" "\n" "sets the color of the background of the graphical views. The default color is white.\n" "\n" "\n" " bestplane number name1 name2 ... nameN width height color\n" "\n" "causes the program to calculate the best fitting plane through a subset of atoms, where number\n" "is the number of unique atom names (name and number, e.g. C8) name1 to nameN that follow.\n" "The plane is drawn as a rectangle of dimensions width x height in the given color.\n" "\n" "\n" " betaij name number color\n" "\n" "defines the anisotropic thermal coefficients for an atom and color of the ellipsoid. The name and\n" "number should correspond to the atom input described above. In the POV version of the program, the\n" "principal ellipses are drawn in black. The ellipses will, of course, be invisible if the ellipsoid\n" "is also black.\n" "\n" "\n" " bij or Bij name color\n" "\n" "defines the anisotropic thermal coefficients for an atom and the color of the ellipsoid to be drawn.\n" "The name and number should correspond to the atom input described above.\n" "\n" "\n" " bond name1 name2 radius min max color\n" "\n" "where name1 and name2 indicate the types of atoms to be connected by a bond, radius is the radius\n" "of the resulting cylinder, and the minimum and maximum lengths are given in the same units as the\n" "unit cell.\n" "\n" "\n" " box radius color\n" "\n" "defines the radius and color of the cylinders that form the unit cell boundary. If radius is 0.0,\n" "plotting of the unit cell is suppressed. The radius of the cylinders will be scaled with the size\n" "of the drawing. The default size is 0.02.\n" "\n" "\n" " cell a b c alpha beta gamma\n" "\n" "unit-cell lengths and angles. If no angles are listed, they are assumed to be the fixed values for\n" "the symmetry class.\n" "\n" "\n" " clip xmin xmax ymin ymax zmin zmax\n" "\n" "defines a-,b-,c- clipping range in fractions of the axes. Any bonds extending beyond these limits\n" "will be cut off at half-length. This command is to be used in conjunction with the pack keyword to\n" "produce 'dangling' bonds in the display of framework structures.\n" "\n" "\n" " cutout color (used only for POV and openGL)\n" "\n" "sets the POV generation of thermal ellipsoids to have one octant removed, as in the program ORTEP.\n" "If this command is not given, all ellipsoids will be complete. The color is for the planes that\n" "describe the edges of the cutout.\n" "\n" "\n" " dash name1 name2 radius min max color\n" "\n" "where name1 and name2 indicate the types of atoms to be connected by a dashed bond, radius is the\n" "radius of the resulting cylinder, and the minimum and maximum lengths are given in the same units\n" "as the unit cell.\n" "\n" "\n" " depthcue depth (POV and openGL only)\n" "\n" "defines the extent to which the size of polyhedral edges is increased as the edge is closer to the\n" "viewer.\n" "\n" "\n" " edges radius color\n" "\n" "defines the thickness and color of cylinders along the edges of polyhedra that may be used to\n" "emphasize the faces. The radius of these cylinders will also be scaled with the size of the drawing.\n" "By default, black edges of size 0.02 will be drawn.\n" "\n" "\n" " ellipcolor name number color\n" "\n" "defines the color for ellipsoids when the thermal ellipsoid information has been read from a CIF,\n" "GSAS, SCHAKAL or SHELX import or inline file. The name and number must match the identification\n" "information in the input file. The parameter number may be an asterisk (*) to indicate all atoms\n" "with that name. In addition, these input lines must be after the import or inline command.\n" "\n" "\n" " ellipsoids probability\n" "\n" "sets the size of the ellipsoid such that that fraction of the electron density is contained within\n" "the bounding surface. Use either 0.50 or 50 to get the standard (default) 50% ellipsoids.\n" "\n" "\n" " finish ambient diffuse specular roughness\n" "\n" "defines parameters for the POV lighting functions that are applied to\n" "all surfaces. Suggested values are 0.7 0.3 0.08 0.01 to reduce the harsh\n" "contrasts that can result from the default material properties in POV.\n" "\n" "\n" " frame comment\n" "\n" "similar to 'end', marks the division between two complete sets of input that are to be superimposed\n" "in a single output file. Use this where you would otherwise have to create separate datafiles (e.g.\n" "one showing polyhedra, the other selected bonds) and join the resulting POV or VRML files.\n" "For V4.1 and later, each frame may have different space groups, pack range, and object descriptions.\n" "With this functionality, a single drawing can represent a cage-compound framework with an adsorbed\n" "molecule that has lower symmetry than the framework. Another option is to draw ball-and-stick and\n" "polyhedral pictures in side-by-side unit cells.\n" "\n" "\n" " import cif filename datablock\n" " import csd filename (or fdat filename)\n" " import gsas filename phasenumber\n" " import pcr filename phasenumber\n" " import schakal filename\n" " import shelx filename\n" " import wien2k filename\n" " import discus filename\n" " import exciting filename\n" " import elk filename\n" "\n" "causes the program to read information from the external file specified.\n" "Import filters have been written for the CIF, FDAT (Cambridge Structure Database=CSD), FullProf (pcr),\n" "GSAS, SCHAKAL, SHELX, DISCUS, WIEN2k and ELK (Exciting) formats.\n" "For GSAS and FullProf format, the number of the phase should also be given. For CIF format, the\n" "data block number should be given.\n" "From these files, the atomic coordinates, thermal parameters, unit cell, and space group will be read.\n" "To turn on ellipsoid output, and to set colors for the ellipsoids, use the ellipcolor command.\n" "\n" "\n" " inline csd (or fdat)\n" " inline schakal\n" " inline shelx\n" " inline wien2k\n" "\n" "is similar to import, except that the foreign input information is included in the DRAWxtl input file\n" "in the lines immediately following this command. This form presently works for FDAT,\n" "SCHAKAL, SHELX and WIEN2k data. To turn on ellipsoid output, and to set colors for the ellipsoids,\n" "use the ellipcolor command.\n" "\n" "\n" " labelscale size\n" "\n" "changes the relative size of 'labeltext' entries. The default is 1.0\n" "\n" "\n" " labeltext x y z text\n" "\n" "places the text at position x,y,z\n" "\n" "\n" " list maxdist\n" "\n" "causes the program to list bond distances up to 'maxdist' in the preliminary scan. If this command is\n" "not given, 'maxdist' defaults to 3.5 of the input units. If pm are used, this input will definitely be needed\n" "\n" "\n" " lonepair name number height radius1 radius2 color\n" "\n" "creates the specified 'number' (either 1 or 2) of cones representing free electron pairs extending from\n" "atom 'name', where 'height' is the length of the cone, 'radius1' is the size of the tip, and 'radius2'\n" "is the size of the spherical end cap. The position of the cone is derived from those of the neighboring\n" "atoms within a search range governed by the 'list' keyword (or 3.0 units by default).\n" "Electron pairs point at the vertices of a tetrahedron by default - use a negative value for\n" "'number' to create one or two electron pairs on an atom in a planar environment.\n" "\n" "\n" " lookat u1 u2 u3 v1 v2 v3\n" "\n" "causes the program to select an orientation such that vector u is towards the viewer, and\n" "(u x v) * u is horizontal.\n" "\n" "\n" " mag_trans Aa Ab Ac Ba Bb Bc Ca Cb Cc\n" "\n" "describes the relationship between the magnetic and nuclear unit cells. In this notation, the\n" "upper-case letter states which of the magnetic axes is being described, and the lower-case\n" "letter corresponds to the nuclear cell axis. This matrix defaults to the identity.\n" "\n" "\n" " magnification factor\n" "\n" "sets the factor to modify the overall scaling in case the automatic value is not correct.\n" "\n" "\n" " mapcalclimits xmin xmax ymin ymax zmin zmax\n" "\n" "describes the region of direct space (in fractional coordinates) for which the map has been calculated.\n" "Map types that are self documenting such as FullProf's GFOURIER and JANA2000 do not need this line.\n" " For other types, 0 to 1 in all three directions will be assumed.\n" "\n" "\n" " mapcontour level style color\n" "\n" "defines a new contour at 'level'. The style can be either 'mesh' or 'solid', and the color is\n" "set by 'color'\n" "\n" "\n" " mapcontour2d lower step upper color\n" "\n" "defines a new set of 2d contours beginning at 'lower', with 'step' between contours. No contours\n" "beyond 'top' will be drawn. The color is set by 'color'. See the 'mapregion' command to see how\n" " to set 2d mode.\n" "\n" "\n" " maplegend\n" "\n" "draws a color ramp legend in the top left corner of the image\n" "\n" "\n" " mapread maptype filename calctype resol\n" "\n" "reads a Fourier map of type 'maptype' from the file named 'filename'. At present, GSAS-style\n" "(maptype = grd), JANA2000-style (maptype = stf), WIEN2k (maptype = w2k), VASP (maptype = vsp),\n" "FullProf (GFOURIER output, maptype = flp), and O Format (maptype = dn6) electron density maps \n" "are read, as are electron density and ELF files from the FP-LAPW program EXCITING (maptype=exc)\n" "or its successor ELK and files in XCrysDen format (maptype=xsf).\n" "If a Shelx/Cif-style Fo/Fc file (maptype = fcf) or a JANA-style M80 file (maptype = m80) is given,\n" " the electron density is calculated during the initial read, which may take a few seconds. Both\n" " A/B and Fo/phi data formats (Shelx commands LIST 3 and LIST 6) are supported. The calctype may be\n" " 'Fo', 'Fc', 'Fo-Fc', or '2Fo-Fc' to indicate the type of map to calculate. If this parameter is not\n" " given, an 'Fo' map is calculated. Parameter resol indicates the number of steps per cell unit.\n" " If not given, the value is set to 4\n" "\n" "\n" " mapregion xmin xmax ymin ymax zmin zmax\n" "\n" "describes the region of direct space (in fractional coordinates) that the map is to be displayed\n" "in the output. If not entered, these values default to the values given under 'mapcalclimits'. If\n" "the difference between the maximum and the minimum along one direction is zero, a 2d map will be\n" "plotted for the other two coordinates.\n" "\n" "\n" " mapslice px py pz nx ny nz type\n" "\n" "describes a planar slice through a fourier map at the location given by the coordinates px,py,pz\n" "of a point in the plane and in the orientation determined by the plane normal nx,ny,nz.\n" "Possible type values are 1 (contoured slice), 2 (solid, color-coded blue to red) or 3 (solid, black\n" "to white).\n" "\n" "\n" " molcomp dist\n" "\n" "causes any incomplete molecules in the display box to be completed. The value of dist defines the\n" "maximum intramolecular distance. Caution: If this distance is greater than any intermolecular distance,\n" "or if the material is not molecular, the display list will overflow.\n" "\n" "\n" /* " molecule atom_name atom_number dist\n" "\n" "sets up a molecular completion command about the atom specified by the atom name and number.\n" "This command is identical to a pack command about the position of the specified atom, followed\n" "by a molcomp command. The caution stated in the molcomp command also applies here.\n" "\n" "\n" */ " nolabels\n" "\n" "removes all axis labels from the output diagrams.\n" "\n" "\n" " noshadow\n" "\n" "causes objects in the POV file not to cast shadows.\n" "\n" "\n" " occupancy name average minimum\n" "\n" "defines the occupancy of the named site in the average structure of a modulated system,\n" "and the occupancy threshold for including individual copies in a plot of the modulated\n" "structure.\n" "Use a negative value for the sphere radius to scale atom sizes by their individual site\n" "occupancies.\n" "\n" "\n" " origin xcenter ycenter zcenter\n" "\n" "defines center of view box in crystal coordinates (defaults to 0.5 0.5 0.5).\n" "\n" "\n" " orthographic\n" "\n" "causes the camera to be changed from the normal perspective view to an orthographic view.\n" "\n" "\n" " pack xmin xmax ymin ymax zmin zmax\n" "\n" "defines a-,b-,c- plotting range in fractions of the axes, similar to the PLUTO (Motherwell & Clegg 1978))\n" "PACK RANGE command (this is especially useful for highly oblique cells, where the orthorhombic\n" "view box does not always give satisfactory results). When drawing multiple frames, each frame can\n" "have distinct packing values. If new values are not defined, they will be derived from the previous\n" "frame.\n" "\n" "\n" " phaseshift value1 value2 value3\n" "\n" "defines the initial phases t_n of the n'th modulation wave in a modulated structure.\n" "\n" "\n" " phong value size (used only for POV and openGL)\n" "\n" "defines the amount of Phong highlighting on spheres and ellipsoids. The value ranges between 0.0\n" "and 1.0, where 0.0 gives no highlight, and 1.0 causes complete saturation at the center of the highlight.\n" "The size ranges from 1.0 (very dull) to 250 highly) polished). The default quantities are 0.1 and 1.0,\n" "which gives a large, dull highlight. If value is 0.0, the image can be rendered much more quickly.\n" "\n" "\n" " plane name length color\n" "\n" "defines the center of a plane group, such as CO3 that is to be drawn in a structure, where name is the\n" "name of the atom at the center and length is the maximum distance to coordinating anions.\n" "\n" "\n" " polyedge name radius color\n" "\n" "defines the thickness and color of cylinders used to emphasize the faces along the edges of polyhedra\n" "for atom 'name'. The radius of these cylinders will also be scaled with the size of the drawing.\n" "\n" "\n" " polysz name length color\n" "\n" "defines a polyhedron, where name is the name of an atom at the center of a polyhedron and length is\n" "the maximum length of distances to atoms that are to be considered as the vertices of the polyhedron.\n" "The polyhedra can be of any desired complexity. For polyhedra with both upper and lower limits\n" "(which might be desirable for intermetallic compounds), use the 'shell' command. To control both\n" "center and target atoms, use the 'polyvert' command\n" "\n" "\n" " polytolerance factor\n" "\n" "modifies the internal limit for the deviation of vertices from the common plane. While the default\n" "value (0.1) will always generate correct drawings, it may sometimes be desirable to increase it to\n" "create idealized views of nearly symmetrical polyhedra that would otherwise show creased surfaces.\n" "\n" "\n" " polyvert name1 name2 length color\n" "\n" "defines a polyhedron, where atoms of type name1 are at the center of the polyhedron, atoms of\n" "type name2 are at the vertices and length is the maximum distance to be included.\n" "\n" "\n" " qvector value1 value2 value3\n" "\n" "defines the components of the wave vector q for a modulated structure\n" "\n" "\n" " rem text\n" " REM text\n" "\n" "Any line preceded by this command is ignored.\n" "\n" "\n" " shell name length1 length2 color\n" "\n" "defines a polyhedral hull, where name is the name of an atom at the center of a polyhedron and\n" "length1 and length2 are the minimum and maximum lengths of distances to atoms that are to be\n" "considered as the vertices of the polyhedron. The polyhedra can be of any desired complexity,\n" "and can be stacked as desired.\n" "\n" "\n" " slab a b c alpha beta gamma xoff yoff zoff xrot yrot zrot flag\n" "\n" "defines a (possibly oblique) cutout box of the specified axis lengths and\n" "angles that is offset by xoff,yoff zoff from the origin of the structure\n" "and rotated at angles xrot yrot zrot relative to it. If flag is set to 1,\n" "any part of the structure outside the box is deleted. If flag is 2, the\n" "outline of the box is overlaid on the unchanged image to allow accurate\n" "placement of the cutout box.\n" "\n" "\n" " spgp symbol\n" " spgr symbol\n" " sgrp symbol\n" "\n" "Space Group name consisting of the Bravais lattice symbol (must be upper case) followed by a space,\n" "the elements parallel to the first axis followed by a space, etc. Examples are I 41/a m d, P 21/n, I a 3 d,\n" "P b n m, etc. The generators will always select the origin choice with a center of symmetry at the\n" "origin. Furthermore, all monoclinic cells will have the unique axis parallel to the b axis, unless the\n" "full symbol is used, i.e. P 1 1 21/n describes a monoclinic cell with c as the unique axis. N.B.:\n" "Rhombohedral space groups must be represented in the hexagonal form.\n" "\n" "\n" " sphere name radius color\n" " sphere name number radius color\n" "\n" "where name is a one- or two-character symbol of the atom type, radius is the radius of the sphere in\n" "the input units, and color is the color of the sphere to be drawn. If the first form is used, all atoms with\n" "that name will be drawn. The second restricts the command to that name and number only\n" "\n" "\n" " title, titl text\n" "\n" "General description of the structure - this line may appear anywhere in the file, but is generally first.\n" "\n" "\n" " uij, Uij name number u color\n" "\n" "defines the anisotropic thermal coefficients for an atom and color of the ellipsoid. The name and\n" "number should correspond to the atom input described above.\n" "\n" "\n" " values name * radius\n" " values name number radius\n" "\n" "defines additional atomic properties for the given element or individual atom. Currently the\n" "only supported property is the van der Waals radius to be used in cavity calculations (see the\n" "''voids'' keyword).\n" "\n" "\n" " vectors posx posy posz\n" "\n" "turns on the orientation vector triple at a corner of the diagram. The optional parameters pos[xyz]\n" "specify the location of the origin. If not given, the program will guess at a location\n" "\n" "\n" " view xrot yrot zrot\n" "\n" "where xrot, yrot and zrot are view rotation angles in Cartesian space. These values correspond to a\n" "rotation of xrot about the x axis, followed by a rotation of yrot about the new y axis, and, a rotation\n" "of zrot about the new z axis.\n" "\n" "\n" " voids method probe_radius gridx gridy gridz color\n" "\n" "causes cavities in the structure to be determined using the given method and probe radius (e.g.\n" "1.4 for a water molecule). gridx, gridy and gridz determine the resolution of the grid used\n" "for subdividing the unit cell. Currently supported methods are 1 for a slow but reliable, sequential\n" "test at all gridpoints, 2 for using the MSMS program of Sanner, and 3 for a pseudorandom sampling\n" "of points. Methods 2 and 3 should be considered experimental.\n" "\n" "\n" " vrml1\n" "\n" "causes the output VRML file to have the VRML1 syntax (as opposed to the newer VRML97 standard)\n" "\n" "\n" " x3d\n" "\n" "causes the output VRML file to have X3D 'Classic VRML' encoding and .x3dv extension\n" "\n" "\n" " xyzoff u1 u2 u3\n" "\n" "causes all atom coordinates to be shifted by -u. This command is used whenever the origin defined for\n" "a structure does not conform to the standard origin selected by the space-group generator.\n" "\n" "\n" " end\n" " END\n" "\n" "The last line of a file that is read. Any information past this point will be ignored.\n" "\n" "\n" "The maximum line length is 255 characters - everything beyond this limit is ignored.\n" "\n" "Sample input file\n" "\n" "title Buckyball with balls and sticks\n" "cell 14.16 14.16 14.16\n" "pack -.3 .3 -.3 .3 -.3 .3\n" "spgp F m 3\n" "sphere c 0.4 Red filter 0.3\n" "bond c c 0.1 1.2 1.5 Gray30\n" "atom c 1 0.04908 0.00000 0.24510\n" "atom c 2 0.10028 0.08284 0.21346\n" "atom c 3 0.18313 0.05120 0.16226\n" "origin 0 0 0\n" "magnification 0.7\n" "view -18 0 0\n" "end\n" }; static int zero = 0; if (helpwindow) { helpwindow->show (); return; } helpwindow = new Fl_Window (50, 50, 680, 450, "Input File Commands"); helpwindow->resizable (helpwindow); helpwindow->begin (); helpwindow->callback ((Fl_Callback *) View_Help_Close_cb, &zero); Fl_Text_Editor *display = new Fl_Text_Editor (0, 0, 680, 410); helpbuf = new Fl_Text_Buffer; display->buffer (helpbuf); display->textsize (13); display->textfont (FL_HELVETICA_BOLD); helpbuf->text (helptext); Fl_Button *o = new Fl_Button (300, 415, 80, 30, "Close"); o->callback ((Fl_Callback *) View_Help_Close_cb, &zero); #if !defined (WIN32) && !defined (__APPLE__) helpwindow->icon ((char *) drvui->icon); #endif helpwindow->end (); helpwindow->show (); } void Spacegroup_Help_cb (void) { // callback routine for help on alternate origin space groups int y; char string2[100]; static int five = 5; if (helpwindow5) { helpwindow5->show (); return; } y = 160 + 100 * drvui->origin1_flag; helpwindow5 = new Fl_Window (50, 50, 440, y, "Space Groups with Alternate Origin"); helpwindow5->begin (); helpwindow5->callback ((Fl_Callback *) View_Help_Close_cb, &five); #if !defined (WIN32) && !defined (__APPLE__) helpwindow5->icon ((char *) drvui->icon); #endif y = 40; Fl_Text_Display *box1 = new Fl_Text_Display (20, y, 380, 0, "Space Group Help"); box1->box (FL_NO_BOX); box1->labelsize (24); box1->labelcolor ((Fl_Color) 1); y += 30; if (drvui->origin1_flag) { Fl_Text_Display *box2 = new Fl_Text_Display (20, y, 380, 0, "The current space group has multiple origins."); box2->box (FL_NO_BOX); box2->labelsize (16); box2->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box3 = new Fl_Text_Display (20, y, 380, 0, "The generator used by DRAWxtl always selects"); box3->box (FL_NO_BOX); box3->labelsize (16); box3->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box4 = new Fl_Text_Display (20, y, 380, 0, "the origin at a center of inversion. If your structure"); box4->box (FL_NO_BOX); box4->labelsize (16); box4->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box5 = new Fl_Text_Display (20, y, 380, 0, "does not display correctly, remove the 'rem' from the"); box5->box (FL_NO_BOX); box5->labelsize (16); box5->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box6 = new Fl_Text_Display (20, y, 380, 0, "following line of your input 'str' file:"); box6->box (FL_NO_BOX); box6->labelsize (16); box6->labelcolor ((Fl_Color) 186); y += 15; sprintf (string2, " rem xyzoff %.3f %.3f %.3f", -drvui->origin_offset[0], -drvui->origin_offset[1], -drvui->origin_offset[2]); Fl_Text_Display *box7 = new Fl_Text_Display (20, y, 380, 20); box7->box (FL_NO_BOX); Fl_Text_Buffer *buff = new Fl_Text_Buffer; box7->textsize (16); box7->textcolor ((Fl_Color) 186); box7->buffer (buff); buff->text (string2); y += 40; } else { Fl_Text_Display *box2 = new Fl_Text_Display (20, y, 380, 0, "The current space group has a single choice of origin, or an"); box2->box (FL_NO_BOX); box2->labelsize (16); box2->labelcolor ((Fl_Color) 186); y += 20; Fl_Text_Display *box3 = new Fl_Text_Display (20, y, 380, 0, "'xyzoff' command is specified. No further action is required."); box3->box (FL_NO_BOX); box3->labelsize (16); box3->labelcolor ((Fl_Color) 186); y += 20; } Fl_Button *p = new Fl_Button (160, y, 80, 30, "Close"); p->callback ((Fl_Callback *) View_Help_Close_cb, &five); helpwindow5->end (); helpwindow5->show (); } void View_Help_Close_cb (Fl_Window *, int *arg) // callback to destruct help window { // callback to close the STR help screens switch (*arg) { case 0: helpwindow->hide (); break; case 1: helpwindow1->hide (); break; case 2: helpwindow2->hide (); break; case 3: helpwindow3->hide (); break; case 4: helpwindow4->hide (); break; case 5: helpwindow5->hide (); break; case 6: helpwindow6->hide (); break; } } DRAWxtl/source/DRAWxtl55/Import.cxx0000644000076400001440000035412211516334070016504 0ustar fingerusers// $Id: Import.cxx 1107 2011-01-19 23:53:52Z martin $ // // Import.cxx - Source module for DRAWxtl V5.5 // Coded using the FLTK 1.1.7 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // // This module contains the following routines: // // import_cif - get structural information from a CIF (Crystallographic Information File) // import_fdat - get structural information from a CSD- or FDAT-format file // import_gsas - get structural information from a GSAS-format file // import_schakal - get structural information from a SCHAKAL-format file // import_shelx - get structural information from a SHELX-format file // import_wien - get structural information from a WIEN2k struct file // import_discus - get structural information from a DISCUS file // import_pcr - get structural information from a FULLPROF-format file // position_cif - position the CIF import file at a specific token // dissect_symbol - split space group name for parsing by symop() #include #include #include #include #if defined(WIN32) #define snprintf _snprintf #endif #include #include "drawxtl.h" #include "draw_ext.h" #include "DRAWxtlViewUI.h" #include "DRAWxtl_proto.h" extern int g_Quick; int position_cif (int numblocks, long startpos, FILE * impin, const char *search_string, char *string); char *dissect_symbol (const char *line); void import_cif (char input[], int in_line, int Quick, int *Block, int frame_no) /* routine to extract structural information from a CIF */ { FILE *impin; char string[256], filename[256], tstring[256]; int U_pos[6], X_pos[3], Id_pos = 0, O_pos = 0, Label_pos = 0; int i, j, sg; int n_items, items; int numblocks; long skip_id; long startpos; int BIJ_flag; static char spgps[230][11]={ "P 1","P -1","P 2","P 21","C 2","P m","P c","C m","C c","P 2/m", "P 21/m","C 2/m","P 2/c","P 21/c","C 2/c","P 2 2 2","P 2 2 21","P 21 21 2","P 21 21 21","C 2 2 21", "C 2 2 2","F 2 2 2","I 2 2 2","I 21 21 21","P m m 2","P m c 21","P c c 2","P m a 2","P c a 21","P n c 2", "P m n 21","P b a 2","P n a 21","P n n 2","C m m 2","C m c 21","C c c 2","A m m 2","A e m 2","A m a 2", "A e a 2","F m m 2","F d d 2","I m m 2","I b a 2","I m a 2","P m m m","P n n n","P c c m","P b a n", "P m m a","P n n a","P m n a","P c c a","P b a m","P c c n","P b c m","P n n m","P m m n","P b c n", "P b c a","P n m a","C m c m","C m c e","C m m m","C c c m","C m m e","C c c e","F m m m","F d d d", "I m m m","I b a m","I b c a","I m m a","P 4","P 41","P 42","P 43","I 4","I 41", "P -4","I -4","P 4/m","P 42/m","P 4/n","P 42/n","I 4/m","I 41/a","P 4 2 2","P 4 21 2", "P 41 2 2","P 41 21 2","P 42 2 2","P 42 21 2","P 43 2 2","P 43 21 2","I 4 2 2","I 41 2 2","P 4 m m","P 4 b m", "P 42 c m","P 42 n m","P 4 c c","P 4 n c","P 42 m c","P 42 b c","I 4 m m","I 4 c m","I 41 m d","I 41 c d", "P -4 2 m","P -4 2 c","P -4 21 m","P -4 21 c","P -4 m 2","P -4 c 2","P -4 b 2","P -4 n 2","I -4 m 2","I -4 c 2", "I -4 2 m","I -4 2 d","P 4/m m m","P 4/m c c","P 4/n b m","P 4/n n c","P 4/m b m","P 4/m n c","P 4/n m m","P 4/n c c", "P 42/m m c","P 42/m c m","P 42/n b c","P 42/n n m","P 42/m b c","P 42/m n m","P 42/n m c","P 42/n c m","I 4/m m m","I 4/m c m", "I 41/a m d","I 41/a c d","P 3","P 31","P 32","R 3","P -3","R -3","P 3 1 2","P 3 2 1", "P 31 1 2","P 31 2 1","P 32 1 2","P 32 2 1","R 3 2","P 3 m 1","P 3 1 m","P 3 c 1","P 3 1 c","R 3 m", "R 3 c","P -3 1 m","P -3 1 c","P -3 m 1","P -3 c 1","R -3 m","R -3 c","P 6","P 61","P 65", "P 62","P 64","P 63","P -6","P 6/m","P 63/m","P 6 2 2","P 61 2 2","P 65 2 2","P 62 2 2", "P 64 2 2","P 63 2 2","P 6 m m","P 6 c c","P 63 c m","P 63 m c","P -6 m 2","P -6 c 2","P -6 2 m","P -6 2 c", "P 6/m m m","P 6/m m c","P 63/m c m","P 63/m m c","P 2 3","F 2 3","I 2 3","P 21 3","I 21 3","P m -3", "P n -3","F m -3","F d -3","I m -3","P a -3","I a -3","P 4 3 2","P 42 3 2","F 4 3 2","F 41 3 2", "I 4 3 2","P 43 3 2","P 41 3 2","I 41 3 2","P -4 3 m","F -4 3 m","I -4 3 m","P -4 3 n","F -4 3 c","I -4 3 d", "P m -3 m","P n -3 n","P m -3 n","P n -3 m","F m -3 m","F m -3 c","F d -3 m","F d -3 c","I m -3 m","I a -3 d"}; g_Quick = Quick; memset (U_pos, 0, sizeof (U_pos)); memset (X_pos, 0, sizeof (X_pos)); if (in_line) { impin = drvui->fpin; startpos = ftell(impin); // Error_Box ("Cannot read inline CIF data. Please use the import instruction"); // return; } else { strcpy (filename, input); startpos = 0; if (!(impin = fopen (filename, "r"))) { if (!Quick) fprintf (drvui->flout, "Unable to open CIF file %s\n", filename); Error_Box ("Cannot Open CIF Import File, Run aborted."); return; } } memset (string, 0, 255); memset (tstring, 0, 255); numblocks = *Block; if (!numblocks) { char dataname[2040] = ""; for (;;) { if (!get_next_token (string, 256, impin)) break; /* out on EOF */ if (!strncmp (string, "data_", 5)) { char tmp[40], tmp2[10]; sscanf (string, "%s", tmp); sprintf (tmp2, " %d. ", ++numblocks); strcat (dataname, tmp2); strcat (dataname, tmp); strcat (dataname, "\n"); } } if (numblocks > 1) { sprintf (tstring, "This CIF has %d data blocks with labels\n%s.\nPlease enter the number" " of the one to use:", numblocks, dataname); const char *which = fl_input (tstring, "1"); if (!which) { if (!in_line) fclose (impin); return; // Cancel button was pressed } strcpy (string, which); (void) sscanf (string, "%d", &numblocks); *Block = numblocks; /* return to caller */ } else { *Block = 1; } } if (position_cif (numblocks, startpos, impin, "_cell_length_a", string)) { Error_Box ("Error finding cell (a) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[0]); if (position_cif (numblocks, startpos, impin, "_cell_length_b", string)) { Error_Box ("Error finding cell (b) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[1]); if (position_cif (numblocks, startpos, impin, "_cell_length_c", string)) { Error_Box ("Error finding cell (c) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[2]); if (position_cif (numblocks, startpos, impin, "_cell_angle_al", string)) { Error_Box ("Error finding cell (alpha) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[3]); if (position_cif (numblocks, startpos, impin, "_cell_angle_be", string)) { Error_Box ("Error finding cell (beta) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[4]); if (position_cif (numblocks, startpos, impin, "_cell_angle_ga", string)) { Error_Box ("Error finding cell (gamma) in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } get_next_token (string, 256, impin); (void) sscanf (string, "%f", &drvui->lat_con[5]); if (!Quick) { fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); if (drvui->lat_con[0] == drvui->lat_con[1] && drvui->lat_con[1] == drvui->lat_con[2] && drvui->lat_con[3] == drvui->lat_con[4] && drvui->lat_con[4] == drvui->lat_con[5] && drvui->lat_con[3] != 0.0 && fabs (drvui->lat_con[3] - 90.0f) > 0.01f) { fprintf (drvui->flout, "***** Warning - rhombohedral settings are not supported.\n"); fprintf (drvui->flout, "***** Please transform to standard hexagonal setting.\n"); Error_Box ("Rhombohedral cells are not supported\n" "Please transform to standard hexagonal setting first\n"); } } i = -1; if (position_cif (numblocks, startpos, impin, "_space_group_ssg_name", string)) { i = 0; /* indicate not found */ if (!position_cif (numblocks, startpos, impin, "_space_group_symop_ssg_id", string)) i = -1; } j = 1; sg = 0; if (i == 0) { if (position_cif (numblocks, startpos, impin, "_symmetry_space_group_name_H-M", string)) if (position_cif (numblocks, startpos, impin, "_symmetry_Int_Tables_number", string)) if (position_cif (numblocks, startpos, impin, "_space_group_IT_number", string)) j = 0; /* indicate not found */ } if (i == -1 && drvui->modulated != -1) { if (!Quick) { fprintf (drvui->flout, "****** this CIF describes a modulated structure -- \n"); fprintf (drvui->flout, "****** use the 'average' keyword to display average structure only\n"); } drvui->modulated = 1; j = 1; } if (j != 0) { fgets (string, 255, impin); for (i = 0; i < 60; i++) if (string[i] == (char) 34) string[i] = (char) 39; tstring[0] = 's'; tstring[1] = 'p'; tstring[2] = 'g'; tstring[3] = 'r'; tstring[4] = ' '; j=atoi(string); if (j>0&& j<231) { strcat(tstring,spgps[j-1]); symop(tstring); sg=1; } else { if (string[0] != '?') { if ( strchr (string, (char) 39)) { for (i = 0; i < 60; i++) if (string[i] == (char) 39) break; if (strchr (string, ':')) { // WJJ notation has reference sg between colons for (i++; i < 60; i++) if (string[i] == ':') break; } for (i++, j = 5; i < 60; i++) if (string[i] == (char) 39 || string[i] == (char) 40 || string[i] == ':') break; else tstring[j++] = string[i]; tstring[j] = '\0'; } else { Blank_Strip(string); strcat(tstring,string); } for (i = 0; i < 60; i++) { if (tstring[i] == 'H') tstring[i] = ' '; /* remove any H from rhomb. spgrps */ if (tstring[i] == 'S') tstring[i] = ' '; /* remove any S from monoclinic spgrps */ } if (tstring[6] != ' ') { /* no space after lattice symbol, need to dissect line first */ char *spstring = dissect_symbol (tstring + 5); if (!Quick) fprintf (drvui->flout, "****** %s\n", spstring); symop (spstring); free (spstring); } else { if (!Quick) fprintf (drvui->flout, "****** %s\n", tstring); symop (tstring); } sg = 1; } else { if (!Quick) fprintf (drvui->flout, "****** this CIF does not contain a space group name\n"); } } } else { if (!Quick) fprintf (drvui->flout, "****** this CIF does not contain a space group record\n"); } if (sg == 0 && drvui->sys == 0) { j = 1; if (position_cif (numblocks, startpos, impin, "_symmetry_equiv_pos_site_id", string)) skip_id = 0; // no id token in the symop table else skip_id = ftell (impin); // save position of id token if (skip_id == 0) { // try modern spelling if (position_cif (numblocks, startpos, impin, "_space_group_symop_id", string)) skip_id = 0; // no id token in the symop table else skip_id = ftell (impin); // save position of id token } if (position_cif (numblocks, startpos, impin, "_symmetry_equiv_pos_as_xyz", string)) j = 0; /* indicate not found, but no error */ if (j == 0) { /* try modern spelling */ if (position_cif (numblocks, startpos, impin, "_space_group_symop_operation_xyz", string)) j = 0; } /* indicate not found, but no error */ if (j == 0) { if (!Quick) fprintf (drvui->flout, "****** this CIF contains neither a space group nor a list of symmetry operations\n"); } else { char *p, *pp; int k; drvui->acentric = 1; /* initialize symmetry arrays */ for (i = 0; i <= 23; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[i][j] = 0.0; for (k = 0; k <= 2; ++k) drvui->ss[i][j][k] = 0; } } for (i = 0; i <= 2; ++i) { drvui->lat_pos[0][i] = 0.0; drvui->ss[0][i][i] = 1; for (j = 0; j <= 3; ++j) drvui->spg[i][j] = ' '; } drvui->ng = 0; /* find out our current position (i.e. that of the _pos_as_xyz token) in the CIF file. if it is smaller than that of the _id token, we need not strip id numbers from the symmetry operation table */ if (ftell (impin) < skip_id) skip_id = 0; fgets (string, 255, impin); while (strlen (string) > 2) { fgets (string, 255, impin); for (j = 0; j < (int) strlen (string); j++) if (string[j] == (unsigned char) 39 || string[j] == (unsigned char) 34) string[j] = ' '; /* single or double quote */ if (skip_id > 0) Token_Strip (string, 2); Blank_Strip (string); if (strlen (string) < 3) break; if (strstr (string, "-x, -y, -z")) { drvui->acentric = 0; break; } drvui->ng++; if (drvui->ng > 23) { Error_Box ("Please supply a spacegroup name - either in the CIF file itself\n" "or in a 'spgr' command preceding the 'import' line in the str file"); break; } p = strstr (string, ","); *p = '\0'; getsym (string, drvui->ng - 1, 0); *p = ' '; p++; pp = strstr (p, ","); *pp = '\0'; getsym (p, drvui->ng - 1, 1); pp++; getsym (pp, drvui->ng - 1, 2); } findsys (); find_lattice_type (); } } if (drvui->modulated >= 1) { // parse all symmetry lines to preserve superspace symmetry j = 1; if (position_cif (numblocks, startpos, impin, "_space_group_symop_ssg_id", string)) skip_id = 0; // no id token in the symop table else skip_id = ftell (impin); // save position of id token if (position_cif (numblocks, startpos, impin, "_space_group_symop_ssg_operation_algebraic", string)) j = 0; /* indicate not found, but no error */ if (j == 0) { if (!Quick) fprintf (drvui->flout, "****** this CIF does not contain superspace symmetry operations\n"); } else { char *p, *pp; int k; drvui->acentric = 1; /* initialize symmetry arrays */ for (i = 0; i <= 23; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[i][j] = 0.0; drvui->ts_m[i][j] = 0.0; for (k = 0; k <= 2; ++k) { drvui->ss[i][j][k] = 0; drvui->ss_m[i][j][k] = 0; } } } for (i = 0; i <= 2; ++i) { drvui->lat_pos[0][i] = 0.0; drvui->ss[0][i][i] = 1; drvui->ss_m[0][i][i] = 1; for (j = 0; j <= 3; ++j) drvui->spg[i][j] = ' '; } for (i = 0; i < 3; ++i) { drvui->cell_vec[0][i] = 0.0; drvui->cell_vec[1][i] = 0.0; drvui->cell_vec[2][i] = 0.0; } drvui->ng = 0; /* find out our current position (i.e. that of the _symop_ token) in the CIF file. if it is smaller than that of the _id token, we need not strip id numbers from the symmetry operation table */ if (ftell (impin) < skip_id) skip_id = 0; fgets (string, 255, impin); while (strlen (string) > 2) { int kk; char temp_string[256]; fgets (string, 255, impin); if (skip_id > 0) Token_Strip (string, 2); for (j = 0; j < (int) strlen (string); j++) if (string[j] == (unsigned char) 39 || string[j] == (unsigned char) 34) string[j] = ' '; Blank_Strip (string); if (strlen (string) < 3 || string[0] == '_') break; if (!drvui->ng) { if (strstr (string, "x5")) /* get the order of the modulation */ drvui->modulated = 2; if (strstr (string, "x6")) drvui->modulated = 3; } if (drvui->modulated < 3) /* fill in parts of ss_m not included in input line */ drvui->ss_m[drvui->ng][2][2] = 1; if (drvui->modulated < 2) drvui->ss_m[drvui->ng][1][1] = 1; drvui->ng++; strcpy (temp_string, string); strcat (temp_string, ","); p = temp_string; for (kk = 0; kk < 6; kk++) { pp = strstr (p, ","); *pp = '\0'; getsym (p, drvui->ng - 1, kk); p = ++pp; if (strlen (p) < 2) kk = 6; } } findsys (); find_lattice_type (); } } /* skip through file to atom_site */ if (position_cif (numblocks, startpos, impin, "_atom_site_", string)) { Error_Box ("Error finding _atom_site_ in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } /* first _atom_site_ line in string need to find position of label, x, y, and z */ j = 0; while (!strncmp (string, "_atom_site_", 11)) { if (!strncmp (string, "_atom_site_label", 16)) Label_pos = j; if (!strncmp (string, "_atom_site_fract_x", 18)) X_pos[0] = j; if (!strncmp (string, "_atom_site_fract_y", 18)) X_pos[1] = j; if (!strncmp (string, "_atom_site_fract_z", 18)) X_pos[2] = j; if (!strncmp (string, "_atom_site_occupancy", 20)) O_pos = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } n_items = j; for (;;) { if (!strncmp (string, "loop_", 5) || !strncmp (string, "data_", 5) || !strncmp (string, "_", 1)) break; for (items = 0; items < n_items; items++) { if (items == Label_pos) { j = 0; drvui->atoms[natom].atom_n = 0; strcpy (drvui->atoms[natom].atom_l, " "); for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[i] - 48; } else { drvui->atoms[natom].atom_l[j++] = string[i]; if (j > 3) j = 3; } } } else if (items == X_pos[0]) { (void) sscanf (string, "%f", &drvui->atoms[natom].atom_xyz[0]); } else if (items == X_pos[1]) { (void) sscanf (string, "%f", &drvui->atoms[natom].atom_xyz[1]); } else if (items == X_pos[2]) { (void) sscanf (string, "%f", &drvui->atoms[natom].atom_xyz[2]); } else if (items == O_pos) { (void) sscanf (string, "%f", &drvui->atoms[natom].occupancy); } if (!get_next_token (string, 256, impin) || !strlen (string)) { // Error_Box("End of File while reading atoms in CIF Import File. loop_ added."); strcpy (string, "loop_"); } } if (!Quick) { fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); fflush (drvui->flout); } drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; drvui->atoms[natom].atom_ismod = 0; drvui->atoms[natom].occ_ismod = 0; drvui->atoms[natom++].min_occ = 0.; check_dynamic_storage (); } j = 1; /* skip through file to atom_site_aniso */ if (position_cif (numblocks, startpos, impin, "_atom_site_aniso", string)) { j = 0; // indicate not found, but no error } if (j == 1) { // only do if there are anisotropic temperature factors /* first _atom_site_aniso line in string need to find position of label, U11, etc */ BIJ_flag = 0; j = 0; while (!strncmp (string, "_atom_site_aniso", 16)) { if (!strncmp (string, "_atom_site_aniso_label", 22)) Label_pos = j; if (!strncmp (string, "_atom_site_aniso_U_11", 21)) U_pos[0] = j; if (!strncmp (string, "_atom_site_aniso_U_22", 21)) U_pos[1] = j; if (!strncmp (string, "_atom_site_aniso_U_33", 21)) U_pos[2] = j; if (!strncmp (string, "_atom_site_aniso_U_12", 21)) U_pos[3] = j; if (!strncmp (string, "_atom_site_aniso_U_13", 21)) U_pos[4] = j; if (!strncmp (string, "_atom_site_aniso_U_23", 21)) U_pos[5] = j; if (!strncmp (string, "_atom_site_aniso_B_11", 21)) { U_pos[0] = j; BIJ_flag = 1; } if (!strncmp (string, "_atom_site_aniso_B_22", 21)) U_pos[1] = j; if (!strncmp (string, "_atom_site_aniso_B_33", 21)) U_pos[2] = j; if (!strncmp (string, "_atom_site_aniso_B_12", 21)) U_pos[3] = j; if (!strncmp (string, "_atom_site_aniso_B_13", 21)) U_pos[4] = j; if (!strncmp (string, "_atom_site_aniso_B_23", 21)) U_pos[5] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ // Error_Box("End of File while reading Uij in CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } n_items = j; for (;;) { if (!strncmp (string, "_", 1) || strstr (string, "loop_")) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { drvui->ellips[drvui->n_ellips].ellips_n = 0; strcpy (drvui->ellips[drvui->n_ellips].ellips_l, " "); /* initialize ellipsoid name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { drvui->ellips[drvui->n_ellips].ellips_n = 10 * drvui->ellips[drvui->n_ellips].ellips_n + (int) string[i] - 48; } else { drvui->ellips[drvui->n_ellips].ellips_l[j++] = string[i]; if (j > 3) j = 3; } } } drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; drvui->do_ellipsoids = 1; if (U_pos[0] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[0]); if (U_pos[1] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[1]); if (U_pos[2] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[2]); if (U_pos[3] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[3]); if (U_pos[4] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[4]); if (U_pos[5] == items) (void) sscanf (string, "%f", &drvui->ellips[drvui->n_ellips].ellips[5]); if (drvui->auto_ellipse == 1) { if (BIJ_flag) drvui->ellips[drvui->n_ellips].ell_type = 1002; // Bij with ellipcolor else drvui->ellips[drvui->n_ellips].ell_type = 1001; // Uij with ellipcolor memset (drvui->ellips[drvui->n_ellips].ellips_col, 0, 40); strcpy (drvui->ellips[drvui->n_ellips].ellips_col, "Gray30"); } else { if (BIJ_flag) drvui->ellips[drvui->n_ellips].ell_type = 2; // Bij else drvui->ellips[drvui->n_ellips].ell_type = 1; // Uij } if (items < n_items - 1) get_next_token (string, 255, impin); } if (!Quick) fprintf (drvui->flout, "****** Uij %c%c%c%c%3d %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", drvui->ellips[drvui->n_ellips].ellips_l[0], drvui->ellips[drvui->n_ellips].ellips_l[1], drvui->ellips[drvui->n_ellips].ellips_l[2], drvui->ellips[drvui->n_ellips].ellips_l[3], drvui->ellips[drvui->n_ellips].ellips_n, drvui->ellips[drvui->n_ellips].ellips[0], drvui->ellips[drvui->n_ellips].ellips[1], drvui->ellips[drvui->n_ellips].ellips[2], drvui->ellips[drvui->n_ellips].ellips[3], drvui->ellips[drvui->n_ellips].ellips[4], drvui->ellips[drvui->n_ellips].ellips[5]); drvui->ellips[drvui->n_ellips++].ellips_ismod = 0; check_dynamic_storage (); if (!get_next_token (string, 256, impin)) { // Error_Box("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } drvui->auto_ellipse = 0; } if (drvui->modulated >= 1) { int axis = 0; int elem = 0; int theatom = 0; drvui->no_mod_vectors = 0; /* unit cell wave vectors */ /* skip through file to cell_wave_vector_seq_id line */ if (position_cif (numblocks, startpos, impin, "_cell_wave_vector_seq_id", string)) { Error_Box ("Error finding _cell_wave_vector in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } j = 0; if (!Quick) fprintf (drvui->flout, "******\n****** Cell Modulation Vector(s)\n****** No. " "Components\n******\n"); while (!strncmp (string, "_cell_wave_vector", 17)) { if (!strncmp (string, "_cell_wave_vector_x", 19)) X_pos[0] = j; if (!strncmp (string, "_cell_wave_vector_y", 19)) X_pos[1] = j; if (!strncmp (string, "_cell_wave_vector_z", 19)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } n_items = j; drvui->no_cell_vec = 0; for (;;) { if (!strncmp (string, "loop_", 5) || !strncmp (string, "data_", 5) || !strncmp (string, "_", 1)) break; for (items = 0; items < n_items; items++) { if (items == X_pos[0]) { (void) sscanf (string, "%f", &drvui->cell_vec[drvui->no_cell_vec][0]); } else if (items == X_pos[1]) { (void) sscanf (string, "%f", &drvui->cell_vec[drvui->no_cell_vec][1]); } else if (items == X_pos[2]) { (void) sscanf (string, "%f", &drvui->cell_vec[drvui->no_cell_vec][2]); } if (!get_next_token (string, 256, impin) || !strlen (string)) { strcpy (string, "loop_"); } } if (!Quick) { fprintf (drvui->flout, "****** %2d %8.5f %8.5f %8.5f\n", drvui->no_cell_vec + 1, drvui->cell_vec[drvui->no_cell_vec][0], drvui->cell_vec[drvui->no_cell_vec][1], drvui->cell_vec[drvui->no_cell_vec][2]); fflush (drvui->flout); } drvui->no_cell_vec++; } if (drvui->no_cell_vec && !Quick) fprintf (drvui->flout, "******\n"); /* modulation wave vector(s) */ /* skip through file to atom_site_Fourier */ if (position_cif (numblocks, startpos, impin, "_atom_site_Fourier_", string)) { Error_Box ("Error reading modulation wave vector in CIF Import File, Run aborted."); if (!in_line) fclose (impin); return; } /* first _atom_site_ line in string need to find position of label, x, y, and z */ j = 0; X_pos[0] = X_pos[1] = X_pos[2] = Label_pos = -1; if (!Quick) fprintf (drvui->flout, "******\n****** Atom Site Modulation Vector(s)\n****** No. Components Cell Wave Components\n******\n"); while (!strncmp (string, "_atom_site_Fourier_", 19)) { if (!strncmp (string, "_atom_site_Fourier_wave_vector_seq_id", 37)) Label_pos = j; if (!strncmp (string, "_atom_site_Fourier_wave_vector_x", 32)) X_pos[0] = j; if (!strncmp (string, "_atom_site_Fourier_wave_vector_y", 32)) X_pos[1] = j; if (!strncmp (string, "_atom_site_Fourier_wave_vector_z", 32)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } n_items = j; for (;;) { int no_z, max_z = 5; int no_y, max_y = 5; int no_x, max_x = 5; if (drvui->no_cell_vec < 3) max_z = 0; if (drvui->no_cell_vec < 2) max_y = 0; if (!strncmp (string, "loop_", 5) || !strncmp (string, "data_", 5)) break; j = drvui->no_mod_vectors; drvui->modulate_gbl[j].modvector[0] = 0.; drvui->modulate_gbl[j].modvector[1] = 0.; drvui->modulate_gbl[j].modvector[2] = 0.; for (items = 0; items <= n_items - 1; items++) { if (X_pos[0] == items) (void) sscanf (string, "%f", &drvui->modulate_gbl[j].modvector[0]); if (X_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_gbl[j].modvector[1]); if (X_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_gbl[j].modvector[2]); if (items < n_items) get_next_token (string, 256, impin); } for (no_z = -max_z; no_z <= max_z; no_z++) { for (no_y = -max_y; no_y <= max_y; no_y++) { for (no_x = -max_x; no_x <= max_x; no_x++) { if (vec_dif (no_x, drvui->cell_vec[0], no_y, drvui->cell_vec[1], no_z, drvui->cell_vec[2], drvui->modulate_gbl[j].modvector)) { drvui->modulate_gbl[j].vector_mult[0] = no_x; /* have components of modvector */ drvui->modulate_gbl[j].vector_mult[1] = no_y; drvui->modulate_gbl[j].vector_mult[2] = no_z; goto done; } } } } Error_Box ("Unable to decombine modulation wave vector into cell vector parts."); done: if (!Quick) { fprintf (drvui->flout, "****** %2d %8.5f %8.5f %8.5f %3d %3d %3d\n", j + 1, drvui->modulate_gbl[j].modvector[0], drvui->modulate_gbl[j].modvector[1], drvui->modulate_gbl[j].modvector[2], drvui->modulate_gbl[j].vector_mult[0], drvui->modulate_gbl[j].vector_mult[1], drvui->modulate_gbl[j].vector_mult[2]); } drvui->no_mod_vectors++; check_dynamic_storage (); } /* displacement modulation - fourier series */ /* skip through file to atom_site_displace_Fourier */ (void) position_cif (numblocks, startpos, impin, "_atom_site_displace_Fourier_", string); /* first _atom_site_ line in string need to find position of label and parameters */ j = 0; while (!strncmp (string, "_atom_site_displace_Fourier_", 28)) { if (!strncmp (string, "_atom_site_displace_Fourier_atom_site_label", 43)) Label_pos = j; if (!strncmp (string, "_atom_site_displace_Fourier_wave_vector_seq_id", 46)) Id_pos = j; if (!strncmp (string, "_atom_site_displace_Fourier_axis", 32)) X_pos[0] = j; if (!strncmp (string, "_atom_site_displace_Fourier_param_cos", 37)) X_pos[1] = j; if (!strncmp (string, "_atom_site_displace_Fourier_param_sin", 37)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); // we saw the header, so there should be data return; } } if (j > 0) { if (!Quick) fprintf (drvui->flout, "******\n****** Atom Site Fourier Displacement Items\n****** \n" "****** Atom axis ID cos sin\n******\n"); n_items = j; drvui->no_site_displace = 0; for (;;) { if (!strncmp (string, "_", 1) || strstr (string, "loop_") || !strlen (string)) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { int modnum = 0; char modl[5]; strcpy (modl, " "); /* initialize name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { modnum = 10 * modnum + (int) string[i] - 48; } else { modl[j++] = string[i]; if (j > 3) j = 3; } } for (j = 0; j < natom; j++) if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { theatom = j; drvui->atoms[j].atom_ismod |= 1; drvui->atoms[j].occ_ismod = 0; break; } } if (X_pos[0] == items) { axis = 0; if (!strncmp (string, "y", 1)) axis = 1; else if (!strncmp (string, "z", 1)) axis = 2; } drvui->modulate_3x[drvui->no_site_displace].atom_modpar_axis = axis; drvui->modulate_3x[drvui->no_site_displace].atom_modpar_atom = theatom; if (Id_pos == items) (void) sscanf (string, "%d", &drvui->modulate_3x[drvui->no_site_displace]. atom_modpar_id); if (X_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_3x[drvui->no_site_displace]. atom_modpar[0]); if (X_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_3x[drvui->no_site_displace]. atom_modpar[1]); if (items < n_items) if (!get_next_token (string, 256, impin)) strcpy (string, "_loop"); } if (!Quick) { char caxis[3][2] = { "X", "Y", "Z" }; char axis2[2]; strcpy (axis2, caxis[drvui->modulate_3x[drvui->no_site_displace]. atom_modpar_axis]); fprintf (drvui->flout, "****** %4s%2d %s%3d %8.5f %8.5f\n", drvui->atoms[theatom].atom_l, drvui->atoms[theatom].atom_n, axis2, drvui->modulate_3x[drvui->no_site_displace].atom_modpar_id, drvui->modulate_3x[drvui->no_site_displace].atom_modpar[0], drvui->modulate_3x[drvui->no_site_displace].atom_modpar[1]); } drvui->no_site_displace++; check_dynamic_storage (); } } /* displacement modulation - sawtooth function */ /* skip through file to atom_site_displace_special */ (void) position_cif (numblocks, startpos, impin, "_atom_site_displace_special_", string); /* first _atom_site_ line in string need to find position of label and parameters */ j = 0; Label_pos = U_pos[0] = U_pos[1] = U_pos[2] = U_pos[3] = U_pos[4] = 0; while (!strncmp (string, "_atom_site_displace_special_", 28)) { if (!strncmp (string, "_atom_site_displace_special_func_atom_site_label", 48)) Label_pos = j; if (!strncmp (string, "_atom_site_displace_special_func_sawtooth_ax", 44)) U_pos[0] = j; if (!strncmp (string, "_atom_site_displace_special_func_sawtooth_ay", 44)) U_pos[1] = j; if (!strncmp (string, "_atom_site_displace_special_func_sawtooth_az", 44)) U_pos[2] = j; if (!strncmp (string, "_atom_site_displace_special_func_sawtooth_c", 43)) U_pos[3] = j; if (!strncmp (string, "_atom_site_displace_special_func_sawtooth_w", 43)) U_pos[4] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); // we saw the header, so there should be data return; } } if (j > 0) { if (!Quick) fprintf (drvui->flout, "******\n****** Atom Site Sawtooth Displacement Items\n****** \n" "****** Atom ax ay az center width\n******\n"); n_items = j; for (;;) { if (!strncmp (string, "_", 1) || strstr (string, "loop_") || !strlen (string)) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { int modnum = 0; char modl[5]; strcpy (modl, " "); /* initialize name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { modnum = 10 * modnum + (int) string[i] - 48; } else { modl[j++] = string[i]; if (j > 3) j = 3; } } for (j = 0; j < natom; j++) if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { theatom = j; drvui->atoms[j].atom_ismod |= 2; drvui->atoms[j].occ_ismod = 0; break; } } if (U_pos[0] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_mod_sawtooth[0]); if (U_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_mod_sawtooth[1]); if (U_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_mod_sawtooth[2]); if (U_pos[3] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_mod_sawtooth[3]); if (U_pos[4] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_mod_sawtooth[4]); if (items < n_items) if (!get_next_token (string, 256, impin)) strcpy (string, "_loop"); } if (!Quick) { fprintf (drvui->flout, "****** %4s%2d %8.5f %8.5f %8.5f %8.5f %8.5f\n", drvui->atoms[theatom].atom_l, drvui->atoms[theatom].atom_n, drvui->modulate_x[theatom].atom_mod_sawtooth[0], drvui->modulate_x[theatom].atom_mod_sawtooth[1], drvui->modulate_x[theatom].atom_mod_sawtooth[2], drvui->modulate_x[theatom].atom_mod_sawtooth[3], drvui->modulate_x[theatom].atom_mod_sawtooth[4]); } } } /* occupancy modulation - fourier series */ /* skip through file to atom_site_occ_Fourier */ (void) position_cif (numblocks, startpos, impin, "_atom_site_occ_Fourier_", string); /* first _atom_site_ line in string need to find position of label, x, y, and z */ j = 0; while (!strncmp (string, "_atom_site_occ_Fourier_", 23)) { if (!strncmp (string, "_atom_site_occ_Fourier_atom_site_label", 38)) Label_pos = j; if (!strncmp (string, "_atom_site_occ_Fourier_wave_vector_seq_id", 41)) Id_pos = j; if (!strncmp (string, "_atom_site_occ_Fourier_param_cos", 32)) X_pos[1] = j; if (!strncmp (string, "_atom_site_occ_Fourier_param_sin", 32)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } if (j > 0) { if (!Quick) fprintf (drvui->flout, "******\n****** Atom Site Fourier Occupancy Items\n******\n" "****** Atom axis cos sin\n******\n"); n_items = j; drvui->no_site_occ = 0; for (;;) { if (!strncmp (string, "_", 1) || strstr (string, "loop_") || !strlen (string)) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { int modnum = 0; char modl[5]; strcpy (modl, " "); /* initialize name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { modnum = 10 * modnum + (int) string[i] - 48; } else { modl[j++] = string[i]; if (j > 3) j = 3; } } for (j = 0; j < natom; j++) if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { theatom = j; drvui->atoms[j].occ_ismod |= 1; break; } } drvui->modulate_x[drvui->no_site_occ].atom_occpar_atom = theatom; if (Id_pos == items) (void) sscanf (string, "%d", &drvui->modulate_x[drvui->no_site_occ]. atom_occpar_id); if (X_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_x[drvui->no_site_occ]. atom_occpar[0]); if (X_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_x[drvui->no_site_occ]. atom_occpar[1]); if (items < n_items) if (!get_next_token (string, 256, impin)) strcpy (string, "_loop"); } if (!Quick) { fprintf (drvui->flout, "****** %4s%d %5d %8.5f %8.5f\n", drvui->atoms[theatom].atom_l, drvui->atoms[theatom].atom_n, drvui->modulate_x[drvui->no_site_occ].atom_occpar_id, drvui->modulate_x[drvui->no_site_occ].atom_occpar[0], drvui->modulate_x[drvui->no_site_occ].atom_occpar[1]); } drvui->no_site_occ++; check_dynamic_storage (); } } /* occupancy modulation : crenel function */ /* skip through file to atom_site_occ_special */ (void) position_cif (numblocks, startpos, impin, "_atom_site_occ_special_", string); /* first _atom_site_ line in string need to find position of label, x, y, and z */ j = 0; while (!strncmp (string, "_atom_site_occ_special_", 23)) { if (!strncmp (string, "_atom_site_occ_special_func_atom_site_label", 43)) Label_pos = j; if (!strncmp (string, "_atom_site_occ_special_func_crenel_c", 36)) X_pos[1] = j; if (!strncmp (string, "_atom_site_occ_special_func_crenel_w", 36)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); return; } } if (j > 0) { n_items = j; for (;;) { if (!strncmp (string, "_", 1) || !strncmp (string, "loop_", 5) || !strlen (string)) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { int modnum = 0; char modl[5]; strcpy (modl, " "); /* initialize name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { modnum = 10 * modnum + (int) string[i] - 48; } else { modl[j++] = string[i]; if (j > 3) j = 3; } } for (j = 0; j < natom; j++) if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { theatom = j; drvui->atoms[j].occ_ismod |= 2; break; } } if (X_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_occ_crenel[0]); if (X_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_x[theatom].atom_occ_crenel[1]); if (items < n_items) if (!get_next_token (string, 256, impin)) strcpy (string, "_loop"); } } for (j = 0; j < natom; j++) if (drvui->atoms[j].occ_ismod == 2) { // convert crenel parameters to min/max values if (!Quick) { fprintf (drvui->flout, "*** Occupational modulation parameters for %s%d:\n", drvui->atoms[j].atom_l, drvui->atoms[j].atom_n); fprintf (drvui->flout, "*** \t crenel offset %7.5f width %7.5f\n", drvui->modulate_x[j].atom_occ_crenel[0], drvui->modulate_x[j].atom_occ_crenel[1]); } float w = drvui->modulate_x[j].atom_occ_crenel[1] / 2.0f; drvui->modulate_x[j].atom_occ_crenel[1] = drvui->modulate_x[j].atom_occ_crenel[0] + w; drvui->modulate_x[j].atom_occ_crenel[0] -= w; } } /* modulation of thermal parameters - fourier series */ /* skip through file to atom_site_U_Fourier */ (void) position_cif (numblocks, startpos, impin, "_atom_site_U_Fourier_", string); /* first _atom_site_ line in string need to find position of label and parameters */ j = 0; while (!strncmp (string, "_atom_site_U_Fourier_", 21)) { if (!strncmp (string, "_atom_site_U_Fourier_atom_site_label", 36)) Label_pos = j; if (!strncmp (string, "_atom_site_U_Fourier_tens_elem", 30)) X_pos[0] = j; if (!strncmp (string, "_atom_site_U_Fourier_wave_vector_seq_id", 39)) Id_pos = j; if (!strncmp (string, "_atom_site_U_Fourier_param_cos", 30)) X_pos[1] = j; if (!strncmp (string, "_atom_site_U_Fourier_param_sin", 30)) X_pos[2] = j; j++; if (!get_next_token (string, 256, impin)) { /* search for next item */ Error_Box ("Error reading CIF Import File, Run aborted."); if (!in_line) (void) fclose (impin); // we saw the header, so there should be data return; } } if (j > 0) { n_items = j; drvui->no_site_U_terms = 0; for (;;) { if (!strncmp (string, "_", 1) || strstr (string, "loop_") || !strlen (string)) break; for (items = 0; items <= n_items - 1; items++) { if (Label_pos == items) { int modnum = 0; char modl[5]; strcpy (modl, " "); /* initialize name */ j = 0; for (i = 0; i < (int) strlen (string); i++) { if (string[i] >= '0' && string[i] <= '9') { modnum = 10 * modnum + (int) string[i] - 48; } else { modl[j++] = string[i]; if (j > 3) j = 3; } } for (j = 1; j < drvui->n_ellips; j++) if (check_atom_name (modl, drvui->ellips[j].ellips_l) && modnum == drvui->ellips[j].ellips_n) { drvui->ellips[j].ellips_ismod = 1; break; } for (j = 0; j < natom; j++) if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { theatom = j; break; } drvui->modulate_x[drvui->no_site_U_terms].ellips_modpar_atom = theatom; } if (X_pos[0] == items) { elem = 0; // U11 if (!strncmp (string, "U22", 3)) elem = 1; else if (!strncmp (string, "U33", 3)) elem = 2; else if (!strncmp (string, "U12", 3)) elem = 3; else if (!strncmp (string, "U13", 3)) elem = 4; else if (!strncmp (string, "U23", 3)) elem = 5; drvui->modulate_3t[drvui->no_site_U_terms].ellips_modpar_term = elem; } if (Id_pos == items) (void) sscanf (string, "%d", &drvui->modulate_3t[drvui->no_site_U_terms]. ellips_modpar_id); if (X_pos[1] == items) (void) sscanf (string, "%f", &drvui->modulate_3t[drvui->no_site_U_terms]. ellips_modpar[0]); if (X_pos[2] == items) (void) sscanf (string, "%f", &drvui->modulate_3t[drvui->no_site_U_terms]. ellips_modpar[1]); if (items < n_items) if (!get_next_token (string, 256, impin)) strcpy (string, "_loop"); } drvui->no_site_U_terms++; check_dynamic_storage (); } if (!Quick) { char Terms[6][4] = { "U11", "U22", "U33", "U12", "U13", "U23" }; char out_term[4]; int id, term; fprintf (drvui->flout, "******\n****** Uij Fourier Modulation terms\n******\n" "****** Atom ID Term cos sin\n******\n"); for (j = 0; j < drvui->no_site_U_terms; j++) { theatom = drvui->modulate_x[j].ellips_modpar_atom; id = drvui->modulate_3t[j].ellips_modpar_id; term = drvui->modulate_3t[j].ellips_modpar_term; strcpy (out_term, Terms[term]); fprintf (drvui->flout, "****** %4s%d %2d %3s %10.5f%9.5f\n", drvui->atoms[theatom].atom_l, drvui->atoms[theatom].atom_n, id, out_term, drvui->modulate_3t[j].ellips_modpar[0], drvui->modulate_3t[j].ellips_modpar[1]); } fprintf (drvui->flout, "******\n"); } } } /* get subsystem information for composite crystals */ make_bmat (drvui->sys, drvui->lat_con, drvui->b_mat, drvui->ginv, drvui->rec_lat_con); /* create the lattice metric */ if (!position_cif (numblocks, startpos, impin, "_cell_subsystems_number", string)) { /* no error if not found */ float e[6] = { 0, 0, 0, 0, 0, 0 }; /* the (3 + d)D reciprocal basis vectors */ float mat[6][6]; /* the matrix describing the relations between e and ep */ int kk; float ast = drvui->rec_lat_con[0]; float bst = drvui->rec_lat_con[1]; float cst = drvui->rec_lat_con[2]; float csal = drvui->rec_lat_con[3]; float csbe = drvui->rec_lat_con[4]; float csga = drvui->rec_lat_con[5]; float snalp, snbep, sngap, vol; float ap, bp, cp, csalp, csbep, csgap; float a, b, c, alpha, beta, gamma; int l, m; get_next_token (string, 256, impin); /* this CIF describes a composite crystal */ sscanf (string, "%d", &drvui->no_subsys); if (!Quick) fprintf (drvui->flout, "******\n****** CIF describes a composite crystal " "with %d subsystems\n******\n", drvui->no_subsys); fgets (string, 255, impin); for (;;) { for (j = 0; j < 6; j++) for (kk = 0; kk < 6; kk++) mat[j][kk] = 0.0f; fgets (string, 255, impin); if (!strstr (string, "_cell_subsystem")) break; /* skip through all the W matrix lines - FIXME? */ } for (j = 0; j < 3; j++) e[j] = drvui->rec_lat_con[j]; /* first three elements of e are a*, b* and c* */ for (j = 0; j < drvui->modulated; j++) /* remainder are e4*, e5*, and e6* */ for (kk = 0; kk < 3; kk++) e[j + 3] += drvui->cell_vec[j][kk] * drvui->rec_lat_con[kk]; for (j = 0; j < drvui->no_subsys; j++) { for (i = 0; i < 3 + drvui->modulated; i++) { for (kk = 0; kk < 3 + drvui->modulated; kk++) { get_next_token (string, 256, impin); sscanf (string, "%f", &mat[i][kk]); /* read the appropriate matrix element */ } } fgets (string, 255, impin); /* skip the line with ? */ for (l = 0; l < 3; l++) for (m = 0; m < 3; m++) drvui->subsys_fact[j][l][m] = mat[l][m] + mat[l][3] * drvui->cell_vec[0][m] + mat[l][4] * drvui->cell_vec[1][m] + mat[l][5] * drvui->cell_vec[2][m]; /* this is really ugly code, but I don't know how to make it pretty */ ap = (float) sqrt (ast * ast * drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][0][0] + bst * bst * drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][0][1] + cst * cst * drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][0][2] + 2.0f * ast * bst * csga * drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][0][1] + 2.0f * ast * cst * csbe * drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][0][2] + 2.0f * bst * cst * csal * drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][0][2]); bp = (float) sqrt (ast * ast * drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][1][0] + bst * bst * drvui->subsys_fact[j][1][1] * drvui->subsys_fact[j][1][1] + cst * cst * drvui->subsys_fact[j][1][2] * drvui->subsys_fact[j][1][2] + 2.0f * ast * bst * csga * drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][1][1] + 2.0f * ast * cst * csbe * drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][1][2] + 2.0f * bst * cst * csal * drvui->subsys_fact[j][1][1] * drvui->subsys_fact[j][1][2]); cp = (float) sqrt (ast * ast * drvui->subsys_fact[j][2][0] * drvui->subsys_fact[j][2][0] + bst * bst * drvui->subsys_fact[j][2][1] * drvui->subsys_fact[j][2][1] + cst * cst * drvui->subsys_fact[j][2][2] * drvui->subsys_fact[j][2][2] + 2.0f * ast * bst * csga * drvui->subsys_fact[j][2][0] * drvui->subsys_fact[j][2][1] + 2.0f * ast * cst * csbe * drvui->subsys_fact[j][2][0] * drvui->subsys_fact[j][2][2] + 2.0f * bst * cst * csal * drvui->subsys_fact[j][2][1] * drvui->subsys_fact[j][2][2]); csgap = (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][1][0] * ap * ap + drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][1][1] * bp * bp + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][1][2] * cp * cp + ast * bst * csga * (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][1][1] + drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][1][0]) + ast * cst * csbe * (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][1][2] + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][1][0]) + bst * cst * csal * (drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][1][2] + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][1][1])) / (ap * bp); sngap = (float) sqrt (1.0 - csgap * csgap); csbep = (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][2][0] * ap * ap + drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][2][1] * bp * bp + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][2][2] * cp * cp + ast * bst * csga * (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][2][1] + drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][2][0]) + ast * cst * csbe * (drvui->subsys_fact[j][0][0] * drvui->subsys_fact[j][2][2] + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][2][0]) + bst * cst * csal * (drvui->subsys_fact[j][0][1] * drvui->subsys_fact[j][2][2] + drvui->subsys_fact[j][0][2] * drvui->subsys_fact[j][2][1])) / (ap * cp); snbep = (float) sqrt (1.0 - csbep * csbep); csalp = (drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][2][0] * ap * ap + drvui->subsys_fact[j][1][1] * drvui->subsys_fact[j][2][1] * bp * bp + drvui->subsys_fact[j][1][2] * drvui->subsys_fact[j][2][2] * cp * cp + ast * bst * csga * (drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][2][1] + drvui->subsys_fact[j][1][1] * drvui->subsys_fact[j][2][0]) + ast * cst * csbe * (drvui->subsys_fact[j][1][0] * drvui->subsys_fact[j][2][2] + drvui->subsys_fact[j][1][2] * drvui->subsys_fact[j][2][0]) + bst * cst * csal * (drvui->subsys_fact[j][1][1] * drvui->subsys_fact[j][2][2] + drvui->subsys_fact[j][1][2] * drvui->subsys_fact[j][2][1])) / (bp * cp); snalp = (float) sqrt (1.0 - csalp * csalp); vol = ap * bp * cp * (float) sqrt (1.0 - csalp * csalp - csbep * csbep - csgap * csgap - csalp * csbep * csgap); a = bp * cp * snalp / vol; b = ap * cp * snbep / vol; c = ap * bp * sngap / vol; alpha = (float) (180.0 / PI * acos ((csbep * csgap - csalp) / (snbep * sngap))); beta = (float) (180.0 / PI * acos ((csalp * csgap - csbep) / (snalp * sngap))); gamma = (float) (180.0 / PI * acos ((csalp * csbep - csgap) / (snalp * snbep))); drvui->subsys_vol[j] = vol; /* save reciprocal volume */ if (!Quick) fprintf (drvui->flout, "****** The cell for subsystem %d is:\n" "****** a = %8.5f, b = %8.5f, c = %8.5f, Vol = %9.3f\n" "****** alpha = %8.3f, beta = %8.3f," " gamma = %8.3f\n******\n", j + 1, a, b, c, 1.0f / vol, alpha, beta, gamma); } } if (!in_line) (void) fclose (impin); else position_cif (numblocks, startpos, impin, "# End of data", string); } /* ************************************************************** */ /* ************************************************************** */ void import_fdat (char input[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a CSD 'FDAT' data file */ { FILE *impin; char string[256]; /* temporary string */ char filename[256]; /* string for filename */ int i, j, k, l; /* temporary */ char *spstring; /* space group symbol */ char lat_s[6][7]; /*temporary storage for lattice constants */ int ldec[6]; /*temporary storage for decimal places of lattice constants */ char number[4]; char ncons[4], nrfacs[4], nrems[4], ndiss[4], nerrs[4], noprs[4], nrads[4], nats[4]; char sats[4], nbnds[4]; int ncards, nrfac = 0, nrem = 0, ndis = 0, nerr = 0, nopr = 0, nrad = 0, nat = 0, sat = 0, ncon = 0, cellflag; int intflag, coordflag, centflag, errflag = 0; int nskip; /* lines to skip between lattice constants and atoms */ int natomin; memset (string, 0, 255); memset (nrfacs, 0, 4); memset (nrems, 0, 4); memset (ndiss, 0, 4); memset (ncons, 0, 4); memset (number, 0, 4); memset (nerrs, 0, 4); memset (noprs, 0, 4); memset (nrads, 0, 4); memset (nats, 0, 4); memset (sats, 0, 4); memset (nbnds, 0, 4); for (i = 0; i < 6; i++) memset (lat_s[i], 0, 7); if (in_line) { impin = drvui->fpin; } else { (void) sscanf (input, "%*s %s", filename); /* get file name */ if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open CSD/FDAT Import File, Run aborted."); return; } } if (!Quick) fprintf (drvui->flout, "****** Now interpreting CSD-style data\n"); if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading CSD/FDAT file."); fclose (impin); return; } /* the first line should contain the REFCODE of the database entry */ /* and information about the quality of the data and the length of */ /* the following sections */ if (strncmp (input, "#", 1) == 0) { (void) sscanf (input, "%23c%3d%3c%3c%3c%3c%3c%3c%3c%3c%3c%3c%1d%1d%1d%1d%1d", string, &ncards, nrfacs, nrems, ndiss, nerrs, noprs, nrads, nats, sats, nbnds, ncons, &cellflag, &intflag, &coordflag, ¢flag, &errflag); nrfac = atoi (nrfacs); ncon = atoi (ncons); nrem = atoi (nrems); ndis = atoi (ndiss); nerr = atoi (nerrs); nopr = atoi (noprs); nrad = atoi (nrads); nat = atoi (nats); sat = atoi (sats); input[0] = ' '; input[9] = '\0'; /* truncate title */ if (!Quick) fprintf (drvui->flout, "****** %s\n", input); if (!cellflag) { Error_Box ("Error - this CSD entry has neither CELL nor COORDINATES"); fclose (impin); return; } if (!coordflag) { Error_Box ("Error - this CSD entry has no COORDINATES"); fclose (impin); return; } if (errflag) { Error_Box ("Warning - this CSD entry has the ERROR flag set -\n at least some coordinates may be wrong"); } if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading CSD file."); fclose (impin); return; } } /* lattice constants come in a fixed FORTRAN format followed by integers */ /* encoding precision, esd's, etc and finally by the spacegroup symbol */ for (i = 0; i <= 5; ++i) drvui->lat_con[i] = 0.0f; (void) sscanf (input, "%6c%6c%6c%6c%6c%6c%1d%1d%1d%1d%1d%1d%21c%s", lat_s[0], lat_s[1], lat_s[2], lat_s[3], lat_s[4], lat_s[5], &ldec[0], &ldec[1], &ldec[2], &ldec[3], &ldec[4], &ldec[5], string, string); for (i = 0; i < 6; ++i) { drvui->lat_con[i] = (float) (atof (lat_s[i]) / pow (10, (double) ldec[i])); } if (drvui->sys == 0) { spstring = dissect_symbol (string); if (!Quick) fprintf (drvui->flout, "****** Space group *%s*\n", spstring); symop (spstring); free (spstring); } if (!Quick) fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); /*skip R value, any textual information, symmetry codes and radii data */ nskip = (nrfac + nrem + ndis + nerr) / 80 + 1; /* skip comments (80chars per line) */ nskip += nopr / 5 + 1; /* skip symmetry operators (five per line) */ nskip += nrad / 16 + 1; /* skip atomic radii (sixteen per line) */ for (i = 0; i < nskip; i++) { if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading file while skipping records."); if (!Quick) { fprintf (drvui->flout, "nrfac:%d, nrem:%d, ndis:%d,nerr:%d, nopr:%d, nrad:%d, nskip:%d\n", nrfac, nrem, ndis, nerr, nopr, nrad, nskip); fclose (impin); return; } } } natomin = natom; /* number of atoms already in list */ /* read coordinates until empty atom symbol encountered */ for (i = 0; i < (nat + sat) / 3 + 1; i++) { /*for all expected atom records */ if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading CSD file while reading atom coordinates."); fclose (impin); return; } /* atoms come in groups of three */ (void) sscanf (input, "%c%c%c%c %7f %7f %7f %c%c%c%c %7f %7f %7f %c%c%c%c %7f %7f %7f", &drvui->atoms[natom].atom_l[0], &drvui->atoms[natom].atom_l[1], &drvui->atoms[natom].atom_l[2], &drvui->atoms[natom].atom_l[3], &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2], &drvui->atoms[natom + 1].atom_l[0], &drvui->atoms[natom + 1].atom_l[1], &drvui->atoms[natom + 1].atom_l[2], &drvui->atoms[natom + 1].atom_l[3], &drvui->atoms[natom + 1].atom_xyz[0], &drvui->atoms[natom + 1].atom_xyz[1], &drvui->atoms[natom + 1].atom_xyz[2], &drvui->atoms[natom + 2].atom_l[0], &drvui->atoms[natom + 2].atom_l[1], &drvui->atoms[natom + 2].atom_l[2], &drvui->atoms[natom + 2].atom_l[3], &drvui->atoms[natom + 2].atom_xyz[0], &drvui->atoms[natom + 2].atom_xyz[1], &drvui->atoms[natom + 2].atom_xyz[2]); /* and the atom list is terminated by numerical data */ if (drvui->atoms[natom].atom_l[0] < 'A') { break; } /* scale coordinates */ for (j = 0; j < 3; j++) { drvui->atoms[natom].atom_xyz[j] /= 100000.0f; drvui->atoms[natom + 1].atom_xyz[j] /= 100000.0f; drvui->atoms[natom + 2].atom_xyz[j] /= 100000.0f; } /* separate numbers from labels and remove trailing identifiers */ for (l = 0; l < 3; l++) { k = 0; for (j = 1; j < 4; j++) { number[k] = ' '; if (drvui->atoms[natom + l].atom_l[j] >= '0' && drvui->atoms[natom + l].atom_l[j] <= '9') { number[k] = drvui->atoms[natom + l].atom_l[j]; k++; } if (k) drvui->atoms[natom + l].atom_l[j] = ' '; } number[k] = '\0'; drvui->atoms[natom + l].atom_n = atoi (number); } if (Unique_Atom () == 1) { /* report converted data of first atom */ if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); } /* first unique */ /* return now if no second atom on the line */ if (natom == nat + natomin) { break; /* got all expected atoms */ } if (drvui->atoms[natom].atom_l[0] == '\0') break; if (Unique_Atom () == 1) { /* report converted data of second atom */ if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); } /* second unique */ /* return now if no third atom on the line */ if (natom == nat + natomin) { break; /* got all expected atoms */ } if (drvui->atoms[natom].atom_l[0] == '\0') break; if (Unique_Atom () == 1) { /* third unique */ /* report converted data of third atom */ if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); if (natom == nat + natomin) break; /* got all expected atoms */ } /* third unique */ } /*for all expected atom records */ for (i++; i < (nat + sat) / 3; i++) { /* skip remainder of atom records */ if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading file while skipping extra atom records."); if (!in_line) (void) fclose (impin); return; } } if (!errflag) { /* only error-free entries have connectivity records */ nskip = ncon / 40 + 1; if (nat + sat > 100) nskip = ncon / 26 + 1; for (i = 0; i < nskip; i++) { if (!fgets (input, 255, impin)) { /* read a line */ if (!in_line) (void) fclose (impin); return; } } } if (!in_line) (void) fclose (impin); } /* end of import_fdat */ /* ************************************************************** */ /* ************************************************************** */ void import_gsas (char input[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a GSAS exp file */ { char string[256], filename[256], temp[5], tstring[20]; int phase_no = 0, i, j; int ii, jj; FILE *impin; if (in_line) { Error_Box ("Cannot read inline GSAS data. Please use the import instruction"); return; } ii = strlen (input) - 1; if (isdigit (input[ii])) { // if number at end for (jj = ii; jj > ii - 6; jj--) { if (isspace (input[jj])) { // separate number input[jj] = '\0'; phase_no = atoi (&input[jj + 1]); break; } if (isalpha (input[jj])) break; // unless it is attached to filename } } // (void)sscanf (input, "%s %s %d", filename, filename, &phase_no); /* get file name and phase number */ strcpy (filename, input); if ((phase_no < 1) || (phase_no > 9)) { Error_Box ("Illegal phase number in GSAS import instruction, Run aborted."); return; } if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open GSAS Import File, Run aborted."); return; } sprintf (temp, "CRS%d", phase_no); /* make search object */ for (;;) { if (!fgets (string, 100, impin)) { /* search for phase info */ Error_Box ("Error reading phase info from GSAS Import File, Run aborted."); fclose (impin); return; } if (strncmp (string, temp, 4) == 0) break; } for (;;) { /* search for lattice constants */ if (!fgets (string, 100, impin)) { Error_Box ("Error reading lattice constants GSAS Import File, Run aborted."); fclose (impin); return; } (void) sscanf (string, "%s %s", tstring, tstring); if (strncmp (tstring, "ABC", 3) == 0) { (void) sscanf (string, "%s %s %f %f %f", tstring, tstring, &drvui->lat_con[0], &drvui->lat_con[1], &drvui->lat_con[2]); /* read lattice constants */ break; } } /* search for lattice constants */ for (;;) { /* search for angles */ if (!fgets (string, 100, impin)) { Error_Box ("Error reading lattice angles GSAS Import File, Run aborted."); fclose (impin); return; } (void) sscanf (string, "%s %s", tstring, tstring); if (strncmp (tstring, "ANGLES", 6) == 0) { (void) sscanf (string, "%s %s %f %f %f", tstring, tstring, &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); /* read lattice constants */ break; } } /* search for angles */ if (!Quick) fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); for (;;) { /* position to atomic coordinates */ if (!fgets (string, 100, impin)) { Error_Box ("Error reading atomic coordinates from GSAS Import File, Run aborted."); fclose (impin); return; } (void) sscanf (string, "%s %s", tstring, tstring); if (strncmp (tstring, "AT", 2) == 0) break; } /* position to atomic coordinates */ /* at this point, positioned at first atom line */ for (;;) { /* process atom parameters */ (void) sscanf (string, "%s %s", tstring, tstring); if (strncmp (tstring, "AT", 2) != 0) break; /* out when atom stuff done */ (void) sscanf (string, "%s %s %s %s %f %f %f", tstring, tstring, tstring, tstring, &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_n = 0; for (i = 0; i < 4; i++) drvui->atoms[natom].atom_l[i] = ' '; /* initialize atom name */ j = 0; if (string[62] >= '0' && string[62] <= '9') drvui->atoms[natom].atom_n = (int) string[62] - 48; else drvui->atoms[natom].atom_l[j++] = string[62]; if (string[63] >= '0' && string[63] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[63] - 48; else drvui->atoms[natom].atom_l[j++] = string[63]; if (string[64] >= '0' && string[64] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[64] - 48; else drvui->atoms[natom].atom_l[j++] = string[64]; if (string[65] >= '0' && string[65] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[65] - 48; else drvui->atoms[natom].atom_l[j++] = string[65]; if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); (void) fgets (string, 100, impin); if (string[74] == 'A') { drvui->ellips[drvui->n_ellips].ell_type = 1; // Uij (void) sscanf (string, "%s %s %s %f %f %f %f %f %f", tstring, tstring, tstring, &drvui->ellips[drvui->n_ellips].ellips[0], &drvui->ellips[drvui->n_ellips].ellips[1], &drvui->ellips[drvui->n_ellips].ellips[2], &drvui->ellips[drvui->n_ellips].ellips[3], &drvui->ellips[drvui->n_ellips].ellips[4], &drvui->ellips[drvui->n_ellips].ellips[5]); /* read unique coefficients */ for (i = 0; i < 4; i++) drvui->ellips[drvui->n_ellips].ellips_l[i] = drvui->atoms[natom].atom_l[i]; drvui->ellips[drvui->n_ellips].ellips_n = drvui->atoms[natom].atom_n; drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; if (!Quick) fprintf (drvui->flout, "****** Uij %c%c%c%c%3d %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->ellips[drvui->n_ellips].ellips[0], drvui->ellips[drvui->n_ellips].ellips[1], drvui->ellips[drvui->n_ellips].ellips[2], drvui->ellips[drvui->n_ellips].ellips[3], drvui->ellips[drvui->n_ellips].ellips[4], drvui->ellips[drvui->n_ellips].ellips[5]); drvui->n_ellips++; check_dynamic_storage (); } /* string[74] == 'A' */ drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); if (!fgets (string, 100, impin)) { Error_Box ("Error reading GSAS Import File, Run aborted."); fclose (impin); return; } } /* process atom parameters */ for (;;) { /* start loop for Space Group information */ if (!fgets (string, 100, impin)) { Error_Box ("Error reading GSAS Import File, Run aborted."); fclose (impin); return; } (void) sscanf (string, "%s %s", tstring, tstring); if (strncmp (tstring, "SG", 2) == 0) break; /* out when space group found */ } /* start loop for Space Group information */ string[0] = 's'; string[1] = 'p'; string[2] = 'g'; string[3] = 'r'; for (i = 3; i < 60; i++) string[i + 1] = string[i + 10]; string[60] = '\0'; if (!Quick) fprintf (drvui->flout, "****** %s\n", string); symop (string); (void) fclose (impin); } /* ************************************************************** */ /* ************************************************************** */ void import_schakal (char input[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a SCHAKAL data file */ { FILE *impin; char string[256]; /* temporary string */ char filename[256]; /* string for filename */ int intype; /* type of datum read */ int i, j, k; /* temporary */ if (in_line) { impin = drvui->fpin; } else { // (void)sscanf (input, "%s %s", filename, filename); /* get file name */ strcpy (filename, input); if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open SCHAKAL Import File, Run aborted."); return; } } if (!Quick) fprintf (drvui->flout, "****** Now interpreting SCHAKAL-style data\n"); while (!feof (impin)) { if (!fgets (input, 255, impin)) { /* read a line */ Error_Box ("Error reading SCHAKAL file."); if (!in_line) fclose (impin); return; } intype = 0; for (i = 0; i < 4; i++) { if (input[i] == '\0') intype = 3; } if (strncmp (input, "TITL", 4) == 0) intype = 1; /* echo and ignore */ if (strncmp (input, "titl ", 4) == 0) intype = 1; /* echo and ignore */ if (strncmp (input, "CELL", 4) == 0) intype = 2; if (strncmp (input, "cell", 4) == 0) intype = 2; if (strncmp (input, "ATOM", 4) == 0) intype = 3; /* atom coordinate card */ if (strncmp (input, "atom", 4) == 0) intype = 3; if (strncmp (input, "END", 3) == 0) intype = 4; /* trigger exit */ if (strncmp (input, "end", 3) == 0) intype = 4; /* trigger exit */ switch (intype) { case 1: for (i = 0; i < 51; i++) if (input[i] == '\n') input[i] = ' '; input[50] = '\0'; /* truncate title */ if (!Quick) fprintf (drvui->flout, "****** %s\n", input); break; /* ignore title except for listing */ case 2: for (i = 3; i <= 5; ++i) drvui->lat_con[i] = 0.0f; (void) sscanf (input, "%s %f %f %f %f %f %f", string, &drvui->lat_con[0], &drvui->lat_con[1] , &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); if (!Quick) fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); break; case 3: /* read an atom line */ (void) sscanf (input, "%s %c%c%c%c %f %f %f", string, &drvui->atoms[natom].atom_l[0], &drvui->atoms[natom].atom_l[1], &drvui->atoms[natom].atom_l[2], &drvui->atoms[natom].atom_l[3], &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_n = 0; k = 0; for (j = 0; j < 4; j++) { /* extract atom number from SCHAKAL name */ if (drvui->atoms[natom].atom_l[j] >= '0' && drvui->atoms[natom].atom_l[j] <= '9') { drvui->atoms[natom].atom_n = drvui->atoms[natom].atom_n * 10 + (int) drvui->atoms[natom].atom_l[j] - 48; } else { drvui->atoms[natom].atom_l[k++] = drvui->atoms[natom].atom_l[j]; } } for (j = k; j < 4; j++) drvui->atoms[natom].atom_l[j] = ' '; if (drvui->atoms[natom].atom_n == 0) drvui->atoms[natom].atom_n = 1; if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); break; case 4: if (!Quick) fprintf (drvui->flout, "****** END - end of SCHAKAL dataset\n"); if (!in_line) (void) fclose (impin); return; default: break; /* end of default */ } /* end of switch */ } } /* end of import_schakal */ /* ************************************************************** */ /* ************************************************************** */ void import_shelx (char string[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a SHELX data file */ { FILE *impin; char input[256]; /* temporary for continuation cards */ char filename[256]; /* string for filename */ int intype; /* type of datum read */ int i, j, k; /* temporary */ float xray; /* xray wavelength (read, but not used) */ int read_start; /* flag for start of atom list */ int read_uij; /* flag for uij card */ float u11, u22; /* temporary storage for uij */ float site_occup; /* occupancy (read, but not used) */ static char shcmds[][68] = { "ZERR", "LATT", "SYMM", "SFAC", "DISP", "UNIT", "LAUE", "REM ", "MORE", "TIME", "OMIT", "SHEL", "BASF", "TWIN", "EXTI", "SWAT", "HOPE", "MERG", "SPEC", "RESI", "MOVE", "ANIS", "AFIX", "HFIX", "FRAG", "FEND", "EXYZ", "EADP", "EQIV", "CONN", "PART", "BIND", "FREE", "DFIX", "DANG", "BUMP", "SAME", "SADI", "CHIV", "FLAT", "DELU", "SIMU", "DEFS", "ISOR", "NCSY", "SUMP", "L.S.", "CGLS", "BLOC", "DAMP", "STIR", "WGHT", "FVAR", "BOND", "CONF", "MPLA", "RTAB", "HTAB", "LIST", "ACTA", "SIZE", "TEMP", "WPDB", "FMAP", "GRID", "PLAN", "MOLE", "REM\0" }; static char cmd[6] = " "; /*temporary storage for start of line */ float fvarpar[30]; int nfvar = 0; int fv; int latt; char *p, *pp; memset (input, ' ', (size_t) 199); latt = 0; if (in_line) { impin = drvui->fpin; } else { // (void) sscanf (string, "%*s %s", filename); /* get file name */ strcpy (filename, string); if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open SHELX Import File, Run aborted."); return; } } read_start = 0; read_uij = 0; if (drvui->sys == 0) { /* only do this if no spgr command given */ /* initialize symmetry arrays */ for (i = 0; i <= 23; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[i][j] = 0.0; for (k = 0; k <= 2; ++k) drvui->ss[i][j][k] = 0; } } for (i = 0; i <= 2; ++i) { drvui->lat_pos[0][i] = 0.0; drvui->ss[0][i][i] = 1; for (j = 0; j <= 3; ++j) drvui->spg[i][j] = ' '; } /* add trivial x,y,z symmetry */ drvui->ts[0][0] = 0; drvui->ts[0][1] = 0; drvui->ts[0][2] = 0; drvui->ss[0][0][0] = 1; drvui->ss[0][1][1] = 1; drvui->ss[0][2][2] = 1; drvui->ng = 1; } if (!Quick) fprintf (drvui->flout, "****** Now interpreting SHELX-style data\n"); while (!feof (impin)) { if (!fgets (string, 256, impin)) { /* read a line */ if (!Quick) fprintf (drvui->flout, "Error reading input file."); if (!in_line) fclose (impin); return; } strcpy (input, string); if (strchr (input, '=') && (strncmp (input, "TITL", 4) && strncmp (input, "REM", 3))) { (*strchr (input, '=')) = '\0'; if (!fgets (string, 256, impin)) { Error_Box ("Error reading str file."); if (!in_line) fclose (impin); return; } strcat (input, string); } intype = 0; for (i = 0; i < 4; i++) { cmd[i] = (char) toupper (input[i]); if (input[i] == '\0') intype = 3; } cmd[4] = '\0'; if (strcmp (cmd, "TITL") == 0) intype = 1; /* echo and ignore */ if (strcmp (cmd, "CELL") == 0) intype = 2; if (strcmp (cmd, "HKLF") == 0) intype = 4; /* trigger exit */ if (strncmp (cmd, "END", 3) == 0) intype = 4; /* trigger exit */ if (strncmp (cmd, "FVAR", 4) == 0) intype = 5; /* store fixed parameters */ if (drvui->sys == 0) { /* ignore LATT/SYMM if spgr already seen */ if (strncmp (cmd, "LATT", 4) == 0) intype = 6; if (strncmp (cmd, "SYMM", 4) == 0) intype = 7; } if (intype == 0) { /* check against list of 'other' commands */ for (i = 0; i < 68; i++) { if (strlen (cmd) < 4 || strcmp (cmd, shcmds[i]) == 0) { intype = 3; break; } } } if ((strncmp (cmd, "REM", 3) == 0) || (strncmp (cmd, " ", 4) == 0)) intype = 3; switch (intype) { case 1: trim_string (input, 51); if (!Quick) fprintf (drvui->flout, "****** %s\n", input); break; /* ignore title except for listing */ case 2: for (i = 3; i <= 5; ++i) drvui->lat_con[i] = 0.0f; (void) sscanf (input, "%*s %f %f %f %f %f %f %f", &xray, &drvui->lat_con[0] , &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4] , &drvui->lat_con[5]); if (!Quick) fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); break; case 3: /* just ignore most SHELX commands */ break; case 4: read_start = 0; if (!Quick) fprintf (drvui->flout, "****** HKLF or END - end of SHELX dataset\n"); if (latt == 0 && drvui->sys == 0) { drvui->acentric = 0; /* No LATT line given, spgp = P -1 */ latt = 1; drvui->nlat = 1; drvui->nbr = 1; } if (latt == 3) drvui->sys = 5; if (latt == 4) { // cubic only if all axes equal, else orthorhombic if (fabs (drvui->lat_con[0] - drvui->lat_con[1]) < 1.e-4 && fabs (drvui->lat_con[0] - drvui->lat_con[2]) < 1.e-4) drvui->sys = 6; else drvui->sys = 3; } if (drvui->sys == 0) findsys (); for (i = 1; i < drvui->n_ellips; i++) { if (drvui->ellips[i].ellips[0] <= 0.0f) drvui->ellips[i].ell_type = -100; } if (drvui->autolabel == 2) { for (i = 0; i < natom; i++) { drvui->labels[drvui->nlabel].label_fn = drvui->frame_no; drvui->labels[drvui->nlabel].label_x[0] = drvui->atoms[i].atom_xyz[0]; drvui->labels[drvui->nlabel].label_x[1] = drvui->atoms[i].atom_xyz[1]; drvui->labels[drvui->nlabel].label_x[2] = drvui->atoms[i].atom_xyz[2]; int nn = 0; for (j = 0; j < 4; j++) { if (drvui->atoms[i].atom_l[j] != ' ') drvui->labels[drvui->nlabel].label_label[nn++] = drvui->atoms[i].atom_l[j]; } drvui->labels[drvui->nlabel].label_label[nn] = '\0'; sprintf (cmd, "%d", drvui->atoms[i].atom_n); strcat (drvui->labels[drvui->nlabel].label_label, cmd); drvui->nlabel++; } drvui->autolabel = 1; } drvui->auto_ellipse = 0; if (!in_line) fclose (impin); return; case 5: i = sscanf (input, "%*s %f %f %f %f %f %f %f", &fvarpar[nfvar], &fvarpar[nfvar + 1], &fvarpar[nfvar + 2], &fvarpar[nfvar + 3], &fvarpar[nfvar + 4], &fvarpar[nfvar + 5], &fvarpar[nfvar + 6]); nfvar += 7; if (i < 7) nfvar -= (7 - i); break; case 6: (void) sscanf (input, "%*s %d", &latt); if (latt < 0) { drvui->acentric = 1; latt *= -1; } else drvui->acentric = 0; switch (latt) { case 1: drvui->nlat = 1; drvui->nbr = 1; break; case 2: drvui->nlat = 2; drvui->nbr = 6; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 3: drvui->nlat = 3; drvui->nbr = 7; drvui->lat_pos[1][0] = (1.f / 3.f); drvui->lat_pos[1][1] = (2.f / 3.f); drvui->lat_pos[1][2] = (2.f / 3.f); drvui->lat_pos[2][0] = (2.f / 3.f); drvui->lat_pos[2][1] = (1.f / 3.f); drvui->lat_pos[2][2] = (1.f / 3.f); break; case 4: drvui->nlat = 4; drvui->nbr = 5; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; drvui->lat_pos[2][0] = 0.5f; drvui->lat_pos[2][1] = 0.0; drvui->lat_pos[2][2] = 0.5f; drvui->lat_pos[3][0] = 0.5f; drvui->lat_pos[3][1] = 0.5f; drvui->lat_pos[3][2] = 0.0; break; case 5: drvui->nlat = 2; drvui->nbr = 2; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 6: drvui->nlat = 2; drvui->nbr = 3; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.0; drvui->lat_pos[1][2] = 0.5f; break; case 7: drvui->nlat = 2; drvui->nbr = 4; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.0; } break; case 7: /* SYMM */ drvui->ng++; input[0] = ' '; input[1] = ' '; input[2] = ' '; input[3] = ' '; p = strstr (input, ","); *p = '\0'; getsym (input, drvui->ng - 1, 0); p++; pp = strstr (p, ","); *pp = '\0'; getsym (p, drvui->ng - 1, 1); pp++; getsym (pp, drvui->ng - 1, 2); break; default: site_occup = 1.; u11 = u22 = 0.05f; i = sscanf (input, "%c%c%c%c %d %f %f %f %f %f %f %f %f %f %f", &drvui->atoms[natom].atom_l[0], &drvui->atoms[natom].atom_l[1], &drvui->atoms[natom].atom_l[2], &drvui->atoms[natom].atom_l[3], &drvui->atoms[natom].atom_n, &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2], &site_occup, &u11, &u22, &drvui->ellips[drvui->n_ellips].ellips[2], &drvui->ellips[drvui->n_ellips].ellips[5], &drvui->ellips[drvui->n_ellips].ellips[4], &drvui->ellips[drvui->n_ellips].ellips[3]); for (j = 0; j < 3; j++) if (fabs (drvui->atoms[natom].atom_xyz[j]) > 15.) { fv = ((int) fabs (drvui->atoms[natom].atom_xyz[j])) / 10; if (drvui->atoms[natom].atom_xyz[j] < 0.) drvui->atoms[natom].atom_xyz[j] = (float) (1. - fvarpar[fv - 1] * (drvui->atoms[natom].atom_xyz[j] - fv * 10)); else drvui->atoms[natom].atom_xyz[j] = (float) fvarpar[fv - 1] * (drvui->atoms[natom].atom_xyz[j] - fv * 10); } else if (drvui->atoms[natom].atom_xyz[j] > 9.) drvui->atoms[natom].atom_xyz[j] -= 10.0f; if (fabs (site_occup) > 11.) { fv = ((int) fabs (site_occup)) / 10; if (site_occup < 0) site_occup = (float) (1.0 - fvarpar[fv - 1]); else site_occup = fvarpar[fv - 1]; } if (fabs (u11) > 11.) { fv = ((int) fabs (u11)) / 10; if (u11 < 0.) u11 = (float) (1.0 - fvarpar[fv - 1] * (fabs (u11) - fv * 10)); else u11 = fvarpar[fv - 1] * (u11 - fv * 10); } else if (fabs (u11) > 1.) { if (u11 < 0.) u11 += 10.; else u11 -= 10.; } drvui->atoms[natom].atom_n = 0; int k = 0; for (j = 0; j < 4; j++) /* extract atom number if part of SHELX name */ if (drvui->atoms[natom].atom_l[j] >= '0' && drvui->atoms[natom].atom_l[j] <= '9') { drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) drvui->atoms[natom].atom_l[j] - 48; } else { drvui->atoms[natom].atom_l[k++] = drvui->atoms[natom].atom_l[j]; } for (j = k; j < 4; j++) drvui->atoms[natom].atom_l[j] = ' '; drvui->atoms[natom].atom_l[4] = '\0'; if (drvui->atoms[natom].atom_n == 0) drvui->atoms[natom].atom_n = 1; if (i > 11) { strcpy (drvui->ellips[drvui->n_ellips].ellips_l, drvui->atoms[natom].atom_l); drvui->ellips[drvui->n_ellips].ellips_n = drvui->atoms[natom].atom_n; drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; if (fabs (u22) > 11.) { fv = ((int) fabs (u22)) / 10; if (u22 < 0.) u22 = (float) (1. - fvarpar[fv - 1] * (fabs (u22) - fv * 10)); else u22 = fvarpar[fv - 1] * (u22 - fv * 10); } else if (fabs (u22) > 1.) { if (u22 < 0.) u22 += 10.; else u22 -= 10.; } if (fabs (drvui->ellips[drvui->n_ellips].ellips[2]) > 11.) { fv = ((int) fabs (drvui->ellips[drvui->n_ellips].ellips[2])) / 10; if (drvui->ellips[drvui->n_ellips].ellips[2] < 0.) drvui->ellips[drvui->n_ellips].ellips[2] = (float) (1.0 - fvarpar[fv - 1] * (fabs (drvui->ellips[drvui->n_ellips].ellips[2]) - fv * 10)); else drvui->ellips[drvui->n_ellips].ellips[2] = fvarpar[fv - 1] * (drvui->ellips[drvui->n_ellips].ellips[2] - fv * 10); } else if (fabs (drvui->ellips[drvui->n_ellips].ellips[2]) > 1.) { if (drvui->ellips[drvui->n_ellips].ellips[2] < 0.) drvui->ellips[drvui->n_ellips].ellips[2] += 10.; else drvui->ellips[drvui->n_ellips].ellips[2] -= 10.; } if (fabs (drvui->ellips[drvui->n_ellips].ellips[5]) > 11.) { fv = ((int) fabs (drvui->ellips[drvui->n_ellips].ellips[5])) / 10; if (drvui->ellips[drvui->n_ellips].ellips[5] < 0.) drvui->ellips[drvui->n_ellips].ellips[5] = (float) (1. - fvarpar[fv - 1] * (fabs (drvui->ellips[drvui->n_ellips].ellips[5]) - fv * 10)); else drvui->ellips[drvui->n_ellips].ellips[5] = fvarpar[fv - 1] * (drvui->ellips[drvui->n_ellips].ellips[5] - fv * 10); } else if (fabs (drvui->ellips[drvui->n_ellips].ellips[5]) > 1.) { if (drvui->ellips[drvui->n_ellips].ellips[5] < 0.) drvui->ellips[drvui->n_ellips].ellips[5] += 10.; else drvui->ellips[drvui->n_ellips].ellips[5] -= 10.; } if (drvui->ellips[drvui->n_ellips].ellips[4] > 11.) { fv = ((int) fabs (drvui->ellips[drvui->n_ellips].ellips[4])) / 10; if (drvui->ellips[drvui->n_ellips].ellips[4] < 0.) drvui->ellips[drvui->n_ellips].ellips[4] = (float) (1.0 - fvarpar[fv - 1] * (fabs (drvui->ellips[drvui->n_ellips].ellips[4]) - fv * 10)); else drvui->ellips[drvui->n_ellips].ellips[4] = fvarpar[fv - 1] * (drvui->ellips[drvui->n_ellips].ellips[4] - fv * 10); } else if (fabs (drvui->ellips[drvui->n_ellips].ellips[4]) > 1.) { if (drvui->ellips[drvui->n_ellips].ellips[4] < 0.) drvui->ellips[drvui->n_ellips].ellips[4] += 10.; else drvui->ellips[drvui->n_ellips].ellips[4] -= 10.; } if (drvui->ellips[drvui->n_ellips].ellips[3] > 11.) { fv = ((int) fabs (drvui->ellips[drvui->n_ellips].ellips[3])) / 10; if (drvui->ellips[drvui->n_ellips].ellips[3] < 0.) drvui->ellips[drvui->n_ellips].ellips[3] = (float) (1.0 - fvarpar[fv - 1] * (fabs (drvui->ellips[drvui->n_ellips].ellips[3]) - fv * 10)); else drvui->ellips[drvui->n_ellips].ellips[3] = fvarpar[fv - 1] * (drvui->ellips[drvui->n_ellips].ellips[3] - fv * 10); } else if (fabs (drvui->ellips[drvui->n_ellips].ellips[3]) > 1.) { if (drvui->ellips[drvui->n_ellips].ellips[3] < 0.) drvui->ellips[drvui->n_ellips].ellips[3] += 10.; else drvui->ellips[drvui->n_ellips].ellips[3] -= 10.; } drvui->ellips[drvui->n_ellips].ellips[0] = u11; drvui->ellips[drvui->n_ellips].ellips[1] = u22; drvui->ellips[drvui->n_ellips].ellips_ismod = 0; if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f (%8.5f)\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2], site_occup); if (!Quick) fprintf (drvui->flout, "****** Uij %c%c%c%c%3d %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->ellips[drvui->n_ellips].ellips[0], drvui->ellips[drvui->n_ellips].ellips[1], drvui->ellips[drvui->n_ellips].ellips[2], drvui->ellips[drvui->n_ellips].ellips[3], drvui->ellips[drvui->n_ellips].ellips[4], drvui->ellips[drvui->n_ellips].ellips[5]); drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; drvui->do_ellipsoids = 1; if (drvui->auto_ellipse == 1) { drvui->ellips[drvui->n_ellips].ell_type = 1001; // Uij with ellipcolor memset (drvui->ellips[drvui->n_ellips].ellips_col, 0, 40); strcpy (drvui->ellips[drvui->n_ellips].ellips_col, "Gray30"); } else { drvui->ellips[drvui->n_ellips].ell_type = 1; // Uij } drvui->n_ellips++; check_dynamic_storage (); } else { if (i < 10) { if (!Quick) fprintf (drvui->flout, "******WARNING - too few parameters given for following atom:\n"); if (site_occup < 0) site_occup = 0.; if (u11 < 0) u11 = 0.; } if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f (%8.5f) Uiso %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2], site_occup, u11); } drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); break; /* end of default */ } /* end of switch */ } if (!in_line) (void) fclose (impin); if (latt == 3) drvui->sys = 5; if (latt == 4) drvui->sys = 6; if (drvui->sys == 0) findsys (); for (i = 1; i < drvui->n_ellips; i++) { if (drvui->ellips[i].ellips[0] <= 0.0f) drvui->ellips[i].ell_type = -100; } if (drvui->autolabel == 2) { for (i = 0; i < natom; i++) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; drvui->labels[drvui->nlabel].label_fn = drvui->frame_no; drvui->labels[drvui->nlabel].label_x[0] = drvui->atoms[i].atom_xyz[0]; drvui->labels[drvui->nlabel].label_x[1] = drvui->atoms[i].atom_xyz[1]; drvui->labels[drvui->nlabel].label_x[2] = drvui->atoms[i].atom_xyz[2]; int nn = 0; for (j = 0; j < 4; j++) { if (drvui->atoms[i].atom_l[j] != ' ') drvui->labels[drvui->nlabel].label_label[nn++] = drvui->atoms[i].atom_l[j]; } drvui->labels[drvui->nlabel].label_label[nn] = '\0'; sprintf (cmd, "%d", drvui->atoms[i].atom_n); strcat (drvui->labels[drvui->nlabel].label_label, cmd); drvui->nlabel++; check_dynamic_storage (); } drvui->autolabel = 1; drvui->auto_ellipse = 0; } } /* end of import_shelx */ /* ************************************************************** */ /* ************************************************************** */ void import_wien (char string[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a WIEN2k struct file */ { FILE *impin; char filename[256]; /* string for filename */ char line[85]; int i, j, k; /* temporary */ char spgp[50], *spgr; char xs[15], ys[15], zs[15]; int nat = 0; int skip = 0; char lattice[4]; char atoms[4]; char *spstring; if (in_line) { impin = drvui->fpin; } else { // (void) sscanf (string, "%*s %s", filename); /* get file name */ strcpy (filename, string); if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open WIEN2k Import File, Run aborted."); return; } } if (!Quick) fprintf (drvui->flout, "****** Now interpreting WIEN2k-style data\n"); memset (string, 0, 85); if (!fgets (string, 85, impin)) { /* skip title */ if (!Quick) fprintf (drvui->flout, "Error reading title."); if (!in_line) fclose (impin); return; } trim_string (string, 85); // kill any ^M or ^J at end of line string[85] = '\0'; if (!Quick) fprintf (drvui->flout, "%s\n", string); if (!fgets (line, 85, impin)) { if (!Quick) fprintf (drvui->flout, "Error reading header."); if (!in_line) fclose (impin); return; } memset (spgp, 0, 40); memset (atoms, 0, 4); sscanf (line, "%s %*s%3c%s", lattice, atoms, spgp); natom = atoi (atoms); if (natom == 0) sscanf (line, "%s %*s %*s %d %*d %s", lattice, &natom, spgp); if (strchr (spgp, '_')) spgr = strchr (spgp, '_') + 1; else spgr = spgp; if (!Quick) fprintf (drvui->flout, "%s Lattice, %d atoms, space group %s\n", lattice, natom, spgr); if (drvui->sys == 0) { strcpy (line, spgr); spstring = dissect_symbol (line); symop (spstring); free (spstring); } // if spacegroup not already known if (!fgets (line, 85, impin)) { /* read a line */ if (!Quick) fprintf (drvui->flout, "Error reading units flag."); if (!in_line) fclose (impin); return; } if (!fgets (line, 85, impin)) { /* read a line */ if (!Quick) fprintf (drvui->flout, "Error reading lattice constants."); if (!in_line) fclose (impin); return; } i = sscanf (line, "%f %f %f %f %f %f", &drvui->lat_con[0], &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); if (i < 6 || drvui->lat_con[4] < 1. || drvui->lat_con[5] < 1.) { //fortran fixed format lacking space characters line[39] = ' '; line[49] = ' '; i = sscanf (line, "%f %f %f %f %f %f", &drvui->lat_con[0], &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); } drvui->lat_con[0] *= (float) 0.529; /* conversion from a.u. to angstroms */ drvui->lat_con[1] *= (float) 0.529; drvui->lat_con[2] *= (float) 0.529; if (!Quick) fprintf (drvui->flout, "Lattice constants %f %f %f %5.2f %5.2f %5.2f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); nat = 0; skip = 0; while (!feof (impin) && nat < natom) { if (!fgets (line, 85, impin)) { /* read a line */ if (!Quick) fprintf (drvui->flout, "Error reading atom record."); if (!in_line) fclose (impin); return; } if (!strncmp (line, "ATOM", 4) && skip == 0) { sscanf (line, "%*s %*s %s %s %s", xs, ys, zs); if (strchr(xs,'=')) memmove(xs,strchr(xs,'=')+1,strlen(strchr(xs,'='))); if (strchr(ys,'=')) memmove(ys,strchr(ys,'=')+1,strlen(strchr(ys,'='))); if (strchr(zs,'=')) memmove(zs,strchr(zs,'=')+1,strlen(strchr(zs,'='))); if (drvui->sys == 5) { /* struct files for hexagonal lattice have rhombohedral positions */ drvui->atoms[nat].atom_xyz[0] = (float) atof (xs) * 2.f / 3.f - (float) atof (ys) * 1.f / 3.f - (float) atof (zs) * 1.f / 3.f; drvui->atoms[nat].atom_xyz[1] = (float) atof (xs) * 1.f / 3.f + (float) atof (ys) * 1.f / 3.f - (float) atof (zs) * 2.f / 3.f; drvui->atoms[nat].atom_xyz[2] = (float) atof (xs) * 1.f / 3.f + (float) atof (ys) * 1.f / 3.f + (float) atof (zs) * 1.f / 3.f; } else { drvui->atoms[nat].atom_xyz[0] = (float) atof (xs); drvui->atoms[nat].atom_xyz[1] = (float) atof (ys); drvui->atoms[nat].atom_xyz[2] = (float) atof (zs); } drvui->atoms[nat].atom_fn = frame_no; skip = 1; } else if (strstr (line, "NPT=")) { sscanf (line, "%c%c%c%c", &drvui->atoms[nat].atom_l[0], &drvui->atoms[nat].atom_l[1], &drvui->atoms[nat].atom_l[2], &drvui->atoms[nat].atom_l[3]); drvui->atoms[nat].atom_l[4] = '\0'; drvui->atoms[nat].atom_n = 0; k = 0; for (j = 0; j < 4; j++) /* extract atom number if part of name */ if (drvui->atoms[nat].atom_l[j] >= '0' && drvui->atoms[nat].atom_l[j] <= '9') { drvui->atoms[nat].atom_n = 10 * drvui->atoms[nat].atom_n + (int) drvui->atoms[nat].atom_l[j] - 48; } else { drvui->atoms[nat].atom_l[k++] = drvui->atoms[nat].atom_l[j]; } for (j = k; j < 4; j++) drvui->atoms[nat].atom_l[j] = ' '; drvui->atoms[nat].atom_l[4] = '\0'; if (drvui->atoms[nat].atom_n == 0) drvui->atoms[nat].atom_n = 1; drvui->atoms[nat].sv_atom_n = drvui->atoms[nat].atom_n; nat++; skip = 0; } } if (!Quick) { for (i = 0; i < natom; i++) fprintf (drvui->flout, "Atom %c%c%c%c %d %f %f %f\n", drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].atom_n, drvui->atoms[i].atom_xyz[0], drvui->atoms[i].atom_xyz[1], drvui->atoms[i].atom_xyz[2]); } if (!in_line) (void) fclose (impin); } /* end of import_wien */ /* ************************************************************** */ /* ************************************************************** */ void import_discus (char input[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a DISCUS file */ { FILE *impin; char string[200]; /* temporary string */ char filename[256]; /* string for filename */ int i, j; /* temporary */ char *spstring = NULL; /* space group symbol */ int nx, ny, nz, nc; /* number of cells if structure */ int structflag = 0; /* cell or structure */ int ng = -1; /* counter for symmetry generators */ int gss[10][3][3]; /* temporary storage for */ float gts[10][3]; /* additional generator symmetry */ memset (string, 0, 100); if (in_line) { impin = drvui->fpin; } else { // (void)sscanf (input, "%s %s", filename, filename); /* get file name */ strcpy (filename, input); if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open DISCUS Import File, Run aborted."); return; } } if (!Quick) fprintf (drvui->flout, "****** Now interpreting DISCUS-style data\n"); if (!fgets (input, 100, impin)) { /* read a line */ Error_Box ("Error reading DISCUS file - end of file on first line."); if (!in_line) (void) fclose (impin); return; } if (strncmp (input, "title", 5)) { Error_Box ("Error reading DISCUS file - file does not start with a title."); if (!in_line) (void) fclose (impin); return; } while (!feof (impin)) { if (!fgets (input, 100, impin)) { /* read a line */ Error_Box ("Error - unexpected end of file while reading DISCUS file."); if (!in_line) (void) fclose (impin); return; } if (!strncmp (input, "cell", 4)) { sscanf (input, "%*s %f%*[ ,]%f%*[ ,]%f%*[ ,]%f%*[ ,]%f%*[ ,]%f", &drvui->lat_con[0], &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); if (!Quick) fprintf (drvui->flout, "****** Cell %5.3f %5.3f %5.3f %5.2f %5.2f %5.2f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); } else if (!strncmp (input, "ncell", 5)) { structflag = 1; sscanf (input, "%*s %d,%d,%d,%d", &nx, &ny, &nz, &nc); spstring = dissect_symbol ("P1"); drvui->lat_con[0] *= (float) nx; drvui->lat_con[1] *= (float) ny; drvui->lat_con[2] *= (float) nz; if (!Quick) fprintf (drvui->flout, "****** %d x %d x %d supercell, transforming to P1\n", nx, ny, nz); } else if (!strncmp (input, "spcgr", 5)) { sscanf (input, "%*s %s", string); spstring = dissect_symbol (string); if (!Quick) fprintf (drvui->flout, "****** Space group %s\n", string); /* spacegroup might be overridden by ncell, so do not call symop immediately */ } else if (!strncmp (input, "generator", 9)) { ng++; sscanf (input, "*s %d%*[ ,]%d%*[ ,]%d%*[ ,]%f%*[ ,]%d%*[ ,]%d%*[ ,]%d%*[, ]%f%*[ ,]%d%*[ ,]%d%*[ ,]%d%*[ ,]%f", &gss[ng][0][0], &gss[ng][0][1], &gss[ng][0][2], >s[ng][0], &gss[ng][1][0], &gss[ng][1][1], &gss[ng][1][2], >s[ng][1], &gss[ng][2][0], &gss[ng][2][1], &gss[ng][2][2], >s[ng][2]); if (!Quick) { fprintf (drvui->flout, "****** Generator (%d %d %d) (%5.1f)\n", gss[ng][0][0], gss[ng][0][1], gss[ng][0][2], gts[ng][0]); fprintf (drvui->flout, "****** (%d %d %d) (%5.1f)\n", gss[ng][1][0], gss[ng][1][1], gss[ng][1][2], gts[ng][1]); fprintf (drvui->flout, "****** (%d %d %d) (%5.1f)\n", gss[ng][2][0], gss[ng][2][1], gss[ng][2][2], gts[ng][2]); } } else if (!strncmp (input, "ato", 3)) { natom = 0; while (fgets (input, 100, impin) != NULL) { if (input[0] == '#') continue; if (strstr (input, "molecule")) { if (!Quick) fprintf (drvui->flout, "*** molecule keyword is currently not supported !\n"); continue; } memset (drvui->atoms[natom].atom_l, 0, 4); sscanf (input, "%4c %f %f %f %*f", drvui->atoms[natom].atom_l, &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2]); if (structflag == 1) { drvui->atoms[natom].atom_xyz[0] /= (float) nx; drvui->atoms[natom].atom_xyz[1] /= (float) ny; drvui->atoms[natom].atom_xyz[2] /= (float) nz; } drvui->atoms[natom].atom_fn = frame_no; int k = 0; for (j = 0; j < 4; j++) { /* extract atom number if part of name */ if (drvui->atoms[natom].atom_l[j] >= '0' && drvui->atoms[natom].atom_l[j] <= '9') { drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) drvui->atoms[natom].atom_l[j] - 48; } else { drvui->atoms[natom].atom_l[k++] = drvui->atoms[natom].atom_l[j]; } } for (j = k; j < 4; j++) drvui->atoms[natom].atom_l[j] = ' '; drvui->atoms[natom].atom_l[4] = '\0'; if (drvui->atoms[natom].atom_n == 0) drvui->atoms[natom].atom_n = 1; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); } /* here at end of input, i.e. when the last atom has been read */ if (!Quick) for (i = 0; i < natom; i++) fprintf (drvui->flout, "****** Atom %s %d %f %f %f\n", drvui->atoms[i].atom_l, drvui->atoms[i].atom_n, drvui->atoms[i].atom_xyz[0], drvui->atoms[i].atom_xyz[1], drvui->atoms[i].atom_xyz[2]); symop (spstring); if (ng > -1 && structflag == 0) { for (i = 0; i <= ng; i++) { int ig = ++drvui->ng; drvui->ss[ig][0][0] = gss[i][0][0]; drvui->ss[ig][0][1] = gss[i][0][1]; drvui->ss[ig][0][2] = gss[i][0][2]; drvui->ss[ig][1][0] = gss[i][1][0]; drvui->ss[ig][1][1] = gss[i][1][1]; drvui->ss[ig][1][2] = gss[i][1][2]; drvui->ss[ig][2][0] = gss[i][2][0]; drvui->ss[ig][2][1] = gss[i][2][1]; drvui->ss[ig][2][2] = gss[i][2][2]; drvui->ts[ig][0] = gts[i][0]; drvui->ts[ig][1] = gts[i][1]; drvui->ts[ig][2] = gts[i][2]; } } if (!in_line) (void) fclose (impin); if (spstring) free(spstring); return; } /* end of atom records */ } /* main keyword parsing loop */ /* normal exit is through the EOF condition in the atoms loop */ Error_Box ("Unexpected end of DISCUS file - no atom records found."); if (spstring) free (spstring); if (!in_line) (void) fclose (impin); return; } /* ************************************************************** */ /* ************************************************************** */ void import_pcr (char input[], int in_line, int Quick, int frame_no) /* routine to extract structural information from a FULLPROF pcr file */ { char string[256], filename[256], temp[25], tstring[21]; int phase_no, i, j; int ii, jj; int nat, anis; FILE *impin; if (in_line) { Error_Box ("Cannot read inline FULLPROF data. Please use the import instruction"); return; } phase_no = 0; ii = strlen (input) - 1; if (isdigit (input[ii])) { // if number at end for (jj = ii; jj > ii - 6; jj--) { if (isspace (input[jj])) { // separate number input[jj] = '\0'; phase_no = atoi (&input[jj + 1]); break; } if (isalpha (input[jj])) break; // unless it is attached to filename } } strcpy (filename, input); if (phase_no < 1) { Error_Box ("Illegal phase number in FULLPROF import instruction, Run aborted."); return; } if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open FULLPROF Import File, Run aborted."); return; } sprintf (temp, "for PHASE number: %3d", phase_no); /* make search object */ for (;;) { if (!fgets (string, 200, impin)) { /* search for phase info */ Error_Box ("Error reading phase info from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } if (strstr (string, temp) != 0) break; } if (!fgets (string, 200, impin)) { Error_Box ("Error reading from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } if (!fgets (string, 200, impin)) { Error_Box ("Error reading from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } (void) sscanf (string, "%20c", tstring); tstring[20] = '\0'; if (!Quick) fprintf (drvui->flout, "****** Phase %d: %s\n", phase_no, tstring); //title do { if (!fgets (string, 200, impin)) { Error_Box ("Error reading from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } trim_string (string, 200); } while (string[0] == '!' || !strlen (string)); //skip any comment lines and empty lines nat = 0; sscanf (string, "%d", &nat); // next record must start with number of atoms for (;;) { /* search for spacegroup */ if (!fgets (string, 200, impin)) { Error_Box ("Error reading spacegroup from FULLPROF File, Run aborted."); (void) fclose (impin); return; } if (strstr (string, "Space group")) { (void) sscanf (string, "%20c", tstring); tstring[20] = '\0'; strcpy (string, "spgr "); strcat (string, tstring); if (!Quick) fprintf (drvui->flout, "****** %s\n", string); symop (string); break; } } for (;;) { /* search for start of atom list */ if (!fgets (string, 200, impin)) { Error_Box ("Error reading atom records from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } if (!strncmp (string, "!Atom Typ", 9)) break; } do { if (!fgets (string, 200, impin)) { Error_Box ("Error reading atom data from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } if (string[0] == '!') continue; //skip any comment lines anis = 0; if (isalpha (string[0])) { sscanf (string, "%s %*s %f %f %f %*f %*f %*d %*d %d %*d", tstring, &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2], &anis); drvui->atoms[natom].atom_n = 0; for (i = 0; i < 4; i++) drvui->atoms[natom].atom_l[i] = ' '; /* initialize atom name */ j = 0; if (string[0] >= '0' && string[0] <= '9') drvui->atoms[natom].atom_n = (int) string[0] - 48; else drvui->atoms[natom].atom_l[j++] = string[0]; if (string[1] >= '0' && string[1] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[1] - 48; else drvui->atoms[natom].atom_l[j++] = string[1]; if (string[2] >= '0' && string[2] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[2] - 48; else drvui->atoms[natom].atom_l[j++] = string[2]; if (string[3] >= '0' && string[3] <= '9') drvui->atoms[natom].atom_n = 10 * drvui->atoms[natom].atom_n + (int) string[3] - 48; else drvui->atoms[natom].atom_l[j++] = string[3]; if (!Quick) fprintf (drvui->flout, "****** Atom %c%c%c%c%3d %8.5f %8.5f %8.5f\n", drvui->atoms[natom].atom_l[0], drvui->atoms[natom].atom_l[1], drvui->atoms[natom].atom_l[2], drvui->atoms[natom].atom_l[3], drvui->atoms[natom].atom_n, drvui->atoms[natom].atom_xyz[0], drvui->atoms[natom].atom_xyz[1], drvui->atoms[natom].atom_xyz[2]); drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; fgets (string, 200, impin); // skip codewords if (anis == 2) { strcpy (drvui->ellips[drvui->n_ellips].ellips_l, drvui->atoms[natom].atom_l); drvui->ellips[drvui->n_ellips].ellips_n = drvui->atoms[natom].atom_n; drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; drvui->ellips[drvui->n_ellips].ellips_ismod = 0; drvui->ellips[drvui->n_ellips].ell_type = 0; fgets (string, 200, impin); // b factors if (string[0] == '!') fgets (string, 100, impin); sscanf (string, "%f %f %f %f %f %f", &drvui->ellips[drvui->n_ellips].ellips[0], &drvui->ellips[drvui->n_ellips].ellips[1], &drvui->ellips[drvui->n_ellips].ellips[2], &drvui->ellips[drvui->n_ellips].ellips[3], &drvui->ellips[drvui->n_ellips].ellips[4], &drvui->ellips[drvui->n_ellips].ellips[5]); if (!Quick) fprintf (drvui->flout, "****** Beta_ij %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", drvui->ellips[drvui->n_ellips].ellips[0], drvui->ellips[drvui->n_ellips].ellips[1], drvui->ellips[drvui->n_ellips].ellips[2], drvui->ellips[drvui->n_ellips].ellips[3], drvui->ellips[drvui->n_ellips].ellips[4], drvui->ellips[drvui->n_ellips].ellips[5]); drvui->n_ellips++; check_dynamic_storage (); } natom++; check_dynamic_storage (); } // if line starts with (atom) label } while (natom < nat); for (;;) { /* search for lattice constants */ if (!fgets (string, 200, impin)) { Error_Box ("Error reading lattice constants from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } if (strstr (string, "alpha") && strstr (string, "beta") && strstr (string, "gamma")) { if (!fgets (string, 200, impin)) { Error_Box ("Error reading lattice constants from FULLPROF Import File, Run aborted."); (void) fclose (impin); return; } sscanf (string, "%f %f %f %f %f %f", &drvui->lat_con[0], &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4], &drvui->lat_con[5]); /* read lattice constants */ if (!Quick) fprintf (drvui->flout, "****** Cell %8.5f %8.5f %8.5f %8.3f %8.3f %8.3f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); (void) fclose (impin); return; } } } /* ************************************************************** */ /* ************************************************************** */ void import_exc (char string[], int in_line, int Quick, int frame_no) /* routine to extract structural information from an Exciting GEOMETRY.OUT file */ { FILE *impin; char filename[256]; /* string for filename */ char line[85]; int i, j, k; /* temporary */ int nat = 0; int nsites = 0; char *p, *pname; float scale = 1.0f; float scale1 = 1.0f; float scale2 = 1.0f; float scale3 = 1.0f; float avec[3], bvec[3], cvec[3]; char spstring[10] = "spgr P 1"; char *name; if (in_line) { impin = drvui->fpin; } else { // (void) sscanf (string, "%*s %s", filename); /* get file name */ strcpy (filename, string); if (!(impin = fopen (filename, "r"))) { Error_Box ("Cannot Open Exciting Import File, Run aborted."); return; } } if (!Quick) fprintf (drvui->flout, "****** Now interpreting GEOMETRY.OUT-style data\n"); memset (string, 0, 85); while (1) { if (!fgets (line, 85, impin)) { /* read a line */ if (!Quick) fprintf (drvui->flout, "End of input reached.\n"); if (!in_line) fclose (impin); break; } Blank_Strip (line); // remove leading spaces if (!strncmp (line, "scale1", 6)) { fgets (line, 85, impin); sscanf (line, "%f", &scale1); continue; } if (!strncmp (line, "scale2", 6)) { fgets (line, 85, impin); sscanf (line, "%f", &scale2); continue; } if (!strncmp (line, "scale3", 6)) { fgets (line, 85, impin); sscanf (line, "%f", &scale3); continue; } if (!strncmp (line, "scale", 5)) { fgets (line, 85, impin); sscanf (line, "%f", &scale); continue; } if (!strncmp (line, "avec", 4)) { fgets (line, 85, impin); sscanf (line, "%f %f %f", &avec[0], &avec[1], &avec[2]); fgets (line, 85, impin); sscanf (line, "%f %f %f", &bvec[0], &bvec[1], &bvec[2]); fgets (line, 85, impin); sscanf (line, "%f %f %f", &cvec[0], &cvec[1], &cvec[2]); continue; } if (!strncmp (line, "atoms", 5)) { natom = 0; fgets (line, 85, impin); sscanf (line, "%d", &nat); for (j = 0; j < nat; j++) { name = (char *) zalloc (40 * sizeof (char)); fgets (line, 85, impin); sscanf (line, "%s", name); pname = name + 1; // skip first quotation mark p = strrchr (pname, '/'); if (p) pname = ++p; p = strrchr (pname, '.'); if (!p) p = strrchr (pname, 39); if (p) *p = '\0'; // strip either the .in or the trailing quotation mark for (k = 0; k < 3; k++) if (strlen (pname) < 4) strcat (pname, " "); fgets (line, 85, impin); sscanf (line, "%d", &nsites); for (k = 0; k < nsites; k++) { fgets (line, 85, impin); sscanf (line, "%f %f %f", &drvui->atoms[natom].atom_xyz[0], &drvui->atoms[natom].atom_xyz[1], &drvui->atoms[natom].atom_xyz[2]); strcpy (drvui->atoms[natom].atom_l, pname); drvui->atoms[natom].atom_n = k + 1; drvui->atoms[natom].atom_fn = frame_no; drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; natom++; check_dynamic_storage (); } free (name); } continue; } // if atoms block } // while not eof if (natom == 0) { Error_Box("No atoms could be read.\nThis file is probably not in elk.in or GEOMETRY.OUT format."); } for (k = 0; k < 3; k++) { // scale lattice vectors and convert to angstroms avec[k] *= scale * scale1; bvec[k] *= scale * scale2; cvec[k] *= scale * scale3; } drvui->lat_con[0] = (float) sqrt (avec[0] * avec[0] + avec[1] * avec[1] + avec[2] * avec[2]); drvui->lat_con[1] = (float) sqrt (bvec[0] * bvec[0] + bvec[1] * bvec[1] + bvec[2] * bvec[2]); drvui->lat_con[2] = (float) sqrt (cvec[0] * cvec[0] + cvec[1] * cvec[1] + cvec[2] * cvec[2]); drvui->lat_con[3] = (float) (180 / M_PI * acos ((bvec[0] * cvec[0] + bvec[1] * cvec[1] + bvec[2] * cvec[2]) / (drvui->lat_con[1] * drvui->lat_con[2]))); drvui->lat_con[4] = (float) (180 / M_PI * acos ((avec[0] * cvec[0] + avec[1] * cvec[1] + avec[2] * cvec[2]) / (drvui->lat_con[0] * drvui->lat_con[2]))); drvui->lat_con[5] = (float) (180 / M_PI * acos ((avec[0] * bvec[0] + avec[1] * bvec[1] + avec[2] * bvec[2]) / (drvui->lat_con[0] * drvui->lat_con[1]))); drvui->lat_con[0] *= 0.529f; drvui->lat_con[1] *= 0.529f; drvui->lat_con[2] *= 0.529f; symop (spstring); if (!Quick) fprintf (drvui->flout, "Lattice constants %f %f %f %5.2f %5.2f %5.2f\n", drvui->lat_con[0], drvui->lat_con[1], drvui->lat_con[2], drvui->lat_con[3], drvui->lat_con[4], drvui->lat_con[5]); if (!Quick) { for (i = 0; i < natom; i++) fprintf (drvui->flout, "Atom %c%c%c%c %d %f %f %f\n", drvui->atoms[i].atom_l[0], drvui->atoms[i].atom_l[1], drvui->atoms[i].atom_l[2], drvui->atoms[i].atom_l[3], drvui->atoms[i].atom_n, drvui->atoms[i].atom_xyz[0], drvui->atoms[i].atom_xyz[1], drvui->atoms[i].atom_xyz[2]); } } /* end of import_exc */ /* ************************************************************** */ /* ************************************************************** */ int position_cif (int numblocks, long startpos, FILE * impin, const char *search_string, char *string) { /* routine to search through a CIF until the token in 'search_string' is found If the string is not found, the routine returns 1. If 'search_string' is found, the routine returns 0 */ // rewind (impin); fseek (impin, startpos, SEEK_SET); memset (string, 0, 255); if (numblocks > 1) skip_blocks (numblocks - 1, impin); while (strncmp (string, search_string, strlen (search_string))) { if (!get_next_token (string, 256, impin)) { return 1; } } return 0; } char * dissect_symbol (const char *line) { /* routine to prepare a given space group name for translating with symop */ char *spstring; int i, j, k, l; int k3, k4; spstring = (char *) zalloc (50 * sizeof (char)); spstring[0] = 's'; spstring[1] = 'p'; spstring[2] = 'g'; spstring[3] = 'r'; spstring[4] = ' '; spstring[5] = line[0]; spstring[6] = ' '; j = 6; k = 0; k3 = 0; k4 = 0; l = (int) strlen (line); for (i = 1; i <= l; i++) { switch (line[i]) { case ' ': break; case '/': spstring[++j] = line[i]; break; case '-': if (spstring[j] != ' ') spstring[++j] = ' '; spstring[++j] = line[i++]; spstring[++j] = line[i]; break; default: j++; /* do we have to collate this symbol (for screw axes or mirror planes) ? */ if (line[i] > '0' && line[i] <= '9') { /* it is a number */ if (line[0] == 'R' || /* no screw axes in R */ l == 4 || /* no screw axes in space groups with four-letter names */ k != 0 || /* have just appended to a number */ k3 != 0 || /* cannot have further screw axes after 3_x */ (k4 != 0 && spstring[j - 1] == '3')) { /* cannot have 3_x after a 4_x */ spstring[j] = ' '; /* so separate it */ k = 0; /* and reset the collation flag */ j++; } else if (spstring[j - 1] != '-' && (spstring[j - 1] <= line[i] || spstring[j - 1] >= 'a')) { /* neither a minus sign nor a higher number precedes it */ spstring[j] = ' '; /* so separate it */ k = 0; /* and reset the collation flag */ j++; } else { k++; /* set flag for collation */ if (spstring[j - 1] == '3') k3 = 1; /* if 3_x screw, prohibit further screw axes */ if (spstring[j - 1] == '4') k4 = 1; /* if 4_x screw, prohibit 3_x screw axes */ } } else if (j > 1) { /* not a number */ if (spstring[j - 1] != '/' && spstring[j - 1] != ' ') { /*but not a mirror plane either */ spstring[j] = ' '; /* separate it */ j++; } } spstring[j] = line[i]; /* now add the symbol */ break; } /*switch */ } /*for i */ spstring[j + 1] = '\0'; /* Space group 90, P 4 21 2, is not correctly identified by this code. */ if (!strcmp (line, "P4212")) strcpy (spstring, "spgp P 4 21 2"); return (spstring); } DRAWxtl/source/DRAWxtl55/Makefile0000644000076400001440000001431311535475636016160 0ustar fingerusers# # DRAWxtl V5.5 makefile using the Fast Light Tool Kit (FLTK). # # Copyright 2007-2011 by Larry Finger, Martin Kroeker, and Brian Toby # OPTIM = error TARGET = ../../exe/DRAWxtl55 PREINC = RESFILE = # post processing command - overwritten for Mac POSTLINK = touch OS=$(shell uname) # Cygwin produces a string of the form CYGWIN_dd-x.y where dd is NT 95 98 or ME and # x and y are the major and minor versions, respectively. The next 'if' will effectively # truncate that to CYGWIN, no matter which version of Windows is being used. Other OS's # will be unaffected. ifneq (,$(findstring CYGWIN,$(OS))) OS=CYGWIN endif # Map all BSD variants to Linux for now (seems to work for the Debian folks at least) ifneq (,$(findstring BSD,$(OS))) OS=Linux endif ifeq ($(OS),Linux) # section to define the various symbols needed to build DRAWxtl for Linux systems prefix = /usr/local includedir = ${prefix}/include libdir = /usr/lib/ BUILD_CPU=$(shell uname -m) ifneq (,$(findstring 64,$(BUILD_CPU))) libdir = /usr/lib64/ endif # compiler name: CXX = g++ # flags for C++ compiler: OPTIM = -g -Wall -Wunused -fno-exceptions # work around a bug in freeglut 2.4 - only enable this if you have to use a version # of fltk before 1.1.8 AND exactly version 2.4 of freeglut # GLUT = -DFREEGLUT24 CXXFLAGS = $(OPTIM) -I/usr/X11R6/include $(GLUT) # libraries to link with: GLDLIBS = -L/usr/X11R6/lib -lGLU -lGL -lXinerama -lXft -lpthread -lm -lXext -lX11 -lXpm \ -lfltk \ # -lglut # only needed with old versions of fltk before 1.1.8 # -lXi -lgdkglext-x11-1.0a # Fedora Core 2 needs these libraries LINKFLTKGL = $(libdir)libfltk.a $(libdir)libfltk_gl.a # The extension to use for executables... EXEEXT = endif ifeq ($(OS),CYGWIN) # section to define the various symbols needed to build DRAWxtl for cygwin running on Windows prefix = /usr/ includedir = libdir = /fltk/lib # compiler name: CXX = g++ # flags for C++ compiler: OPTIM = -g -O2 -Wall -Wunused -pedantic -fno-exceptions -I /usr/i686-pc-cygwin/include/mingw CXXFLAGS = $(OPTIM) -I /fltk -I /FLU -mno-cygwin -mwindows -DWIN32 PREINC = -I/fltk -I/FLU # libraries to link with: GLDLIBS = -mwindows -mno-cygwin -lglut32 -lglu32 -lopengl32 -lole32 -luuid -lcomctl32 -lwsock32 -lsupc++ LINKFLTKGL = -L/FLU/lib -lflu -L/fltk/lib -lfltk_gl -lfltk # The extension to use for executables... EXEEXT = ".EXE" # Resource file (the icon) RESFILE = Drawv54.rc endif ifeq ($(OS),IRIX64) # use GNU g++ compiler on SGI # this uses the GNU g++ compiler # libglut was loaded from the SGI freeware site: freeware.sgi.com # but FLTK was built from source, since g++ and CC (MIPS c++) may be incompatible # source patch needed to FLTK: change fltk-1.1.5/FL/Fl_Double_Window.H # string type(FL_DOUBLE_WINDOW) to type(0xF1) (two places & no, I don't understand) prefix = /usr/user2/toby/fltk-1.1.5 includedir = ${prefix}/ libdir = ${prefix}/lib # compiler name: CXX = g++ # flags for C++ compiler: OPTIM = -g -O2 -Wall -Wunused -fno-exceptions CXXFLAGS = $(OPTIM) # libraries to link with: GLDLIBS = -L/usr/freeware/lib32 -lglut -L/usr/lib32/ -lGL -lGLU -lm -lXpm -lX11 LINKFLTKGL = -L$(libdir) -lfltk_gl -lfltk # The extension to use for executables... EXEEXT = endif ifeq ($(OS),Darwin) # Mac stuff goes here #prefix = /usr/local includedir = ../../../fltk libdir = ../../../fltk/lib # compiler name: CXX = g++ # flags for C++ compiler: OPTIM = -g -O2 -Wall -Wunused -fno-exceptions CXXFLAGS = $(OPTIM) # in 10.2 I think I needed to add this to the above: # -framework AGL -framework GLUT -framework OpenGL -framework Carbon -framework ApplicationServices # libraries to link with: # GLDLIBS = -framework AGL -framework GLUT -framework OpenGL -framework Carbon -framework ApplicationServices -lsupc++ -lobjc # libsupc++ not used with gcc v4.0 GLDLIBS = -framework AGL -framework GLUT -framework OpenGL -framework Carbon -framework ApplicationServices -lobjc LINKFLTKGL = -L$(libdir) -static -lfltk_gl -lfltk PREINC = -I$(includedir) # The extension to use for executables... EXEEXT = # post processing command POSTLINK = /Developer/Tools/Rez -t APPL $(includedir)/FL/mac.r -o endif ################################################################################## # # ALL Operating Specific material MUST be specified before this point # ################################################################################## ifeq ($(OPTIM),error) OPTIM=-O CXX=cc CXXFLAGS=$(OPTIM) GLDLIBS=-lfltk_gl -lfltk -lglut -lGLU -lGL endif # Be quiet when building... .SILENT: # Build commands and filename extensions... .SUFFIXES: .rc .cxx .h .o $(EXEEXT) .rc.o: echo Building resource $< ... windres Drawv54.rc Drawv54.o .cxx.o: echo Compiling $< ... $(CXX) -I$(includedir) $(CXXFLAGS) -c $< CPPFILES =\ CrystalView.cxx \ cursor.cxx \ drawmap.cxx \ DRAWxtl1.cxx \ DRAWxtl2.cxx \ DRAWxtl3.cxx \ DRAWxtlViewUI.cxx \ EditView.cxx \ Edit1.cxx \ Edit2.cxx \ Ellipsoids.cxx \ Flu_Combo_Box.cxx \ Flu_Combo_List.cxx \ Flu_Spinner.cxx \ Fourier.cxx \ Generate_Drawing.cxx \ gl2ps.cxx \ gl2gif.cxx \ Help.cxx \ Import.cxx \ MC.cxx \ mpVector.cxx \ Read_Input.cxx \ symmtry.cxx \ Tb_Window.cxx OBJFILES = $(CPPFILES:.cxx=.o) $(RESFILE:.rc=.o) all: $(TARGET) clean: -@ rm -f $(TARGET) *.o core *~ .deps ../../examples/*.{out,cns,pov,wrl,tmp,tga,lst,fl,bmp} \ *.orig *.rej # Define the dependencies of the object files on the header files .deps: $(CPPFILES) echo "Building dependencies..." echo >.deps for i in $(CPPFILES); do gcc -MM $(PREINC) $$i >>.deps; done -include .deps # DRAWxtl $(TARGET) : .deps $(OBJFILES) echo Linking $@... mkdir -p ../../exe $(CXX) $(CXXFLAGS) -o $@ $(OBJFILES) \ $(LINKFLTKGL) $(GLDLIBS) $(POSTLINK) $@ static: .deps $(OBJFILES) echo Linking $@... mkdir -p ../../exe $(CXX) $(CXXFLAGS) -static -o DRAWxtl.$@ $(OBJFILES) \ $(LINKFLTKGL) $(GLDLIBS) -lXxf86vm -ldl strip $@ DRAWxtl/source/DRAWxtl55/MC.cxx0000644000076400001440000015175011471000177015531 0ustar fingerusers// $Id: MC.cxx 1082 2010-11-17 07:34:53Z martin $ /* 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 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, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA */ // ///////////////////////////////////////////////////////////////////////////////////////////// // FileName: MarchingCubes.cpp // Author : Michael Y. Polyakov // email : myp@andrew.cmu.edu or mikepolyakov@hotmail.com // website : www.angelfire.com/linux/myp // date : July 2002 // // Description: 'Straight' and Recursive Marching Cubes Algorithms // Recursive method is faster than the 'straight' one, especially when intersection does not // have to be searched for every time. // Normal vectors are defined for each vertex as a gradients // For function definitions see MarchingCubes.h // For a tutorial on Marching Cubes please visit www.angelfire.com/myp/linux // // Please email me with any suggestion/bugs. ///////////////////////////////////////////////////////////////////////////////////////////// #include "MC.h" #include "MCTable.h" #include #include "drawxtl.h" #include "draw_ext.h" //Linear Interpolation between two points mpVector LinearInterp (mp4Vector p1, mp4Vector p2, float value) { mpVector p; if (fabs (p1.val - p2.val) > 0.00001) p = (mpVector) p1 + ((mpVector) p2 - (mpVector) p1) / (p2.val - p1.val) * (value - p1. val); else p = (mpVector) p1; return p; } //Macros used to compute gradient vector on each vertex of a cube //argument should be the name of array of vertices //can be verts or *verts if done by reference #define CALC_GRAD_VERT_0(verts) mp4Vector(points[ind-YtimeZ].val-(verts[1]).val,points[ind-pointsZ].val-(verts[4]).val,points[ind-1].val-(verts[3]).val, (verts[0]).val); #define CALC_GRAD_VERT_1(verts) mp4Vector((verts[0]).val-points[ind+2*YtimeZ].val,points[ind+YtimeZ-pointsZ].val-(verts[5]).val,points[ind+YtimeZ-1].val-(verts[2]).val, (verts[1]).val); #define CALC_GRAD_VERT_2(verts) mp4Vector((verts[3]).val-points[ind+2*YtimeZ+1].val,points[ind+YtimeZ-ncellsZ].val-(verts[6]).val,(verts[1]).val-points[ind+YtimeZ+2].val, (verts[2]).val); #define CALC_GRAD_VERT_3(verts) mp4Vector(points[ind-YtimeZ+1].val-(verts[2]).val,points[ind-ncellsZ].val-(verts[7]).val,(verts[0]).val-points[ind+2].val, (verts[3]).val); #define CALC_GRAD_VERT_4(verts) mp4Vector(points[ind-YtimeZ+ncellsZ+1].val-(verts[5]).val,(verts[0]).val-points[ind+2*pointsZ].val,points[ind+ncellsZ].val-(verts[7]).val, (verts[4]).val); #define CALC_GRAD_VERT_5(verts) mp4Vector((verts[4]).val-points[ind+2*YtimeZ+ncellsZ+1].val,(verts[1]).val-points[ind+YtimeZ+2*pointsZ].val,points[ind+YtimeZ+ncellsZ].val-(verts[6]).val, (verts[5]).val); #define CALC_GRAD_VERT_6(verts) mp4Vector((verts[7]).val-points[ind+2*YtimeZ+ncellsZ+2].val,(verts[2]).val-points[ind+YtimeZ+2*ncellsZ+3].val,(verts[5]).val-points[ind+YtimeZ+ncellsZ+3].val, (verts[6]).val); #define CALC_GRAD_VERT_7(verts) mp4Vector(points[ind-YtimeZ+ncellsZ+2].val-(verts[6]).val,(verts[3]).val-points[ind+2*ncellsZ+3].val,(verts[4]).val-points[ind+ncellsZ+3].val, (verts[7]).val); /////////////////////////////////////////////////////////////////////////////////////////////////////// // GLOBAL // //Global variables - so they dont have to be passed into functions int pointsZ; //number of points on Z zxis (equal to ncellsZ+1) int YtimeZ; //'plane' of cubes on YZ (equal to (ncellsY+1)*pointsZ ) /////////////////////////////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////////////////////////// // 'STRAIGHT' MARCHING CUBES ALGORITHM /////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////////////////////////// //for gradients at the edges values 1.0, 1.0, 1.0, 1.0 are given TRIANGLE * MC (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles) { TRIANGLE *t; //this should be enough space, if not change 3 to 4 unsigned long maxtriangles = 3 * (ncellsX + 1) * (ncellsY + 1) * (ncellsZ + 1); //fprintf(stderr,"allocating %d new triangles (%f Mbytes)\n",maxtriangles,(float)(maxtriangles)*sizeof(TRIANGLE)/1024./1024.); float ftsize = (float) (ncellsX + 1) * 3.0f * (float) (ncellsY + 1) * (float) (ncellsZ + 1) * (float) sizeof (TRIANGLE); float maxsize = (float) pow (2, (sizeof (size_t) * 8)); //maximum capacity of the size_t type if (ftsize >= maxsize) { Error_Box ("The number of triangles in this mesh would exceed\nthe maximum allocatable number for this architecture\nDraw a smaller section or load a coarser mesh"); fprintf (drvui->flout, "Error: The number of triangles in this mesh (%10.0f),\nwould exceed the maximum allocatable number for this architecture (%10.0f)\n", ftsize, maxsize); fprintf (drvui->flout, "(or the one this particular binary was built for, if you are running a 32bit program on a 64bit system).\n"); fprintf (drvui->flout, "No map will be drawn. (Reduce the map drawing limits or load a coarser map.)\n"); numTriangles = int (0); return NULL; } TRIANGLE *triangles = (TRIANGLE *) zalloc (maxtriangles * sizeof (TRIANGLE)); numTriangles = int (0); if (!triangles) { Error_Box ("Could not allocate memory for surface triangulation"); fprintf (drvui->fcns, "Triangle allocation failed - probably out of memory\n"); return NULL; } pointsZ = ncellsZ + 1; //initialize global variable (for extra speed) YtimeZ = (ncellsY + 1) * pointsZ; int lastX = ncellsX; //left from older version int lastY = ncellsY; int lastZ = ncellsZ; if (!lastX) lastX++; //if 2d, one of these will be zero - change to 1 if (!lastY) lastY++; if (!lastZ) lastZ++; mp4Vector *verts[8]; //vertices of a cube (array of pointers for extra speed) mpVector intVerts[12]; //linearly interpolated vertices on each edge int cubeIndex; //shows which vertices are outside/inside int edgeIndex; //index returned by edgeTable[cubeIndex] mp4Vector gradVerts[8]; //gradients at each vertex of a cube mpVector grads[12]; //linearly interpolated gradients on each edge int indGrad; //shows which gradients already have been computed int ind, ni, nj; //ind: index of vertex 0 //factor by which corresponding coordinates of gradient vectors are scaled mpVector factor (1.0f / (2.0f * gradFactorX), 1.0f / (2.0f * gradFactorY), 1.0f / (2.0f * gradFactorZ)); //MAIN LOOP: goes through all the points for (int i = 0; i < lastX; i++) { //x axis ni = i * YtimeZ; for (int j = 0; j < lastY; j++) { //y axis nj = j * pointsZ; for (int k = 0; k < lastZ; k++, ind++) //z axis { //initialize vertices ind = ni + nj + k; verts[0] = &points[ind]; verts[1] = &points[ind + YtimeZ]; verts[4] = &points[ind + pointsZ]; verts[5] = &points[ind + YtimeZ + pointsZ]; verts[2] = &points[ind + YtimeZ + 1]; verts[3] = &points[ind + 1]; verts[6] = &points[ind + YtimeZ + pointsZ + 1]; verts[7] = &points[ind + pointsZ + 1]; //get the index cubeIndex = int (0); for (int n = 0; n < 8; n++) if (verts[n]->val <= minValue) cubeIndex |= (1 << n); //check if its completely inside or outside if (!edgeTable[cubeIndex]) continue; indGrad = int (0); edgeIndex = edgeTable[cubeIndex]; if (edgeIndex & 1) { intVerts[0] = LinearInterp (*verts[0], *verts[1], minValue); if (i != 0 && j != 0 && k != 0) { gradVerts[0] = CALC_GRAD_VERT_0 (*verts) } else { gradVerts[0] = mp4Vector (1.0, 1.0, 1.0, 1.0); //for now do not wrap around } if (i != lastX - 1 && j != 0 && k != 0) gradVerts[1] = CALC_GRAD_VERT_1 (*verts) else gradVerts[1] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 3; grads[0] = LinearInterp (gradVerts[0], gradVerts[1], minValue); grads[0].x *= factor.x; grads[0].y *= factor.y; grads[0].z *= factor.z; } if (edgeIndex & 2) { intVerts[1] = LinearInterp (*verts[1], *verts[2], minValue); if (!(indGrad & 2)) { if (i != lastX - 1 && j != 0 && k != 0) gradVerts[1] = CALC_GRAD_VERT_1 (*verts) else gradVerts[1] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 2; } if (i != lastX - 1 && j != 0 && k != 0) gradVerts[2] = CALC_GRAD_VERT_2 (*verts) else gradVerts[2] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 4; grads[1] = LinearInterp (gradVerts[1], gradVerts[2], minValue); grads[1].x *= factor.x; grads[1].y *= factor.y; grads[1].z *= factor.z; } if (edgeIndex & 4) { intVerts[2] = LinearInterp (*verts[2], *verts[3], minValue); if (!(indGrad & 4)) { if (i != lastX - 1 && j != 0 && k != 0) gradVerts[2] = CALC_GRAD_VERT_2 (*verts) else gradVerts[2] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 4; } if (i != 0 && j != 0 && k != lastZ - 1) gradVerts[3] = CALC_GRAD_VERT_3 (*verts) else gradVerts[3] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 8; grads[2] = LinearInterp (gradVerts[2], gradVerts[3], minValue); grads[2].x *= factor.x; grads[2].y *= factor.y; grads[2].z *= factor.z; } if (edgeIndex & 8) { intVerts[3] = LinearInterp (*verts[3], *verts[0], minValue); if (!(indGrad & 8)) { if (i != 0 && j != 0 && k != lastZ - 1) gradVerts[3] = CALC_GRAD_VERT_3 (*verts) else gradVerts[3] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 8; } if (!(indGrad & 1)) { if (i != 0 && j != 0 && k != 0) gradVerts[0] = CALC_GRAD_VERT_0 (*verts) else gradVerts[0] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 1; } grads[3] = LinearInterp (gradVerts[3], gradVerts[0], minValue); grads[3].x *= factor.x; grads[3].y *= factor.y; grads[3].z *= factor.z; } if (edgeIndex & 16) { intVerts[4] = LinearInterp (*verts[4], *verts[5], minValue); if (i != 0 && j != lastY - 1 && k != 0) gradVerts[4] = CALC_GRAD_VERT_4 (*verts) else gradVerts[4] = mp4Vector (1.0, 1.0, 1.0, 1.0); if (i != lastX - 1 && j != lastY - 1 && k != 0) gradVerts[5] = CALC_GRAD_VERT_5 (*verts) else gradVerts[5] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 48; grads[4] = LinearInterp (gradVerts[4], gradVerts[5], minValue); grads[4].x *= factor.x; grads[4].y *= factor.y; grads[4].z *= factor.z; } if (edgeIndex & 32) { intVerts[5] = LinearInterp (*verts[5], *verts[6], minValue); if (!(indGrad & 32)) { if (i != lastX - 1 && j != lastY - 1 && k != 0) gradVerts[5] = CALC_GRAD_VERT_5 (*verts) else gradVerts[5] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 32; } if (i != lastX - 1 && j != lastY - 1 && k != lastZ - 1) gradVerts[6] = CALC_GRAD_VERT_6 (*verts) else gradVerts[6] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 64; grads[5] = LinearInterp (gradVerts[5], gradVerts[6], minValue); grads[5].x *= factor.x; grads[5].y *= factor.y; grads[5].z *= factor.z; } if (edgeIndex & 64) { intVerts[6] = LinearInterp (*verts[6], *verts[7], minValue); if (!(indGrad & 64)) { if (i != lastX - 1 && j != lastY - 1 && k != lastZ - 1) gradVerts[6] = CALC_GRAD_VERT_6 (*verts) else gradVerts[6] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 64; } if (i != 0 && j != lastY - 1 && k != lastZ - 1) gradVerts[7] = CALC_GRAD_VERT_7 (*verts) else gradVerts[7] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 128; grads[6] = LinearInterp (gradVerts[6], gradVerts[7], minValue); grads[6].x *= factor.x; grads[6].y *= factor.y; grads[6].z *= factor.z; } if (edgeIndex & 128) { intVerts[7] = LinearInterp (*verts[7], *verts[4], minValue); if (!(indGrad & 128)) { if (i != 0 && j != lastY - 1 && k != lastZ - 1) gradVerts[7] = CALC_GRAD_VERT_7 (*verts) else gradVerts[7] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 128; } if (!(indGrad & 16)) { if (i != 0 && j != lastY - 1 && k != 0) gradVerts[4] = CALC_GRAD_VERT_4 (*verts) else gradVerts[4] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 16; } grads[7] = LinearInterp (gradVerts[7], gradVerts[4], minValue); grads[7].x *= factor.x; grads[7].y *= factor.y; grads[7].z *= factor.z; } if (edgeIndex & 256) { intVerts[8] = LinearInterp (*verts[0], *verts[4], minValue); if (!(indGrad & 1)) { if (i != 0 && j != 0 && k != 0) gradVerts[0] = CALC_GRAD_VERT_0 (*verts) else gradVerts[0] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 1; } if (!(indGrad & 16)) { if (i != 0 && j != lastY - 1 && k != 0) gradVerts[4] = CALC_GRAD_VERT_4 (*verts) else gradVerts[4] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 16; } grads[8] = LinearInterp (gradVerts[0], gradVerts[4], minValue); grads[8].x *= factor.x; grads[8].y *= factor.y; grads[8].z *= factor.z; } if (edgeIndex & 512) { intVerts[9] = LinearInterp (*verts[1], *verts[5], minValue); if (!(indGrad & 2)) { if (i != lastX - 1 && j != 0 && k != 0) gradVerts[1] = CALC_GRAD_VERT_1 (*verts) else gradVerts[1] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 2; } if (!(indGrad & 32)) { if (i != lastX - 1 && j != lastY - 1 && k != 0) gradVerts[5] = CALC_GRAD_VERT_5 (*verts) else gradVerts[5] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 32; } grads[9] = LinearInterp (gradVerts[1], gradVerts[5], minValue); grads[9].x *= factor.x; grads[9].y *= factor.y; grads[9].z *= factor.z; } if (edgeIndex & 1024) { intVerts[10] = LinearInterp (*verts[2], *verts[6], minValue); if (!(indGrad & 4)) { if (i != lastX - 1 && j != 0 && k != 0) gradVerts[2] = CALC_GRAD_VERT_2 (*verts) else gradVerts[5] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 4; } if (!(indGrad & 64)) { if (i != lastX - 1 && j != lastY - 1 && k != lastZ - 1) gradVerts[6] = CALC_GRAD_VERT_6 (*verts) else gradVerts[6] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 64; } grads[10] = LinearInterp (gradVerts[2], gradVerts[6], minValue); grads[10].x *= factor.x; grads[10].y *= factor.y; grads[10].z *= factor.z; } if (edgeIndex & 2048) { intVerts[11] = LinearInterp (*verts[3], *verts[7], minValue); if (!(indGrad & 8)) { if (i != 0 && j != 0 && k != lastZ - 1) gradVerts[3] = CALC_GRAD_VERT_3 (*verts) else gradVerts[3] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 8; } if (!(indGrad & 128)) { if (i != 0 && j != lastY - 1 && k != lastZ - 1) gradVerts[7] = CALC_GRAD_VERT_7 (*verts) else gradVerts[7] = mp4Vector (1.0, 1.0, 1.0, 1.0); indGrad |= 128; } grads[11] = LinearInterp (gradVerts[3], gradVerts[7], minValue); grads[11].x *= factor.x; grads[11].y *= factor.y; grads[11].z *= factor.z; } //now build the triangles using triTable for (int nn = 0; triTable[cubeIndex][nn] != -1; nn += 3) { int index[3] = { triTable[cubeIndex][nn + 2], triTable[cubeIndex][nn + 1], triTable[cubeIndex][nn] }; float vecnorm; vecnorm = 0.; for (int l1 = 0; l1 < 3; l1++) vecnorm += grads[index[l1]] * grads[index[l1]]; vecnorm = (float) (1.0 / sqrt (vecnorm)); for (int h = 0; h < 3; h++) { //copy vertices and normals into triangles array triangles[numTriangles].p[h] = intVerts[index[h]]; triangles[numTriangles].norm[h] = grads[index[h]] * vecnorm; } numTriangles++; //one more triangle has been added if ((unsigned int) numTriangles == maxtriangles) { Error_Box ("Too many triangles in fourier mesh - aborting"); fprintf (drvui->fcns, "Too many triangles in fourier mesh - aborting\n"); return triangles; } } } //END OF FOR LOOP ON Z AXIS } //END OF FOR LOOP ON Y AXIS } //END OF FOR LOOP ON X AXIS //free all wasted space //fprintf(stderr,"reducing allocation to %d triangles (%f Mbytes)\n",numTriangles,(float)(numTriangles)*sizeof(TRIANGLE)/1024./1024.); t = (TRIANGLE *) realloc (triangles, numTriangles * sizeof (TRIANGLE)); if (t) //guard against realloc failure, however unlikely triangles = t; return triangles; } /////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////// // RECURSIVE MARCHING CUBES ALGORITHM //////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////// // MACROS /////////////////////////////////////////////////////////////////////////////////////////////////// //these macros initialize data and then run marching cubes on the cube with the surface having the specified // number as 'recieving' data (but number of that surface for the current cube is going to be 'opposite'). // Each runs the corresponding recursive function // For numbering, to see which indices of prevVerts,... correspong to indices of the current cube, see // my webpage at www.angelfire.com/linux/myp #define MC_FACE0 \ { \ if(! marchedCubes[ind - 1]) { \ passGradIndex = 0; \ if(gradIndex & 1) passGradIndex |= 8; \ if(gradIndex & 2) passGradIndex |= 4; \ if(gradIndex & 32) passGradIndex |= 64; \ if(gradIndex & 16) passGradIndex |= 128; \ passEdgeIndex = 0; \ if(edgeIndex & 1) passEdgeIndex |= 4; \ if(edgeIndex & 512) passGradIndex |= 1024; \ if(edgeIndex & 16) passEdgeIndex |= 64; \ if(edgeIndex & 256) passGradIndex |= 2048; \ prevVerts[0] = verts[0]; prevVerts[1] = verts[1]; prevVerts[2] = verts[5]; prevVerts[3] = verts[4]; \ prevIntVerts[0] = intVerts[0]; prevIntVerts[1] = intVerts[9]; \ prevIntVerts[2] = intVerts[4]; prevIntVerts[3] = intVerts[8]; \ prevGradVerts[0] = gradVerts[0]; prevGradVerts[1] = gradVerts[1]; \ prevGradVerts[2] = gradVerts[5]; prevGradVerts[3] = gradVerts[4]; \ prevGrads[0] = grads[0]; prevGrads[1] = grads[9]; prevGrads[2] = grads[4]; prevGrads[3] = grads[8]; \ triangles = MCFace0(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind-1, i, j, k-1, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } #define MC_FACE1 \ { \ if(! marchedCubes[ind + YtimeZ]) { \ passGradIndex = 0; \ if(gradIndex & 4) passGradIndex |= 8; \ if(gradIndex & 2) passGradIndex |= 1; \ if(gradIndex & 32) passGradIndex |= 16; \ if(gradIndex & 64) passGradIndex |= 128; \ passEdgeIndex = 0; \ if(edgeIndex & 2) passEdgeIndex |= 8; \ if(edgeIndex & 512) passEdgeIndex |= 256; \ if(edgeIndex & 32) passEdgeIndex |= 128; \ if(edgeIndex & 1024) passEdgeIndex |= 2048; \ prevVerts[0] = verts[2]; prevVerts[1] = verts[1]; prevVerts[2] = verts[5]; prevVerts[3] = verts[6]; \ prevIntVerts[0] = intVerts[1]; prevIntVerts[1] = intVerts[9]; \ prevIntVerts[2] = intVerts[5]; prevIntVerts[3] = intVerts[10]; \ prevGradVerts[0] = gradVerts[2]; prevGradVerts[1] = gradVerts[1]; \ prevGradVerts[2] = gradVerts[5]; prevGradVerts[3] = gradVerts[6]; \ prevGrads[0] = grads[1]; prevGrads[1] = grads[9]; prevGrads[2] = grads[5]; prevGrads[3] = grads[10]; \ triangles = MCFace1(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind+YtimeZ, i+1, j, k, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } #define MC_FACE2 \ { \ if(! marchedCubes[ind + 1]) { \ passGradIndex = 0; \ if(gradIndex & 8) passGradIndex |= 1; \ if(gradIndex & 4) passGradIndex |= 2; \ if(gradIndex & 64) passGradIndex |= 32; \ if(gradIndex & 128) passGradIndex |= 16; \ passEdgeIndex = 0; \ if(edgeIndex & 4) passEdgeIndex |= 1; \ if(edgeIndex & 1024) passEdgeIndex |= 512; \ if(edgeIndex & 64) passEdgeIndex |= 16; \ if(edgeIndex & 2048) passEdgeIndex |= 256; \ prevVerts[0] = verts[3]; prevVerts[1] = verts[2]; prevVerts[2] = verts[6]; prevVerts[3] = verts[7]; \ prevIntVerts[0] = intVerts[2]; prevIntVerts[1] = intVerts[10]; \ prevIntVerts[2] = intVerts[6]; prevIntVerts[3] = intVerts[11]; \ prevGradVerts[0] = gradVerts[3]; prevGradVerts[1] = gradVerts[2]; \ prevGradVerts[2] = gradVerts[6]; prevGradVerts[3] = gradVerts[7]; \ prevGrads[0] = grads[2]; prevGrads[1] = grads[10]; prevGrads[2] = grads[6]; prevGrads[3] = grads[11]; \ triangles = MCFace2(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind+1, i, j, k+1, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } #define MC_FACE3 \ { \ if(! marchedCubes[ind - YtimeZ]) { \ passGradIndex = 0; \ if(gradIndex & 8) passGradIndex |= 4; \ if(gradIndex & 1) passGradIndex |= 2; \ if(gradIndex & 128) passGradIndex |= 64; \ if(gradIndex & 16) passGradIndex |= 32; \ passEdgeIndex = 0; \ if(edgeIndex & 8) passEdgeIndex |= 2; \ if(edgeIndex & 256) passEdgeIndex |= 512; \ if(edgeIndex & 128) passEdgeIndex |= 32; \ if(edgeIndex & 2048) passEdgeIndex |= 1024; \ prevVerts[0] = verts[3]; prevVerts[1] = verts[0]; prevVerts[2] = verts[4]; prevVerts[3] = verts[7]; \ prevIntVerts[0] = intVerts[3]; prevIntVerts[1] = intVerts[8]; \ prevIntVerts[2] = intVerts[7]; prevIntVerts[3] = intVerts[11]; \ prevGradVerts[0] = gradVerts[3]; prevGradVerts[1] = gradVerts[0]; \ prevGradVerts[2] = gradVerts[4]; prevGradVerts[3] = gradVerts[7]; \ prevGrads[0] = grads[3]; prevGrads[1] = grads[8]; prevGrads[2] = grads[7]; prevGrads[3] = grads[11]; \ triangles = MCFace3(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind-YtimeZ, i-1, j, k, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } //done #define MC_FACE4 \ { \ if(! marchedCubes[ind + pointsZ]) { \ passGradIndex = 0; \ if(gradIndex & 128) passGradIndex |= 8; \ if(gradIndex & 64) passGradIndex |= 4; \ if(gradIndex & 32) passGradIndex |= 2; \ if(gradIndex & 16) passGradIndex |= 1; \ passEdgeIndex = 0; \ if(edgeIndex & 128) passEdgeIndex |= 8; \ if(edgeIndex & 64) passEdgeIndex |= 4; \ if(edgeIndex & 32) passEdgeIndex |= 2; \ if(edgeIndex & 16) passEdgeIndex |= 1; \ prevVerts[0] = verts[7]; prevVerts[1] = verts[6]; prevVerts[2] = verts[5]; prevVerts[3] = verts[4]; \ prevIntVerts[0] = intVerts[6]; prevIntVerts[1] = intVerts[5]; \ prevIntVerts[2] = intVerts[4]; prevIntVerts[3] = intVerts[7]; \ prevGradVerts[0] = gradVerts[7]; prevGradVerts[1] = gradVerts[6]; \ prevGradVerts[2] = gradVerts[5]; prevGradVerts[3] = gradVerts[4]; \ prevGrads[0] = grads[6]; prevGrads[1] = grads[5]; prevGrads[2] = grads[4]; prevGrads[3] = grads[7]; \ triangles = MCFace4(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind+pointsZ, i, j+1, k, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } #define MC_FACE5 \ { \ if(! marchedCubes[ind - ncellsZ - 1]) { \ passGradIndex = (gradIndex << 4) & 240; \ passEdgeIndex = (edgeIndex << 4) & 240; \ prevVerts[0] = verts[3]; prevVerts[1] = verts[2]; prevVerts[2] = verts[1]; prevVerts[3] = verts[0]; \ prevIntVerts[0] = intVerts[2]; prevIntVerts[1] = intVerts[1]; \ prevIntVerts[2] = intVerts[0]; prevIntVerts[3] = intVerts[3]; \ prevGradVerts[0] = gradVerts[3]; prevGradVerts[1] = gradVerts[2]; \ prevGradVerts[2] = gradVerts[1]; prevGradVerts[3] = gradVerts[0]; \ prevGrads[0] = grads[2]; prevGrads[1] = grads[1]; prevGrads[2] = grads[0]; prevGrads[3] = grads[3]; \ triangles = MCFace5(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, \ ind-ncellsZ-1, i, j-1, k, minValue, points, triangles, numTriangles, \ prevVerts, prevIntVerts, passEdgeIndex, \ prevGradVerts, prevGrads, passGradIndex, marchedCubes); \ } \ } /// END FACE MACROS ///////////////////////////////////////////////////////////////////////////////////////// // RECURSIVE Marching Cubes Function - cubes at indexes ii, jj, kk intersect the surface // Number of intersecting cubes = numCubes TRIANGLE * MarchingCubesRec (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int numCubes, int *ii, int *jj, int *kk, float minValue, mp4Vector * points, int &numTriangles) { TRIANGLE *triangles = new TRIANGLE[3 * ncellsX * ncellsY * ncellsZ]; numTriangles = int (0); //check if none of the starting points are on the outside perimeter for (int nn = 0; nn < numCubes; nn++) { if (ii[nn] <= 0 || ii[nn] >= ncellsX - 1) { delete[]triangles; return NULL; } if (jj[nn] <= 0 || jj[nn] >= ncellsY - 1) { delete[]triangles; return NULL; } if (kk[nn] <= 0 || kk[nn] >= ncellsZ - 1) { delete[]triangles; return NULL; } } //array stores which cubes have been marched through - initialized to FALSE int all = ncellsX * ncellsY * ncellsZ; bool *marchedCubes = new bool[all]; for (int iij = 0; iij < all; iij++) marchedCubes[iij] = false; //initialize mp4Vector verts[8]; //vertices of a starting cube mpVector intVerts[12]; //linearly interpolated vertices on each edge int edgeIndex; //shows which edges are intersected mp4Vector gradVerts[8]; //gradients at each vertex of a cube mpVector grads[12]; //linearly interpolated gradients on each edge int gradIndex; //show on which vertices gradients have been computed //initialize global variables - for speed - these would be used by all the recursive functions pointsZ = ncellsZ + 1; YtimeZ = (ncellsY + 1) * pointsZ; //arrays used to pass already computed values from this initial cube to the next ones mp4Vector prevVerts[4]; //passes vertices mpVector prevIntVerts[4]; //passes interpolated vertices on edges mp4Vector prevGradVerts[4]; //passes gradients at vertices mpVector prevGrads[4]; //passes interpolated gradients on edges //two new indexes formed for each face int passEdgeIndex, passGradIndex; //used to tell which vertices and which edges have been initialized //indices int i = 0, in, j, k; //initialize first cubes and 'launch' the recursion for each for (int n = 0; n < numCubes; n++) { //init vertices in = ii[n]; j = jj[n]; k = kk[n]; int ind = in * YtimeZ + j * pointsZ + k; verts[0] = points[ind]; verts[1] = points[ind + YtimeZ]; verts[2] = points[ind + YtimeZ + 1]; verts[3] = points[ind + 1]; verts[4] = points[ind + pointsZ]; verts[5] = points[ind + YtimeZ + pointsZ]; verts[6] = points[ind + YtimeZ + pointsZ + 1]; verts[7] = points[ind + pointsZ + 1]; //first check if this cube wasnt marched in recursive calls of the previous cube if (!marchedCubes[ind]) { //run marching cubes on the initial cube gradIndex = edgeIndex = 0; triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //this cube has been done: marchedCubes[ind] = true; //run M.C. on all 6 faces MC_FACE0 MC_FACE1 MC_FACE2 MC_FACE3 MC_FACE4 MC_FACE5} } //free wasted space TRIANGLE *retTriangles = new TRIANGLE[numTriangles]; for (int im = 0; im < numTriangles; im++) retTriangles[im] = triangles[im]; delete[]triangles; delete[]marchedCubes; return retTriangles; //done } //SURFACE 0 - Cube ran on surface 0 of previous cube. Recieving side: 2. TRIANGLE * MCFace0 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = points[ind]; verts[1] = points[ind + YtimeZ]; verts[2] = prevVerts[1]; verts[3] = prevVerts[0]; verts[4] = points[ind + ncellsZ + 1]; verts[5] = points[ind + YtimeZ + ncellsZ + 1]; verts[6] = prevVerts[2]; verts[7] = prevVerts[3]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[2] = prevIntVerts[0]; intVerts[10] = prevIntVerts[1]; intVerts[6] = prevIntVerts[2]; intVerts[11] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[3] = prevGradVerts[0]; gradVerts[2] = prevGradVerts[1]; gradVerts[6] = prevGradVerts[2]; gradVerts[7] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[2] = prevGrads[0]; grads[10] = prevGrads[1]; grads[6] = prevGrads[2]; grads[11] = prevGrads[3]; //for test if this cube is intersected: int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face to be passed into other recursive functions int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE0 MC_FACE1 MC_FACE3 MC_FACE4 MC_FACE5 return triangles; } //SURFACE 1 - Cube ran on surface 1 of previous cube. Receiving side: 3. TRIANGLE * MCFace1 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = prevVerts[1]; verts[1] = points[ind + YtimeZ]; verts[2] = points[ind + YtimeZ + 1]; verts[3] = prevVerts[0]; verts[4] = prevVerts[2]; verts[5] = points[ind + YtimeZ + ncellsZ + 1]; verts[6] = points[ind + YtimeZ + ncellsZ + 2]; verts[7] = prevVerts[3]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[3] = prevIntVerts[0]; intVerts[8] = prevIntVerts[1]; intVerts[7] = prevIntVerts[2]; intVerts[11] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[3] = prevGradVerts[0]; gradVerts[0] = prevGradVerts[1]; gradVerts[4] = prevGradVerts[2]; gradVerts[7] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[3] = prevGrads[0]; grads[8] = prevGrads[1]; grads[7] = prevGrads[2]; grads[11] = prevGrads[3]; //for test if this cube is intersected: int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face to be passed into other recursive functions int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE0 MC_FACE1 MC_FACE2 MC_FACE4 MC_FACE5 return triangles; } //SURFACE 2 - Cube ran on surface 2 of previous cube. Recieving side: 0. TRIANGLE * MCFace2 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = prevVerts[0]; verts[1] = prevVerts[1]; verts[2] = points[ind + YtimeZ + 1]; verts[3] = points[ind + 1]; verts[4] = prevVerts[3]; verts[5] = prevVerts[2]; verts[6] = points[ind + YtimeZ + ncellsZ + 2]; verts[7] = points[ind + ncellsZ + 2]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[0] = prevIntVerts[0]; intVerts[9] = prevIntVerts[1]; intVerts[4] = prevIntVerts[2]; intVerts[8] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[0] = prevGradVerts[0]; gradVerts[1] = prevGradVerts[1]; gradVerts[5] = prevGradVerts[2]; gradVerts[4] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[0] = prevGrads[0]; grads[9] = prevGrads[1]; grads[4] = prevGrads[2]; grads[8] = prevGrads[3]; //for test if this cube is intersected int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE1 MC_FACE2 MC_FACE3 MC_FACE4 MC_FACE5 return triangles; } //SURFACE 3 - Cube ran on surface 3 of previous cube. Recieving side: 1. TRIANGLE * MCFace3 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = points[ind]; verts[1] = prevVerts[1]; verts[2] = prevVerts[0]; verts[3] = points[ind + 1]; verts[4] = points[ind + ncellsZ + 1]; verts[5] = prevVerts[2]; verts[6] = prevVerts[3]; verts[7] = points[ind + ncellsZ + 2]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[1] = prevIntVerts[0]; intVerts[9] = prevIntVerts[1]; intVerts[5] = prevIntVerts[2]; intVerts[10] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[2] = prevGradVerts[0]; gradVerts[1] = prevGradVerts[1]; gradVerts[5] = prevGradVerts[2]; gradVerts[6] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[1] = prevGrads[0]; grads[9] = prevGrads[1]; grads[5] = prevGrads[2]; grads[10] = prevGrads[3]; //for test if this cube is intersected int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE0 MC_FACE2 MC_FACE3 MC_FACE4 MC_FACE5 return triangles; } //SURFACE 4 - Cube ran on surface 4 of previous cube. Recieving side: 5. TRIANGLE * MCFace4 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = prevVerts[3]; verts[1] = prevVerts[2]; verts[2] = prevVerts[1]; verts[3] = prevVerts[0]; verts[4] = points[ind + ncellsZ + 1]; verts[5] = points[ind + YtimeZ + ncellsZ + 1]; verts[6] = points[ind + YtimeZ + ncellsZ + 2]; verts[7] = points[ind + ncellsZ + 2]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[2] = prevIntVerts[0]; intVerts[1] = prevIntVerts[1]; intVerts[0] = prevIntVerts[2]; intVerts[3] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[3] = prevGradVerts[0]; gradVerts[2] = prevGradVerts[1]; gradVerts[1] = prevGradVerts[2]; gradVerts[0] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[2] = prevGrads[0]; grads[1] = prevGrads[1]; grads[0] = prevGrads[2]; grads[3] = prevGrads[3]; //for test if this cube is intersected int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE0 MC_FACE1 MC_FACE2 MC_FACE3 MC_FACE4 return triangles; } //SURFACE 5 - Cube ran on surface 5 of previous cube. Recieving side: 4. TRIANGLE * MCFace5 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes) { //first check if not outside the region if (i <= 0 || i >= ncellsX - 1 || j <= 0 || j >= ncellsY - 1 || k <= 0 || k >= ncellsZ - 1) return triangles; //make sure we save that this cube was marched through marchedCubes[ind] = true; //initialize vertices mp4Vector verts[8]; verts[0] = points[ind]; verts[1] = points[ind + YtimeZ]; verts[2] = points[ind + YtimeZ + 1]; verts[3] = points[ind + 1]; verts[4] = prevVerts[3]; verts[5] = prevVerts[2]; verts[6] = prevVerts[1]; verts[7] = prevVerts[0]; //initialize edges from the last cube mpVector intVerts[12]; intVerts[6] = prevIntVerts[0]; intVerts[5] = prevIntVerts[1]; intVerts[4] = prevIntVerts[2]; intVerts[7] = prevIntVerts[3]; //initialize gradients on vertices mp4Vector gradVerts[8]; gradVerts[7] = prevGradVerts[0]; gradVerts[6] = prevGradVerts[1]; gradVerts[5] = prevGradVerts[2]; gradVerts[4] = prevGradVerts[3]; //initialize gradients on edges from the last cube mpVector grads[12]; grads[6] = prevGrads[0]; grads[5] = prevGrads[1]; grads[4] = prevGrads[2]; grads[7] = prevGrads[3]; //for test if this cube is intersected int oldNumTriangles = numTriangles; //run marching cubes on this cube triangles = MarchOneCube (ncellsZ, gradFactorX, gradFactorY, gradFactorZ, ind, minValue, points, triangles, numTriangles, verts, intVerts, edgeIndex, gradVerts, grads, gradIndex); //check if this cube is intersected if (numTriangles == oldNumTriangles) return triangles; //two new indexes formed for each face int passEdgeIndex, passGradIndex; //run recursive functions on each surface MC_FACE0 MC_FACE1 MC_FACE2 MC_FACE3 MC_FACE5 return triangles; } //Marching Cubes on a single cube (i, j, k) // Verts should be initialized before hand // Global variables YtimeZ and pointsZ should be defined and initialized TRIANGLE * MarchOneCube (int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector verts[8], mpVector intVerts[12], int &edgeIndex, mp4Vector gradVerts[8], mpVector grads[12], int &indGrad) { //factor by which gradients are scaled mpVector factor (1.0f / (2.0f * gradFactorX), 1.0f / (2.0f * gradFactorY), 1.0f / (2.0f * gradFactorZ)); //get the index int cubeIndex = int (0); for (int nn = 0; nn < 8; nn++) if (verts[nn].val <= minValue) cubeIndex |= (1 << nn); //check if its completely inside or outside if (!edgeTable[cubeIndex]) return triangles; int prevEdgeIndex = edgeIndex; edgeIndex = edgeTable[cubeIndex]; if ((edgeIndex & 1) && !(prevEdgeIndex & 1)) { intVerts[0] = LinearInterp (verts[0], verts[1], minValue); if (!(indGrad & 1)) { gradVerts[0] = CALC_GRAD_VERT_0 (verts) indGrad |= 1; } if (!(indGrad & 2)) { gradVerts[1] = CALC_GRAD_VERT_1 (verts) indGrad |= 2; } grads[0] = LinearInterp (gradVerts[0], gradVerts[1], minValue); grads[0].x *= factor.x; grads[0].y *= factor.y; grads[0].z *= factor.z; } if ((edgeIndex & 2) && !(prevEdgeIndex & 2)) { intVerts[1] = LinearInterp (verts[1], verts[2], minValue); if (!(indGrad & 2)) { gradVerts[1] = CALC_GRAD_VERT_1 (verts) indGrad |= 2; } if (!(indGrad & 4)) { gradVerts[2] = CALC_GRAD_VERT_2 (verts) indGrad |= 4; } grads[1] = LinearInterp (gradVerts[1], gradVerts[2], minValue); grads[1].x *= factor.x; grads[1].y *= factor.y; grads[1].z *= factor.z; } if (edgeIndex & 4) { intVerts[2] = LinearInterp (verts[2], verts[3], minValue); if (!(indGrad & 4)) { gradVerts[2] = CALC_GRAD_VERT_2 (verts) indGrad |= 4; } if (!(indGrad & 8)) { gradVerts[3] = CALC_GRAD_VERT_3 (verts) indGrad |= 8; } grads[2] = LinearInterp (gradVerts[2], gradVerts[3], minValue); grads[2].x *= factor.x; grads[2].y *= factor.y; grads[2].z *= factor.z; } if ((edgeIndex & 8) && !(prevEdgeIndex & 8)) { intVerts[3] = LinearInterp (verts[3], verts[0], minValue); if (!(indGrad & 8)) { gradVerts[3] = CALC_GRAD_VERT_3 (verts) indGrad |= 8; } if (!(indGrad & 1)) { gradVerts[0] = CALC_GRAD_VERT_0 (verts) indGrad |= 1; } grads[3] = LinearInterp (gradVerts[3], gradVerts[0], minValue); grads[3].x *= factor.x; grads[3].y *= factor.y; grads[3].z *= factor.z; } if ((edgeIndex & 16) && !(prevEdgeIndex & 16)) { intVerts[4] = LinearInterp (verts[4], verts[5], minValue); if (!(indGrad & 16)) { gradVerts[4] = CALC_GRAD_VERT_4 (verts) indGrad |= 16; } if (!(indGrad & 32)) { gradVerts[5] = CALC_GRAD_VERT_5 (verts) indGrad |= 32; } grads[4] = LinearInterp (gradVerts[4], gradVerts[5], minValue); grads[4].x *= factor.x; grads[4].y *= factor.y; grads[4].z *= factor.z; } if ((edgeIndex & 32) && !(prevEdgeIndex & 32)) { intVerts[5] = LinearInterp (verts[5], verts[6], minValue); if (!(indGrad & 32)) { gradVerts[5] = CALC_GRAD_VERT_5 (verts) indGrad |= 32; } if (!(indGrad & 64)) { gradVerts[6] = CALC_GRAD_VERT_6 (verts) indGrad |= 64; } grads[5] = LinearInterp (gradVerts[5], gradVerts[6], minValue); grads[5].x *= factor.x; grads[5].y *= factor.y; grads[5].z *= factor.z; } if ((edgeIndex & 64) && !(prevEdgeIndex & 64)) { intVerts[6] = LinearInterp (verts[6], verts[7], minValue); if (!(indGrad & 64)) { gradVerts[6] = CALC_GRAD_VERT_6 (verts) indGrad |= 64; } if (!(indGrad & 128)) { gradVerts[7] = CALC_GRAD_VERT_7 (verts) indGrad |= 128; } grads[6] = LinearInterp (gradVerts[6], gradVerts[7], minValue); grads[6].x *= factor.x; grads[6].y *= factor.y; grads[6].z *= factor.z; } if ((edgeIndex & 128) && !(prevEdgeIndex & 128)) { intVerts[7] = LinearInterp (verts[7], verts[4], minValue); if (!(indGrad & 128)) { gradVerts[7] = CALC_GRAD_VERT_7 (verts) indGrad |= 128; } if (!(indGrad & 16)) { gradVerts[4] = CALC_GRAD_VERT_4 (verts) indGrad |= 16; } grads[7] = LinearInterp (gradVerts[7], gradVerts[4], minValue); grads[7].x *= factor.x; grads[7].y *= factor.y; grads[7].z *= factor.z; } if ((edgeIndex & 256) && !(prevEdgeIndex & 256)) { intVerts[8] = LinearInterp (verts[0], verts[4], minValue); if (!(indGrad & 1)) { gradVerts[0] = CALC_GRAD_VERT_0 (verts) indGrad |= 1; } if (!(indGrad & 16)) { gradVerts[4] = CALC_GRAD_VERT_4 (verts) indGrad |= 16; } grads[8] = LinearInterp (gradVerts[0], gradVerts[4], minValue); grads[8].x *= factor.x; grads[8].y *= factor.y; grads[8].z *= factor.z; } if ((edgeIndex & 512) && !(prevEdgeIndex & 512)) { intVerts[9] = LinearInterp (verts[1], verts[5], minValue); if (!(indGrad & 2)) { gradVerts[1] = CALC_GRAD_VERT_1 (verts) indGrad |= 2; } if (!(indGrad & 32)) { gradVerts[5] = CALC_GRAD_VERT_5 (verts) indGrad |= 32; } grads[9] = LinearInterp (gradVerts[1], gradVerts[5], minValue); grads[9].x *= factor.x; grads[9].y *= factor.y; grads[9].z *= factor.z; } if ((edgeIndex & 1024) && !(prevEdgeIndex & 1024)) { intVerts[10] = LinearInterp (verts[2], verts[6], minValue); if (!(indGrad & 4)) { gradVerts[2] = CALC_GRAD_VERT_2 (verts) indGrad |= 4; } if (!(indGrad & 64)) { gradVerts[6] = CALC_GRAD_VERT_6 (verts) indGrad |= 64; } grads[10] = LinearInterp (gradVerts[2], gradVerts[6], minValue); grads[10].x *= factor.x; grads[10].y *= factor.y; grads[10].z *= factor.z; } if ((edgeIndex & 2048) && !(prevEdgeIndex & 2048)) { intVerts[11] = LinearInterp (verts[3], verts[7], minValue); if (!(indGrad & 8)) { gradVerts[3] = CALC_GRAD_VERT_3 (verts) indGrad |= 8; } if (!(indGrad & 128)) { gradVerts[7] = CALC_GRAD_VERT_7 (verts) indGrad |= 128; } grads[11] = LinearInterp (gradVerts[3], gradVerts[7], minValue); grads[11].x *= factor.x; grads[11].y *= factor.y; grads[11].z *= factor.z; } //now build the triangles using triTable and add them to the triangle array for (int n = 0; triTable[cubeIndex][n] != -1; n += 3) { int index[3] = { triTable[cubeIndex][n + 2], triTable[cubeIndex][n + 1], triTable[cubeIndex][n] }; for (int h = 0; h < 3; h++) { triangles[numTriangles].p[h] = intVerts[index[h]]; triangles[numTriangles].norm[h] = grads[index[h]]; } numTriangles++; //one more triangle... } return triangles; } //Finds first intersecting cube and returns its indices (or -1 if nothing is found) float * MCFind (int ncellsX, int ncellsY, int ncellsZ, float minValue, mp4Vector * points) { pointsZ = ncellsZ + 1; //initializes global variables YtimeZ = (ncellsY + 1) * pointsZ; int lastX = ncellsX - 1, lastY = ncellsY - 1, lastZ = ncellsZ - 1; //for a little extra speed mp4Vector *verts[8]; //store address of each point rather than copying x,y,z, and val int cubeIndex, ind, ni; float *found = new float[3]; //returned indices: initialized to -1 found[0] = -1; found[0] = -1; found[0] = -1; for (int i = 1; i < lastX; i++) { ni = i * YtimeZ; for (int j = 1; j < lastY; j++) { //get the first 4 vertices (0, 1, 4, 5) and place them into verts at indices 3, 2, 7, 6 ind = ni + j * pointsZ + 1; verts[3] = &points[ind]; verts[2] = &points[ind + YtimeZ]; verts[7] = &points[ind + pointsZ]; verts[6] = &points[ind + YtimeZ + pointsZ]; for (int k = 1; k < lastZ; k++, ind++) { //initialize vertices verts[0] = verts[3]; //these are saved from the last iteration verts[1] = verts[2]; verts[4] = verts[7]; verts[5] = verts[6]; verts[4] = &points[ind + pointsZ]; verts[5] = &points[ind + YtimeZ + pointsZ]; verts[6] = &points[ind + YtimeZ + ncellsZ + 2]; verts[7] = &points[ind + ncellsZ + 2]; //build index - shows which vertices are outside/inside cubeIndex = int (0); for (int n = 0; n < 8; n++) if (verts[n]->val <= minValue) cubeIndex |= (1 << n); if (edgeTable[cubeIndex]) { //if found then return them found[0] = (float) i; found[1] = (float) j; found[2] = (float) k; return found; } } } } return found; } //First finds intersecting cube and runs recursive Marching Cubes. TRIANGLE * MCRecFind (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles) { float *found = MCFind (ncellsX, ncellsY, ncellsZ, minValue, points); if (found[0] == -1) { //if nothing is found return NULL numTriangles = 0; return NULL; } int i[1] = { (int) found[0] }, j[1] = { (int) found[1]}, k[1] = { (int) found[2]}; delete[]found; return MarchingCubesRec (ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, 1, i, j, k, minValue, points, numTriangles); } /////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////// THE END /////////////////////////////////////////////////////////////// DRAWxtl/source/DRAWxtl55/MC.h0000644000076400001440000002744311466645151015172 0ustar fingerusers// $Id: MC.h 1079 2010-11-10 23:03:23Z martin $ /* 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 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, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA */ // ///////////////////////////////////////////////////////////////////////////////////////////// // FileName: MarchingCubes.cpp // Author : Michael Y. Polyakov // email : myp@andrew.cmu.edu or mikepolyakov@hotmail.com // website : www.angelfire.com/linux/myp // date : July 2002 // // Description: 'Straight' and Recursive Marching Cubes Algorithms // Normal vectors are defined for each vertex as a gradients // For function definitions see MarchingCubes.h // For a tutorial on Marching Cubes please visit www.angelfire.com/myp/linux // // Please email me with any suggestion/bugs. ///////////////////////////////////////////////////////////////////////////////////////////// #ifndef MARCHINGCUBES_H_ #define MARCHINGCUBES_H_ #include "mpVector.h" //#include "MCTable.h" //struct for storing triangle information - 3 vertices and 3 normal vectors for each vertex typedef struct { mpVector p[3]; mpVector norm[3]; } TRIANGLE; //does Linear Interpolation between points p1 and p2 (they already contain their computed values) mpVector LinearInterp (mp4Vector p1, mp4Vector p2, float value); //////////////////////////////////////////////////////////////////////////////////////// //POINTERS TO FUNCTIONS //pointer to function which computes the value at point p typedef float (*FORMULA) (mpVector); //////////////////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////////////////// ///// MARCHING CUBES ALGORITHM ///// ///////////////////////////////////////////////////////////////////////////////////////// // 'STRAIGHT' Marching Cubes Algorithm ////////////////////////////////////////////////// //takes number of cells (ncellsX, ncellsY, ncellsZ) to subdivide on each axis // minValue used to pass into LinearInterp // gradFactor for each axis (multiplies each component of gradient vector by 1/(2*gradFactor) ). // Should be set to the length of a side (or close to it) // array of length (ncellsX+1)(ncellsY+1)(ncellsZ+1) of mp4Vector points containing coordinates and values //returns pointer to triangle array and the number of triangles in numTriangles //note: array of points is first taken on z axis, then y and then x. So for example, if you iterate through it in a // for loop, have indexes i, j, k for x, y, z respectively, then to get the point you will have to make the // following index: i*(ncellsY+1)*(ncellsZ+1) + j*(ncellsZ+1) + k . // Also, the array starts at the minimum on all axes. TRIANGLE *MC (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles); ///////////////////////////////////////////////////////////////////////////////////////// /* extern "C" { // map the MC function to C TRIANGLE * MC_c (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles) { return MC(ncellsX, ncellsY, ncellsZ, gradFactorX, gradFactorY, gradFactorZ, minValue, points, &numTriangles); } // void MCfree_c (TRIANGLE * trianglePt) {delete [] trianglePt;} } */ ///////////////////////////////////////////////////////////////////////////////////////// // RECURSIVE Marching Cubes ///////////////////////////////////////////////////////////// //DrawBacks: must know how many objects are drawn //This function starts the Recursive Marching Cubes // numCubes: number of intersecting cubes passed as starting points // ii, jj, kk: arrays of size numCubes. Contain respective indexes of cubes that are intersected TRIANGLE *MarchingCubesRec (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int numCubes, int *ii, int *jj, int *kk, float minValue, mp4Vector * points, int &numTriangles); //Next 6 functions are called by the corresponding face of each cube (e.g. face 0 calls MCFace0 etc...) // Each function accepts the following information as arguments: // First 3 arguments: number of cells to subdivide on each axis // gradFactor: factor to scale the gradient vectors (multiplies by 1/(2*gradFactor) ) // ind: index of this cube in the points array (this is so it doesnt have to be computed again) // i,j,k: indexes of the this cube on x,y,z axis respectively // minValue: minimum used in LinearInterp // points: array of type mp4Vector and size (ncellsX+1)*(ncellsY+1)*(ncellsZ+1) that contains // coordinates and values at each point // triangle: array of triangles which is being built and returned at the end of recursion // numTriangles: number of triangles formed // prevVerts: adjacent 4 vertices of the previous cube, passed in the special order which the correspoding // MCFace function recognizes. For specificatino on which indexes passed from the last cube go to // which vertexes of the current cube visit my website at www.angelfire.com/linux/myp // prevIntVerts: array of 4 linearly interpolated vertices on 4 adjacent edges // edgeIndex: integer, bits of which correspond to the edges of the current cube which have been computed // from the previous cube // prevGradVerts: array of 4 gradient vectors at 4 adjacent vertices // prevGrads: linearly interpolated gradient vectors on 4 adjacent edges // gradIndex: integer bits of which correspond to already computed vertices of the current cube // marchedCubes: bool array of size ncellsX*ncellsY*ncellsZ which stores which cubes already have been marched // through. Initialized to FALSE. This is not the most effective way in terms of memory management, but // faster than using STLs vector which stores booleans as bits. // * NOTE *: Each of these 6 functions run marching cubes on the 'next'cube adjacent to the surface number // that is specified in their names (for numbering see my webpage). Each assigns the previous computed // values to the face 'opposite' of that specified. Then each one runs Marching Cubes for the current cube. // It returns doing nothing if the cube is not intersected, however, if it is then other recursive // functions are called using macros MC_FACE defined for each face. See MarchingCubes.cpp // For example MCFace0 will initialize surface 2 using the previous values that are passed to it. Then if // the current cube is intersected it will run MC_FACE0, MC_FACE1, MC_FACE3, MC_FACE4, and MC_FACE5. Each // returnes the pointer to the array of formed triangles. //FACE 0 Marching Cubes TRIANGLE *MCFace0 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //FACE 1 Marching Cubes TRIANGLE *MCFace1 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //FACE 2 Marching Cubes TRIANGLE *MCFace2 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //FACE 3 Marching Cubes TRIANGLE *MCFace3 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //FACE 4 Marching Cubes TRIANGLE *MCFace4 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //FACE 5 Marching Cubes TRIANGLE *MCFace5 (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, int i, int j, int k, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector prevVerts[4], mpVector prevIntVerts[4], int edgeIndex, mp4Vector prevGradVerts[4], mpVector prevGrads[4], int gradIndex, bool * marchedCubes); //Does Marching Cubes on cube (i, j, k) in points // Requirements: needs index ind which specifies which cube it is (its 0th point in points array) // If cube is intersected the triangles are added to triangles array passed to it, and numTriangles is // incremented appropriately. verts, array of vertices of this cube should be initialized. // intVerts, interpolated vertices on edges, gradVerts, gradients on vertices, and grads, interpolated // gradient vectors on edges dont have to be initialized, but if they are corresponding bits in edgeIndex // and indGrad index should show it. (for numbering see my web page) // Global variables YtimeZ should be initialized to (ncellsZ+1)*(ncellsY+1) and pointsZ should be ncellsZ+1 TRIANGLE *MarchOneCube (int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, int ind, float minValue, mp4Vector * points, TRIANGLE * triangles, int &numTriangles, mp4Vector verts[8], mpVector intVerts[12], int &edgeIndex, mp4Vector gradVerts[8], mpVector grads[12], int &indGrad); //Find the first intersecting cube (if it exists). //Starts at (i,j,k)=(0,0,0) at the minimum x,y,z and then goes linearly searching for an intersecting cube. //Returns array of indices i,j,k of the first found cube or -1,-1,-1 if cube was not found float *MCFind (int ncellsX, int ncellsY, int ncellsZ, float minValue, mp4Vector * points); //Calls the MCFind and if found calls MarchingCubesRec with the returned indices //If not found NULL is returned and numTriangles is set to ZERO. TRIANGLE *MCRecFind (int ncellsX, int ncellsY, int ncellsZ, float gradFactorX, float gradFactorY, float gradFactorZ, float minValue, mp4Vector * points, int &numTriangles); #endif DRAWxtl/source/DRAWxtl55/MCTable.h0000644000076400001440000004134111241072504016116 0ustar fingerusers// $Id: MCTable.h 900 2009-08-13 20:00:45Z larry $ // #ifndef MCTABLE_H_ #define MCTABLE_H_ //Tables used by Marching Cubes Algorithm //these tables came from Paul Baurke's web page at // http://local.wasp.uwa.edu.au/~pbourke/geometry/polygonise/marchingsource.cpp // // This code is public domain. // static int edgeTable[256] = { 0x0, 0x109, 0x203, 0x30a, 0x406, 0x50f, 0x605, 0x70c, 0x80c, 0x905, 0xa0f, 0xb06, 0xc0a, 0xd03, 0xe09, 0xf00, 0x190, 0x99, 0x393, 0x29a, 0x596, 0x49f, 0x795, 0x69c, 0x99c, 0x895, 0xb9f, 0xa96, 0xd9a, 0xc93, 0xf99, 0xe90, 0x230, 0x339, 0x33, 0x13a, 0x636, 0x73f, 0x435, 0x53c, 0xa3c, 0xb35, 0x83f, 0x936, 0xe3a, 0xf33, 0xc39, 0xd30, 0x3a0, 0x2a9, 0x1a3, 0xaa, 0x7a6, 0x6af, 0x5a5, 0x4ac, 0xbac, 0xaa5, 0x9af, 0x8a6, 0xfaa, 0xea3, 0xda9, 0xca0, 0x460, 0x569, 0x663, 0x76a, 0x66, 0x16f, 0x265, 0x36c, 0xc6c, 0xd65, 0xe6f, 0xf66, 0x86a, 0x963, 0xa69, 0xb60, 0x5f0, 0x4f9, 0x7f3, 0x6fa, 0x1f6, 0xff, 0x3f5, 0x2fc, 0xdfc, 0xcf5, 0xfff, 0xef6, 0x9fa, 0x8f3, 0xbf9, 0xaf0, 0x650, 0x759, 0x453, 0x55a, 0x256, 0x35f, 0x55, 0x15c, 0xe5c, 0xf55, 0xc5f, 0xd56, 0xa5a, 0xb53, 0x859, 0x950, 0x7c0, 0x6c9, 0x5c3, 0x4ca, 0x3c6, 0x2cf, 0x1c5, 0xcc, 0xfcc, 0xec5, 0xdcf, 0xcc6, 0xbca, 0xac3, 0x9c9, 0x8c0, 0x8c0, 0x9c9, 0xac3, 0xbca, 0xcc6, 0xdcf, 0xec5, 0xfcc, 0xcc, 0x1c5, 0x2cf, 0x3c6, 0x4ca, 0x5c3, 0x6c9, 0x7c0, 0x950, 0x859, 0xb53, 0xa5a, 0xd56, 0xc5f, 0xf55, 0xe5c, 0x15c, 0x55, 0x35f, 0x256, 0x55a, 0x453, 0x759, 0x650, 0xaf0, 0xbf9, 0x8f3, 0x9fa, 0xef6, 0xfff, 0xcf5, 0xdfc, 0x2fc, 0x3f5, 0xff, 0x1f6, 0x6fa, 0x7f3, 0x4f9, 0x5f0, 0xb60, 0xa69, 0x963, 0x86a, 0xf66, 0xe6f, 0xd65, 0xc6c, 0x36c, 0x265, 0x16f, 0x66, 0x76a, 0x663, 0x569, 0x460, 0xca0, 0xda9, 0xea3, 0xfaa, 0x8a6, 0x9af, 0xaa5, 0xbac, 0x4ac, 0x5a5, 0x6af, 0x7a6, 0xaa, 0x1a3, 0x2a9, 0x3a0, 0xd30, 0xc39, 0xf33, 0xe3a, 0x936, 0x83f, 0xb35, 0xa3c, 0x53c, 0x435, 0x73f, 0x636, 0x13a, 0x33, 0x339, 0x230, 0xe90, 0xf99, 0xc93, 0xd9a, 0xa96, 0xb9f, 0x895, 0x99c, 0x69c, 0x795, 0x49f, 0x596, 0x29a, 0x393, 0x99, 0x190, 0xf00, 0xe09, 0xd03, 0xc0a, 0xb06, 0xa0f, 0x905, 0x80c, 0x70c, 0x605, 0x50f, 0x406, 0x30a, 0x203, 0x109, 0x0 }; static int triTable[256][16] = { {-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 1, 9, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 8, 3, 9, 8, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, 1, 2, 10, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 2, 10, 0, 2, 9, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {2, 8, 3, 2, 10, 8, 10, 9, 8, -1, -1, -1, -1, -1, -1, -1}, {3, 11, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 11, 2, 8, 11, 0, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 9, 0, 2, 3, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 11, 2, 1, 9, 11, 9, 8, 11, -1, -1, -1, -1, -1, -1, -1}, {3, 10, 1, 11, 10, 3, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 10, 1, 0, 8, 10, 8, 11, 10, -1, -1, -1, -1, -1, -1, -1}, {3, 9, 0, 3, 11, 9, 11, 10, 9, -1, -1, -1, -1, -1, -1, -1}, {9, 8, 10, 10, 8, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 7, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 3, 0, 7, 3, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 1, 9, 8, 4, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 1, 9, 4, 7, 1, 7, 3, 1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, 8, 4, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 4, 7, 3, 0, 4, 1, 2, 10, -1, -1, -1, -1, -1, -1, -1}, {9, 2, 10, 9, 0, 2, 8, 4, 7, -1, -1, -1, -1, -1, -1, -1}, {2, 10, 9, 2, 9, 7, 2, 7, 3, 7, 9, 4, -1, -1, -1, -1}, {8, 4, 7, 3, 11, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {11, 4, 7, 11, 2, 4, 2, 0, 4, -1, -1, -1, -1, -1, -1, -1}, {9, 0, 1, 8, 4, 7, 2, 3, 11, -1, -1, -1, -1, -1, -1, -1}, {4, 7, 11, 9, 4, 11, 9, 11, 2, 9, 2, 1, -1, -1, -1, -1}, {3, 10, 1, 3, 11, 10, 7, 8, 4, -1, -1, -1, -1, -1, -1, -1}, {1, 11, 10, 1, 4, 11, 1, 0, 4, 7, 11, 4, -1, -1, -1, -1}, {4, 7, 8, 9, 0, 11, 9, 11, 10, 11, 0, 3, -1, -1, -1, -1}, {4, 7, 11, 4, 11, 9, 9, 11, 10, -1, -1, -1, -1, -1, -1, -1}, {9, 5, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 5, 4, 0, 8, 3, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 5, 4, 1, 5, 0, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {8, 5, 4, 8, 3, 5, 3, 1, 5, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, 9, 5, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 0, 8, 1, 2, 10, 4, 9, 5, -1, -1, -1, -1, -1, -1, -1}, {5, 2, 10, 5, 4, 2, 4, 0, 2, -1, -1, -1, -1, -1, -1, -1}, {2, 10, 5, 3, 2, 5, 3, 5, 4, 3, 4, 8, -1, -1, -1, -1}, {9, 5, 4, 2, 3, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 11, 2, 0, 8, 11, 4, 9, 5, -1, -1, -1, -1, -1, -1, -1}, {0, 5, 4, 0, 1, 5, 2, 3, 11, -1, -1, -1, -1, -1, -1, -1}, {2, 1, 5, 2, 5, 8, 2, 8, 11, 4, 8, 5, -1, -1, -1, -1}, {10, 3, 11, 10, 1, 3, 9, 5, 4, -1, -1, -1, -1, -1, -1, -1}, {4, 9, 5, 0, 8, 1, 8, 10, 1, 8, 11, 10, -1, -1, -1, -1}, {5, 4, 0, 5, 0, 11, 5, 11, 10, 11, 0, 3, -1, -1, -1, -1}, {5, 4, 8, 5, 8, 10, 10, 8, 11, -1, -1, -1, -1, -1, -1, -1}, {9, 7, 8, 5, 7, 9, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 3, 0, 9, 5, 3, 5, 7, 3, -1, -1, -1, -1, -1, -1, -1}, {0, 7, 8, 0, 1, 7, 1, 5, 7, -1, -1, -1, -1, -1, -1, -1}, {1, 5, 3, 3, 5, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 7, 8, 9, 5, 7, 10, 1, 2, -1, -1, -1, -1, -1, -1, -1}, {10, 1, 2, 9, 5, 0, 5, 3, 0, 5, 7, 3, -1, -1, -1, -1}, {8, 0, 2, 8, 2, 5, 8, 5, 7, 10, 5, 2, -1, -1, -1, -1}, {2, 10, 5, 2, 5, 3, 3, 5, 7, -1, -1, -1, -1, -1, -1, -1}, {7, 9, 5, 7, 8, 9, 3, 11, 2, -1, -1, -1, -1, -1, -1, -1}, {9, 5, 7, 9, 7, 2, 9, 2, 0, 2, 7, 11, -1, -1, -1, -1}, {2, 3, 11, 0, 1, 8, 1, 7, 8, 1, 5, 7, -1, -1, -1, -1}, {11, 2, 1, 11, 1, 7, 7, 1, 5, -1, -1, -1, -1, -1, -1, -1}, {9, 5, 8, 8, 5, 7, 10, 1, 3, 10, 3, 11, -1, -1, -1, -1}, {5, 7, 0, 5, 0, 9, 7, 11, 0, 1, 0, 10, 11, 10, 0, -1}, {11, 10, 0, 11, 0, 3, 10, 5, 0, 8, 0, 7, 5, 7, 0, -1}, {11, 10, 5, 7, 11, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {10, 6, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, 5, 10, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 0, 1, 5, 10, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 8, 3, 1, 9, 8, 5, 10, 6, -1, -1, -1, -1, -1, -1, -1}, {1, 6, 5, 2, 6, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 6, 5, 1, 2, 6, 3, 0, 8, -1, -1, -1, -1, -1, -1, -1}, {9, 6, 5, 9, 0, 6, 0, 2, 6, -1, -1, -1, -1, -1, -1, -1}, {5, 9, 8, 5, 8, 2, 5, 2, 6, 3, 2, 8, -1, -1, -1, -1}, {2, 3, 11, 10, 6, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {11, 0, 8, 11, 2, 0, 10, 6, 5, -1, -1, -1, -1, -1, -1, -1}, {0, 1, 9, 2, 3, 11, 5, 10, 6, -1, -1, -1, -1, -1, -1, -1}, {5, 10, 6, 1, 9, 2, 9, 11, 2, 9, 8, 11, -1, -1, -1, -1}, {6, 3, 11, 6, 5, 3, 5, 1, 3, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 11, 0, 11, 5, 0, 5, 1, 5, 11, 6, -1, -1, -1, -1}, {3, 11, 6, 0, 3, 6, 0, 6, 5, 0, 5, 9, -1, -1, -1, -1}, {6, 5, 9, 6, 9, 11, 11, 9, 8, -1, -1, -1, -1, -1, -1, -1}, {5, 10, 6, 4, 7, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 3, 0, 4, 7, 3, 6, 5, 10, -1, -1, -1, -1, -1, -1, -1}, {1, 9, 0, 5, 10, 6, 8, 4, 7, -1, -1, -1, -1, -1, -1, -1}, {10, 6, 5, 1, 9, 7, 1, 7, 3, 7, 9, 4, -1, -1, -1, -1}, {6, 1, 2, 6, 5, 1, 4, 7, 8, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 5, 5, 2, 6, 3, 0, 4, 3, 4, 7, -1, -1, -1, -1}, {8, 4, 7, 9, 0, 5, 0, 6, 5, 0, 2, 6, -1, -1, -1, -1}, {7, 3, 9, 7, 9, 4, 3, 2, 9, 5, 9, 6, 2, 6, 9, -1}, {3, 11, 2, 7, 8, 4, 10, 6, 5, -1, -1, -1, -1, -1, -1, -1}, {5, 10, 6, 4, 7, 2, 4, 2, 0, 2, 7, 11, -1, -1, -1, -1}, {0, 1, 9, 4, 7, 8, 2, 3, 11, 5, 10, 6, -1, -1, -1, -1}, {9, 2, 1, 9, 11, 2, 9, 4, 11, 7, 11, 4, 5, 10, 6, -1}, {8, 4, 7, 3, 11, 5, 3, 5, 1, 5, 11, 6, -1, -1, -1, -1}, {5, 1, 11, 5, 11, 6, 1, 0, 11, 7, 11, 4, 0, 4, 11, -1}, {0, 5, 9, 0, 6, 5, 0, 3, 6, 11, 6, 3, 8, 4, 7, -1}, {6, 5, 9, 6, 9, 11, 4, 7, 9, 7, 11, 9, -1, -1, -1, -1}, {10, 4, 9, 6, 4, 10, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 10, 6, 4, 9, 10, 0, 8, 3, -1, -1, -1, -1, -1, -1, -1}, {10, 0, 1, 10, 6, 0, 6, 4, 0, -1, -1, -1, -1, -1, -1, -1}, {8, 3, 1, 8, 1, 6, 8, 6, 4, 6, 1, 10, -1, -1, -1, -1}, {1, 4, 9, 1, 2, 4, 2, 6, 4, -1, -1, -1, -1, -1, -1, -1}, {3, 0, 8, 1, 2, 9, 2, 4, 9, 2, 6, 4, -1, -1, -1, -1}, {0, 2, 4, 4, 2, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {8, 3, 2, 8, 2, 4, 4, 2, 6, -1, -1, -1, -1, -1, -1, -1}, {10, 4, 9, 10, 6, 4, 11, 2, 3, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 2, 2, 8, 11, 4, 9, 10, 4, 10, 6, -1, -1, -1, -1}, {3, 11, 2, 0, 1, 6, 0, 6, 4, 6, 1, 10, -1, -1, -1, -1}, {6, 4, 1, 6, 1, 10, 4, 8, 1, 2, 1, 11, 8, 11, 1, -1}, {9, 6, 4, 9, 3, 6, 9, 1, 3, 11, 6, 3, -1, -1, -1, -1}, {8, 11, 1, 8, 1, 0, 11, 6, 1, 9, 1, 4, 6, 4, 1, -1}, {3, 11, 6, 3, 6, 0, 0, 6, 4, -1, -1, -1, -1, -1, -1, -1}, {6, 4, 8, 11, 6, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {7, 10, 6, 7, 8, 10, 8, 9, 10, -1, -1, -1, -1, -1, -1, -1}, {0, 7, 3, 0, 10, 7, 0, 9, 10, 6, 7, 10, -1, -1, -1, -1}, {10, 6, 7, 1, 10, 7, 1, 7, 8, 1, 8, 0, -1, -1, -1, -1}, {10, 6, 7, 10, 7, 1, 1, 7, 3, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 6, 1, 6, 8, 1, 8, 9, 8, 6, 7, -1, -1, -1, -1}, {2, 6, 9, 2, 9, 1, 6, 7, 9, 0, 9, 3, 7, 3, 9, -1}, {7, 8, 0, 7, 0, 6, 6, 0, 2, -1, -1, -1, -1, -1, -1, -1}, {7, 3, 2, 6, 7, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {2, 3, 11, 10, 6, 8, 10, 8, 9, 8, 6, 7, -1, -1, -1, -1}, {2, 0, 7, 2, 7, 11, 0, 9, 7, 6, 7, 10, 9, 10, 7, -1}, {1, 8, 0, 1, 7, 8, 1, 10, 7, 6, 7, 10, 2, 3, 11, -1}, {11, 2, 1, 11, 1, 7, 10, 6, 1, 6, 7, 1, -1, -1, -1, -1}, {8, 9, 6, 8, 6, 7, 9, 1, 6, 11, 6, 3, 1, 3, 6, -1}, {0, 9, 1, 11, 6, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {7, 8, 0, 7, 0, 6, 3, 11, 0, 11, 6, 0, -1, -1, -1, -1}, {7, 11, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {7, 6, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 0, 8, 11, 7, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 1, 9, 11, 7, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {8, 1, 9, 8, 3, 1, 11, 7, 6, -1, -1, -1, -1, -1, -1, -1}, {10, 1, 2, 6, 11, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, 3, 0, 8, 6, 11, 7, -1, -1, -1, -1, -1, -1, -1}, {2, 9, 0, 2, 10, 9, 6, 11, 7, -1, -1, -1, -1, -1, -1, -1}, {6, 11, 7, 2, 10, 3, 10, 8, 3, 10, 9, 8, -1, -1, -1, -1}, {7, 2, 3, 6, 2, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {7, 0, 8, 7, 6, 0, 6, 2, 0, -1, -1, -1, -1, -1, -1, -1}, {2, 7, 6, 2, 3, 7, 0, 1, 9, -1, -1, -1, -1, -1, -1, -1}, {1, 6, 2, 1, 8, 6, 1, 9, 8, 8, 7, 6, -1, -1, -1, -1}, {10, 7, 6, 10, 1, 7, 1, 3, 7, -1, -1, -1, -1, -1, -1, -1}, {10, 7, 6, 1, 7, 10, 1, 8, 7, 1, 0, 8, -1, -1, -1, -1}, {0, 3, 7, 0, 7, 10, 0, 10, 9, 6, 10, 7, -1, -1, -1, -1}, {7, 6, 10, 7, 10, 8, 8, 10, 9, -1, -1, -1, -1, -1, -1, -1}, {6, 8, 4, 11, 8, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 6, 11, 3, 0, 6, 0, 4, 6, -1, -1, -1, -1, -1, -1, -1}, {8, 6, 11, 8, 4, 6, 9, 0, 1, -1, -1, -1, -1, -1, -1, -1}, {9, 4, 6, 9, 6, 3, 9, 3, 1, 11, 3, 6, -1, -1, -1, -1}, {6, 8, 4, 6, 11, 8, 2, 10, 1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, 3, 0, 11, 0, 6, 11, 0, 4, 6, -1, -1, -1, -1}, {4, 11, 8, 4, 6, 11, 0, 2, 9, 2, 10, 9, -1, -1, -1, -1}, {10, 9, 3, 10, 3, 2, 9, 4, 3, 11, 3, 6, 4, 6, 3, -1}, {8, 2, 3, 8, 4, 2, 4, 6, 2, -1, -1, -1, -1, -1, -1, -1}, {0, 4, 2, 4, 6, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 9, 0, 2, 3, 4, 2, 4, 6, 4, 3, 8, -1, -1, -1, -1}, {1, 9, 4, 1, 4, 2, 2, 4, 6, -1, -1, -1, -1, -1, -1, -1}, {8, 1, 3, 8, 6, 1, 8, 4, 6, 6, 10, 1, -1, -1, -1, -1}, {10, 1, 0, 10, 0, 6, 6, 0, 4, -1, -1, -1, -1, -1, -1, -1}, {4, 6, 3, 4, 3, 8, 6, 10, 3, 0, 3, 9, 10, 9, 3, -1}, {10, 9, 4, 6, 10, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 9, 5, 7, 6, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, 4, 9, 5, 11, 7, 6, -1, -1, -1, -1, -1, -1, -1}, {5, 0, 1, 5, 4, 0, 7, 6, 11, -1, -1, -1, -1, -1, -1, -1}, {11, 7, 6, 8, 3, 4, 3, 5, 4, 3, 1, 5, -1, -1, -1, -1}, {9, 5, 4, 10, 1, 2, 7, 6, 11, -1, -1, -1, -1, -1, -1, -1}, {6, 11, 7, 1, 2, 10, 0, 8, 3, 4, 9, 5, -1, -1, -1, -1}, {7, 6, 11, 5, 4, 10, 4, 2, 10, 4, 0, 2, -1, -1, -1, -1}, {3, 4, 8, 3, 5, 4, 3, 2, 5, 10, 5, 2, 11, 7, 6, -1}, {7, 2, 3, 7, 6, 2, 5, 4, 9, -1, -1, -1, -1, -1, -1, -1}, {9, 5, 4, 0, 8, 6, 0, 6, 2, 6, 8, 7, -1, -1, -1, -1}, {3, 6, 2, 3, 7, 6, 1, 5, 0, 5, 4, 0, -1, -1, -1, -1}, {6, 2, 8, 6, 8, 7, 2, 1, 8, 4, 8, 5, 1, 5, 8, -1}, {9, 5, 4, 10, 1, 6, 1, 7, 6, 1, 3, 7, -1, -1, -1, -1}, {1, 6, 10, 1, 7, 6, 1, 0, 7, 8, 7, 0, 9, 5, 4, -1}, {4, 0, 10, 4, 10, 5, 0, 3, 10, 6, 10, 7, 3, 7, 10, -1}, {7, 6, 10, 7, 10, 8, 5, 4, 10, 4, 8, 10, -1, -1, -1, -1}, {6, 9, 5, 6, 11, 9, 11, 8, 9, -1, -1, -1, -1, -1, -1, -1}, {3, 6, 11, 0, 6, 3, 0, 5, 6, 0, 9, 5, -1, -1, -1, -1}, {0, 11, 8, 0, 5, 11, 0, 1, 5, 5, 6, 11, -1, -1, -1, -1}, {6, 11, 3, 6, 3, 5, 5, 3, 1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 10, 9, 5, 11, 9, 11, 8, 11, 5, 6, -1, -1, -1, -1}, {0, 11, 3, 0, 6, 11, 0, 9, 6, 5, 6, 9, 1, 2, 10, -1}, {11, 8, 5, 11, 5, 6, 8, 0, 5, 10, 5, 2, 0, 2, 5, -1}, {6, 11, 3, 6, 3, 5, 2, 10, 3, 10, 5, 3, -1, -1, -1, -1}, {5, 8, 9, 5, 2, 8, 5, 6, 2, 3, 8, 2, -1, -1, -1, -1}, {9, 5, 6, 9, 6, 0, 0, 6, 2, -1, -1, -1, -1, -1, -1, -1}, {1, 5, 8, 1, 8, 0, 5, 6, 8, 3, 8, 2, 6, 2, 8, -1}, {1, 5, 6, 2, 1, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 3, 6, 1, 6, 10, 3, 8, 6, 5, 6, 9, 8, 9, 6, -1}, {10, 1, 0, 10, 0, 6, 9, 5, 0, 5, 6, 0, -1, -1, -1, -1}, {0, 3, 8, 5, 6, 10, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {10, 5, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {11, 5, 10, 7, 5, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {11, 5, 10, 11, 7, 5, 8, 3, 0, -1, -1, -1, -1, -1, -1, -1}, {5, 11, 7, 5, 10, 11, 1, 9, 0, -1, -1, -1, -1, -1, -1, -1}, {10, 7, 5, 10, 11, 7, 9, 8, 1, 8, 3, 1, -1, -1, -1, -1}, {11, 1, 2, 11, 7, 1, 7, 5, 1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, 1, 2, 7, 1, 7, 5, 7, 2, 11, -1, -1, -1, -1}, {9, 7, 5, 9, 2, 7, 9, 0, 2, 2, 11, 7, -1, -1, -1, -1}, {7, 5, 2, 7, 2, 11, 5, 9, 2, 3, 2, 8, 9, 8, 2, -1}, {2, 5, 10, 2, 3, 5, 3, 7, 5, -1, -1, -1, -1, -1, -1, -1}, {8, 2, 0, 8, 5, 2, 8, 7, 5, 10, 2, 5, -1, -1, -1, -1}, {9, 0, 1, 5, 10, 3, 5, 3, 7, 3, 10, 2, -1, -1, -1, -1}, {9, 8, 2, 9, 2, 1, 8, 7, 2, 10, 2, 5, 7, 5, 2, -1}, {1, 3, 5, 3, 7, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 7, 0, 7, 1, 1, 7, 5, -1, -1, -1, -1, -1, -1, -1}, {9, 0, 3, 9, 3, 5, 5, 3, 7, -1, -1, -1, -1, -1, -1, -1}, {9, 8, 7, 5, 9, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {5, 8, 4, 5, 10, 8, 10, 11, 8, -1, -1, -1, -1, -1, -1, -1}, {5, 0, 4, 5, 11, 0, 5, 10, 11, 11, 3, 0, -1, -1, -1, -1}, {0, 1, 9, 8, 4, 10, 8, 10, 11, 10, 4, 5, -1, -1, -1, -1}, {10, 11, 4, 10, 4, 5, 11, 3, 4, 9, 4, 1, 3, 1, 4, -1}, {2, 5, 1, 2, 8, 5, 2, 11, 8, 4, 5, 8, -1, -1, -1, -1}, {0, 4, 11, 0, 11, 3, 4, 5, 11, 2, 11, 1, 5, 1, 11, -1}, {0, 2, 5, 0, 5, 9, 2, 11, 5, 4, 5, 8, 11, 8, 5, -1}, {9, 4, 5, 2, 11, 3, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {2, 5, 10, 3, 5, 2, 3, 4, 5, 3, 8, 4, -1, -1, -1, -1}, {5, 10, 2, 5, 2, 4, 4, 2, 0, -1, -1, -1, -1, -1, -1, -1}, {3, 10, 2, 3, 5, 10, 3, 8, 5, 4, 5, 8, 0, 1, 9, -1}, {5, 10, 2, 5, 2, 4, 1, 9, 2, 9, 4, 2, -1, -1, -1, -1}, {8, 4, 5, 8, 5, 3, 3, 5, 1, -1, -1, -1, -1, -1, -1, -1}, {0, 4, 5, 1, 0, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {8, 4, 5, 8, 5, 3, 9, 0, 5, 0, 3, 5, -1, -1, -1, -1}, {9, 4, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 11, 7, 4, 9, 11, 9, 10, 11, -1, -1, -1, -1, -1, -1, -1}, {0, 8, 3, 4, 9, 7, 9, 11, 7, 9, 10, 11, -1, -1, -1, -1}, {1, 10, 11, 1, 11, 4, 1, 4, 0, 7, 4, 11, -1, -1, -1, -1}, {3, 1, 4, 3, 4, 8, 1, 10, 4, 7, 4, 11, 10, 11, 4, -1}, {4, 11, 7, 9, 11, 4, 9, 2, 11, 9, 1, 2, -1, -1, -1, -1}, {9, 7, 4, 9, 11, 7, 9, 1, 11, 2, 11, 1, 0, 8, 3, -1}, {11, 7, 4, 11, 4, 2, 2, 4, 0, -1, -1, -1, -1, -1, -1, -1}, {11, 7, 4, 11, 4, 2, 8, 3, 4, 3, 2, 4, -1, -1, -1, -1}, {2, 9, 10, 2, 7, 9, 2, 3, 7, 7, 4, 9, -1, -1, -1, -1}, {9, 10, 7, 9, 7, 4, 10, 2, 7, 8, 7, 0, 2, 0, 7, -1}, {3, 7, 10, 3, 10, 2, 7, 4, 10, 1, 10, 0, 4, 0, 10, -1}, {1, 10, 2, 8, 7, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 9, 1, 4, 1, 7, 7, 1, 3, -1, -1, -1, -1, -1, -1, -1}, {4, 9, 1, 4, 1, 7, 0, 8, 1, 8, 7, 1, -1, -1, -1, -1}, {4, 0, 3, 7, 4, 3, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {4, 8, 7, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {9, 10, 8, 10, 11, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 0, 9, 3, 9, 11, 11, 9, 10, -1, -1, -1, -1, -1, -1, -1}, {0, 1, 10, 0, 10, 8, 8, 10, 11, -1, -1, -1, -1, -1, -1, -1}, {3, 1, 10, 11, 3, 10, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 2, 11, 1, 11, 9, 9, 11, 8, -1, -1, -1, -1, -1, -1, -1}, {3, 0, 9, 3, 9, 11, 1, 2, 9, 2, 11, 9, -1, -1, -1, -1}, {0, 2, 11, 8, 0, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {3, 2, 11, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {2, 3, 8, 2, 8, 10, 10, 8, 9, -1, -1, -1, -1, -1, -1, -1}, {9, 10, 2, 0, 9, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {2, 3, 8, 2, 8, 10, 0, 1, 8, 1, 10, 8, -1, -1, -1, -1}, {1, 10, 2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {1, 3, 8, 9, 1, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 9, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {0, 3, 8, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1}, {-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1} }; #endif DRAWxtl/source/DRAWxtl55/mpVector.cxx0000644000076400001440000000631211241072504017020 0ustar fingerusers// $Id: mpVector.cxx 900 2009-08-13 20:00:45Z larry $ /* 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 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, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA */ // ///////////////////////////////////////////////////////////////////////////////////////////////////// // // FileName: mpVector.cpp // Author : Michael Y. Polyakov // email : myp@andrew.cmu.edu or mikepolyakov@hotmail.com // Website : www.angelfire.com/linux/myp // Date : 7/16/2002 // // Provides basic vector handling. ////////////////////////////////////////////////////////////////////////////////////////////////////// #include "mpVector.h" mpVector::mpVector(float xx, float yy, float zz) : x(xx), y(yy), z(zz) { } mpVector::mpVector() : x(0), y(0), z(0) { } mpVector::mpVector(const mpVector& other) : x(other.x), y(other.y), z(other.z) { } mpVector& mpVector::Normalize() { float length = (float)sqrt(x*x + y*y + z*z); if(!length) return *this; x /= length; y /= length; z /= length; return *this; } float mpVector::Magnitude() { return (float)sqrt(x*x + y*y + z*z); } mpVector mpVector::Cross(const mpVector& other) { return mpVector(y*other.z-z*other.y, z*other.x-x*other.z, x*other.y-y*other.x); } mpVector mpVector::operator - (mpVector v) { return mpVector(x - v.x, y - v.y, z - v.z); } mpVector mpVector::operator + (mpVector v) { return mpVector(x + v.x, y + v.y, z + v.z); } float mpVector ::operator * (mpVector v) { return x*v.x + y*v.y + z*v.z; } mpVector mpVector::operator - (float c) { return mpVector(x-c, y-c, z-c); } mpVector mpVector::operator + (float c) { return mpVector(x+c, y+c, z+c); } mpVector mpVector::operator / (float c) { return mpVector(x/c, y/c, z/c); } mpVector mpVector::operator * (float c) { return mpVector(x*c, y*c, z*c); } void mpVector::operator = (const mpVector& other) { x = other.x; y = other.y; z = other.z; } mpVector::operator mp4Vector() const { return mp4Vector(*this); } mp4Vector::mp4Vector() : x(0), y(0), z(0), val(0) { } mp4Vector::mp4Vector(float aa, float bb, float cc, float dd) : x(aa), y(bb), z(cc), val(dd) { } mp4Vector::mp4Vector(const mp4Vector& other) : x(other.x), y(other.y), z(other.z), val(other.val) { } mp4Vector::mp4Vector(const mpVector& v, const float value) : x(v.x), y(v.x), z(v.z), val(value) { } void mp4Vector::operator = (const mp4Vector& v) { x = v.x; y = v.y; z = v.z; val = v.val; } void mp4Vector::operator = (const mpVector& v) { x = v.x; y = v.y; z = v.z; } mp4Vector::operator mpVector() const { return mpVector(x, y, z); } bool mp4Vector::operator == (const mp4Vector& v) const { return x == v.x && y == v.y && z == v.z && val == v.val; } DRAWxtl/source/DRAWxtl55/mpVector.h0000644000076400001440000000465211241072504016452 0ustar fingerusers// $Id: mpVector.h 900 2009-08-13 20:00:45Z larry $ /* 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 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, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA */ // ///////////////////////////////////////////////////////////////////////////////////////////////////// // // FileName: mpVector.h // Author : Michael Y. Polyakov // email : myp@andrew.cmu.edu or mikepolyakov@hotmail.com // Website : www.angelfire.com/linux/myp // Date : 7/16/2002 // // Provides basic vector handling. ////////////////////////////////////////////////////////////////////////////////////////////////////// #ifndef MPVECTOR_H #define MPVECTOR_H #include #include /* #include */ class mp4Vector; class mpVector { friend class mp4Vector; public: float x, y, z; mpVector (); mpVector (float xx, float yy, float zz); mpVector (const mpVector & other); mpVector & Normalize (); float Magnitude (); mpVector Cross (const mpVector & other); mpVector operator - (mpVector v); mpVector operator + (mpVector v); float operator * (mpVector v); mpVector operator - (float c); mpVector operator + (float c); mpVector operator / (float c); mpVector operator * (float c); void operator = (const mpVector & other); operator mp4Vector () const; operator char *() const; }; class mp4Vector { public: float x, y, z, val; mp4Vector (); mp4Vector (float aa, float bb, float cc, float dd); mp4Vector (const mp4Vector & other); mp4Vector (const mpVector & v, const float value); void operator = (const mp4Vector & v); void operator = (const mpVector & v); bool operator == (const mp4Vector & v) const; operator mpVector () const; }; #endif DRAWxtl/source/DRAWxtl55/PixelBuffer.h0000644000076400001440000001317111516334067017074 0ustar fingerusers// Gmsh - Copyright (C) 1997-2009 C. Geuzaine, J.-F. Remacle // // See the LICENSE.txt file for license information. Please report all // bugs and problems to . #ifndef _PIXEL_BUFFER_H_ #define _PIXEL_BUFFER_H_ #include #include #if defined(HAVE_OSMESA) #include #endif class PixelBuffer { private: int _width, _height, _numComp, _dataSize; GLenum _format, _type; unsigned char *_pixels; public: PixelBuffer(int width, int height, GLenum format, GLenum type) :_width(width), _height(height), _format(format), _type(type) { if (format == GL_RGB) { _numComp = 3; } else if (format == GL_RGBA) { _numComp = 4; } else { Error_Box("Unknown pixel format: assuming RGB"); _format = GL_RGB; _numComp = 3; } if (type == GL_UNSIGNED_BYTE) { _dataSize = sizeof(unsigned char); } else if (type == GL_FLOAT) { _dataSize = sizeof(float); } else { Error_Box("Unknown pixel storage type: assuming unsigned byte"); _type = GL_UNSIGNED_BYTE; _dataSize = sizeof(unsigned char); } int n = _numComp * _width * _height * _dataSize; _pixels = new unsigned char[n]; for (int i = 0; i < n; i++) _pixels[i] = 0; } ~PixelBuffer() { delete[]_pixels; } int getWidth() { return _width; } int getHeight() { return _height; } int getNumComp() { return _numComp; } int getDataSize() { return _dataSize; } GLenum getFormat() { return _format; } GLenum getType() { return _type; } void *getPixels() { return (void *) _pixels; } void copyPixels(int x, int y, PixelBuffer * buffer) { if (x + buffer->getWidth() > _width || y + buffer->getHeight() > _height) { Error_Box("Destination pixel buffer too small for holding copy"); return; } if (buffer->getNumComp() != _numComp || buffer->getDataSize() != _dataSize || buffer->getFormat() != _format || buffer->getType() != _type) { Error_Box("Pixel buffer type mismatch: impossible to copy"); return; } for (int i = 0; i < buffer->getWidth(); i++) for (int j = 0; j < buffer->getHeight(); j++) memcpy(_pixels + ((j + y) * _width + (i + x)) * _dataSize * _numComp, (unsigned char *) buffer->getPixels() + (j * buffer->getWidth() + i) * _dataSize * _numComp, _dataSize * _numComp); } void fill(int offscreen) { float cpx, cpy, cpz; float m[16]; GLfloat mat_specular[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat light_ambient[] = { 0.5f, 0.5f, 0.5f, 1.0f }; GLfloat light_specular[] = { 0.1f, 0.1f, 0.1f, 1.0f }; GLfloat light_diffuse[] = { 1.0f, 1.0f, 1.0f, 1.0f }; GLfloat mat_shininess[] = { 0.8f }; GLfloat light_position[] = { 0.0f, 1.0f, 1.0f, 0.0f }; GLfloat light_direction[] = { 0.0f, -1.0f, 0.0f }; if (!offscreen) { glMatrixMode(GL_PROJECTION); glLoadIdentity(); float ratio=1.0f*(float)_width/(float)_height; if (M_cameras == 0) { if (_width <=_height) glOrtho(-gl_size, gl_size, -gl_size/ratio, gl_size/ratio, -10000., 10000.); else glOrtho(-gl_size*ratio, gl_size*ratio, -gl_size, gl_size, -10000., 10000.); } else { gluPerspective(17., ratio, 0.01, 1000.); } glMatrixMode(GL_MODELVIEW); glLoadIdentity(); cpx = (POV_Max[0] + POV_Min[0]) / 2.0f; cpy = (POV_Max[1] + POV_Min[1]) / 2.0f; cpz = (POV_Max[2] + POV_Min[2]) / 2.0f; // glShadeModel (GL_SMOOTH); glMaterialfv(GL_FRONT, GL_SPECULAR, mat_specular); glMaterialfv(GL_FRONT, GL_SHININESS, mat_shininess); glLightfv(GL_LIGHT0, GL_SPECULAR, light_specular); glLightfv(GL_LIGHT0, GL_DIFFUSE, light_diffuse); glLightfv(GL_LIGHT0, GL_AMBIENT, light_ambient); glLightModeli(GL_LIGHT_MODEL_LOCAL_VIEWER, GL_TRUE); glEnable(GL_LIGHTING); glEnable(GL_LIGHT0); glEnable(GL_COLOR_MATERIAL); glColorMaterial(GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE); glEnable(GL_DEPTH_TEST); glDepthFunc(GL_LESS); glClearColor(drvui->glback[0], drvui->glback[1], drvui->glback[2], 0.0f); glClear((GLbitfield) (GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT)); gluLookAt(cpx, cpy, Scale * .50, // camera position cpx, cpy, -1.0, // camera lookat point 0.0f, 1.0f, 0.0f); // camera "up" vector glLightfv(GL_LIGHT0, GL_POSITION, light_position); glLightfv(GL_LIGHT0, GL_SPOT_DIRECTION, light_direction); glColor3f(0.0f, 0.0f, 0.0f); glPushMatrix(); glTranslatef(drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); quaternion_to_rotmatrix(&Rotq, m); glMultMatrixf(m); glTranslatef(-cpx, -cpy, -cpz); draw_cursor(); glCallList(drvui->crystalDL); for (drvui->frame_no = 1; drvui->frame_no <= drvui->max_frame; drvui->frame_no++) generate_gl_texts(); glPopMatrix(); drvui->frame_no = drvui->max_frame; glFinish(); glPixelStorei(GL_PACK_ALIGNMENT, 1); glPixelStorei(GL_UNPACK_ALIGNMENT, 1); glReadPixels(0, 0, _width, _height, _format, _type, (void *) _pixels); } else { #if defined(HAVE_OSMESA) if (_format != GL_RGB && _type != GL_UNSIGNED_BYTE) { Error_Box ("Offscreen rendering only implemented for GL_RGB/GL_UNSIGNED_BYTE"); return; } OSMesaContext ctx = OSMesaCreateContextExt(OSMESA_RGB, 16, 0, 0, NULL); if (!ctx) { Error_Box("OSMesaCreateContext failed"); return; } if (!OSMesaMakeCurrent (ctx, (void *) _pixels, GL_UNSIGNED_BYTE, _width, _height)) { Error_Box("OSMesaMakeCurrent failed"); } DrawCurrentOpenglWindow(false); glFinish(); OSMesaDestroyContext(ctx); #else Error_Box("Gmsh must be compiled with OSMesa to support offscreen rendering"); #endif } } }; #endif DRAWxtl/source/DRAWxtl55/read_flp.h0000644000076400001440000000423111241072504016420 0ustar fingerusers// $Id: read_flp.h 900 2009-08-13 20:00:45Z larry $ // // read_flp.h - header file to match the Fortran 90 TYPE statements used in FullProf // // part of DRAWxtl, Copyright 2005 by L. W. Finger, M. Kroeker, and B. Topy // #ifndef READ_FLP #define READ_FLP struct crystal_cell_type { float cell[3]; float ang[3]; float cell_std[3]; float ang_std[3]; float rcell[3]; float rang[3]; float GD[3][3]; float GR[3][3]; float Gr_Orth_cel[3][3]; float Orth_Gr_cel[3][3]; float CellVol; float RCellVol; char CartType; }; struct Sym_Oper_Type { int Rot[3][3]; float Tr[3]; }; struct wyck_pos_type { int multp; char site[6]; int norb; char str_orbit[48][40]; char extra_orbit[MXSYM][40]; }; struct wyckoff_type { int num_orbit; struct wyck_pos_type orbit[26]; }; struct space_group_type { int NumSpg; char SPG_Symb[20]; char Nall[16]; char CrystalSys[12]; char Laue[5]; char PG[5]; char Info[5]; char SG_Setting[80]; int Hexa; char SPG_lat; char SPG_latsy[2]; int NumLat; float Latt_Trans[12][3]; char Bravais[51]; char Centre[80]; int Centred; float Centre_coord[3]; int NumOps; int Multip; int Num_gen; struct Sym_Oper_Type Centre_Coord[MXSYM]; char SymopSymb[MXSYM][40]; struct wyckoff_type Wyckoff; float R_Asym_Unit[2][3]; }; struct space_group { char spgr[20]; struct space_group_type grp_espacial; }; struct Atom_Type { char Lab[10]; char ChemSymb[2]; char SfacSymb[4]; int active; int Z; int mult; float x[3]; float x_std[3]; int lx[3]; float occ; float occ_std; float mOcc; int lOcc; float Biso; float Biso_std; float mBiso; int lBiso; char utype[4]; char thtype[5]; float U[6]; float U_std[6]; float Ueq; float mU[6]; float lU[6]; float Charge; float Moment; int Ind[5]; int Nvar; float VarF[10]; }; struct FFT_param { int ngrid[3]; float denmin; float denmax; float xlim[2]; float ylim[2]; float zlim[2]; float xinx; float yinc; float zinc; }; #endif DRAWxtl/source/DRAWxtl55/Read_Input.cxx0000644000076400001440000027701311516334067017275 0ustar fingerusers// $Id: Read_Input.cxx 1107 2011-01-19 23:53:52Z martin $ // // Read_Input.cxx - Source module for DRAWxtl V5.5 // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // // This module contains the following routines: // // Blank_Strip - strips leading spaces from a string // check_atom_name - return 1 if input names match, 0 otherwise // expand_atom - generates all atoms of a given type within the unit cell // findsys - determines crystal system from symmetry information // find_lattice_type - interpret a set of x',y',z' symmetry operators to find lattice type // get_label - gets 1-4 character atom label from input string // getsym - obtain symmetry information from a SHELX-style SYMM card // Init_DRAWxtl - initialize all global variables // P_to_C - convert ellipsoid probability to scaling parameter // read_inp - read and process input ('.str') file // set_tf_status - sets the status information regarding temperature factors // skip_blocks - skip over data blocks in a CIF // Token_Strip - strips tokens from the beginning of a string // Transform_POV_Color - change input color info to POV form (if necessary) // Transform_VRML_Color - change input color into rgb triple needed by VRML and openGL // trim_string - trim strings - remove trailing spaces and control characters // Unique_Atom - checks that atom position is unique // vec_dif - find if two vectors are equal // #include #include #include #include #if defined(WIN32) #define snprintf _snprintf #endif #include #include "drawxtl.h" #include "draw_ext.h" #include "DRAWxtlViewUI.h" #include "DRAWxtl_proto.h" struct tmp_color_struct { char el_color_tmp[256]; }; int Block_CIF = 0; int g_Quick; /* ************************************************************** */ /* ************************************************************** */ void Blank_Strip (char input[]) /* routine to suppress any leading spaces in the input string */ { unsigned int i, j; for (i = 0; i < strlen(input); i++) if (input[i] != ' ') break; for (j = 0; j < strlen(input); j++) { input[j] = input[i]; if (input[i++] == '\0') break; } } /* ************************************************************** */ /* ************************************************************** */ int check_atom_name (char *name1, char *name2) { // determine if two atom names are the same. Return 1 (TRUE) if they are if (name1[0] == name2[0] && name1[1] == name2[1] && name1[2] == name2[2] && name1[3] == name2[3]) return 1; else return 0; } /* ************************************************************** */ /* ************************************************************** */ float convert_pos (char *string) { // routine to convert an atom string to a float. If only digits, a simple sscanf // is done. If the position is of the form n/m, each part is decoded and the // results of the division is returned. float result; int i, n, m; char *pdest; char sub_string1[10], sub_string2[10]; if (!(pdest = strstr (string, "/"))) { sscanf (string, "%f", &result); // no / in the input } else { i = pdest - string + 1; // number of chars to copy strncpy (sub_string1, string, i); sub_string1[i - 1] = '\0'; strcpy (sub_string2, pdest + 1); // copy part after / sscanf (sub_string1, "%d", &n); sscanf (sub_string2, "%d", &m); result = (float) n / (float) m; } return result; } /* ************************************************************** */ /* ************************************************************** */ int end_flip (int value) { // routine to flip the endian nature of the input integer // This routine was copied from a Web article: // http://www.codeproject.com/cpp/endianness.asp by Juan Carlos Cobas return (((value & 0x000000FF) << 24) + ((value & 0x0000FF00) << 8) + ((value & 0x00FF0000) >> 8) + ((value & 0xFF000000) >> 24)); } /* ************************************************************** */ /* ************************************************************** */ float end_flip_real (float value) { // routine to flip the endian nature of the input float // This routine was copied from a Web article: // http://www.codeproject.com/cpp/endianness.asp by Juan Carlos Cobas union u { float vi; unsigned char c[4]; }; union v { float ni; unsigned char d[4]; }; union u un; union v vn; un.vi = value; vn.d[0] = un.c[3]; vn.d[1] = un.c[2]; vn.d[2] = un.c[1]; vn.d[3] = un.c[0]; return (vn.ni); } /* ************************************************************** */ /* ************************************************************** */ void expand_atom (int natom) /* routine to expand an atom position and obtain all equipoints within the unit cell */ /* natom - number of atom in list to expand */ { float xp[3], xpp[3]; /* used in generating position */ int i, j, k, l; /* loop variables */ ncell = 0; /* clear list */ for (i = 0; i < drvui->ng; ++i) { /* symmetry operations */ for (j = 0; j <= 2; ++j) { xp[j] = drvui->ts[i][j]; for (k = 0; k <= 2; ++k) xp[j] = xp[j] + drvui->ss[i][j][k] * drvui->atoms[natom].atom_xyz[k]; } for (k = 0; k < drvui->nlat; ++k) { /*lattice points */ for (l = 0; l <= 2; ++l) xpp[l] = xp[l] + drvui->lat_pos[k][l]; add_to_list (xpp, i, i); if (!drvui->acentric) { for (l = 0; l <= 2; ++l) xpp[l] = -xpp[l]; if (i == 0) add_to_list (xpp, i, -1000); else add_to_list (xpp, i, -i); } } } } /* ************************************************************** */ /* ************************************************************** */ void findsys (void) /* routine determine crystal system from symmetry information */ { int i, j, k; int n, kk = 0, nn, *symlist; int yzx = 0, zxy = 0, ymxmz = 0, mxmyz = 0, myxmz = 0; if (drvui->ng == 1) { /* only x,y,z => triclinic */ drvui->sys = 1; return; } if (drvui->ng == 2 && fabs (drvui->lat_con[4] - 90.) < 0.00001) { /* only two symops => monoclinic */ drvui->sys = 2; return; } drvui->sys = 3; /* orthorhombic unless we find specific operators below */ for (i = 0; i < drvui->ng; ++i) { for (j = 0; j <= 2; ++j) { if (fabs (drvui->ts[i][j] - 0.33333333) < 0.00001) drvui->sys = 5; if (fabs (drvui->ts[i][j] - 0.16666667) < 0.00001) drvui->sys = 5; if (fabs (drvui->ts[i][j] - 0.66666667) < 0.00001) drvui->sys = 5; if (fabs (drvui->ts[i][j] - 0.83333333) < 0.00001) drvui->sys = 5; } if (drvui->sys == 5) return; } if (fabs (drvui->lat_con[5] - 120.0) < 0.00001 && fabs (drvui->lat_con[4] - 90.0) < 0.0001) { drvui->sys = 5; return; } #if 0 if (fabs (drvui->lat_con[5] - 54.27) < 0.1 && fabs (drvui->lat_con[4] - 54.27) < 0.1 && fabs (drvui->lat_con[3] - 54.27) < 0.1) { drvui->sys = 5; return; } #endif n = 0; symlist = (int *) malloc (drvui->ng * sizeof (int)); for (i = 0; i < drvui->ng; ++i) { for (j = 0; j <= 2; ++j) { if (drvui->ts[i][j] != 0.0) break; kk = 0; for (k = 0; k <= 2; ++k) if (drvui->ss[i][j][k] != 0) kk++; } if (kk > 1) { drvui->sys = 5; free (symlist); return; } symlist[n++] = i; } for (nn = 0; nn < n; nn++) { i = symlist[nn]; if (drvui->ss[i][0][1] == 1 && drvui->ss[i][1][2] == 1 && drvui->ss[i][2][0] == 1) yzx = 1; if (drvui->ss[i][0][2] == 1 && drvui->ss[i][1][0] == 1 && drvui->ss[i][2][1] == 1) zxy = 1; if (drvui->ss[i][0][1] == -1 && drvui->ss[i][1][2] == -1 && drvui->ss[i][2][0] == -1) yzx = 1; if (drvui->ss[i][0][2] == -1 && drvui->ss[i][1][0] == -1 && drvui->ss[i][2][1] == -1) zxy = 1; if (drvui->ss[i][0][1] == 1 && drvui->ss[i][1][0] == -1 && drvui->ss[i][2][2] == -1) ymxmz = 1; if (drvui->ss[i][0][0] == -1 && drvui->ss[i][1][1] == -1 && drvui->ss[i][2][2] == 1) mxmyz = 1; if (drvui->ss[i][0][1] == -1 && drvui->ss[i][1][0] == 1 && drvui->ss[i][2][2] == -1) myxmz = 1; } if (ymxmz + mxmyz + myxmz == 3) drvui->sys = 4; /*tetragonal */ if (yzx + zxy == 2) drvui->sys = 6; /*cubic */ if (drvui->sys == 3 && fabs (drvui->lat_con[4] - 90.0) > 0.0001) drvui->sys = 2; free (symlist); } /* ************************************************************** */ /* ************************************************************** */ void get_label (char input[], char *c1, char *c2, char *c3, char *c4, int strip) // Routine to get 1 to 4 character atom ID from input line, and shift input // line to left, if strip true, skip over first token { int i, j; i = 0; if (strip) while (input[i] != ' ') input[i++] = ' '; // skip over command while (input[i] == ' ') i++; // skip whitespace after command *c1 = input[i]; // return first atom label character input[i++] = ' '; *c2 = input[i]; // return 2nd atom label char if (input[i] != ' ') input[i++] = ' '; // if 2nd not blank, rub it out *c3 = input[i]; // return 3rd character if (input[i] != ' ') input[i++] = ' '; // if 3rd not blank, rub it out *c4 = input[i]; // return 4th character if (input[i] != ' ') input[i++] = ' '; // if 4th not blank, rub it out while (input[i] == ' ') i++; // skip white space after atom label for (j = 0; i < (int) strlen (input); i++) { input[j++] = input[i]; // copy rest of command } input[j] = 0; // put NULL at end } // end of get_label /* ************************************************************** */ /* ************************************************************** */ void getsym (char *text, int num, int kk) /* helper routine to parse SHELX or CIF symmetry operator strings */ { int i, j; char *txt; char *n; char *d; txt = (char *) zalloc (24 * sizeof (char)); // if (!g_Quick) fprintf(drvui->flout, "Entering getsym with text = %s, num = %d\n",text,num); j = 0; if (drvui->modulated >= 1) { for (i = 0; i < (int) strlen (text) - 1; i++) { if (text[i] == 'X' || text[i] == 'x') { if (text[i + 1] == '2') text[i] = 'Y'; if (text[i + 1] == '3') text[i] = 'Z'; if (text[i + 1] == '4') text[i] = 'Q'; if (text[i + 1] == '5') text[i] = 'R'; if (text[i + 1] == '6') text[i] = 'S'; if (text[i] != 'X' && text[i] != 'x') text[++i] = ' '; } } } for (i = 0; i < (int) strlen (text); i++) if (text[i] != ' ' && text[i] != '\n') txt[j++] = toupper (text[i]); txt[j] = '\0'; if (kk < 3) drvui->ts[num][kk] = 0.; else drvui->ts_m[num][kk - 3] = 0.; n = strstr (txt, "/"); if (n != NULL) { n++; d = n - 3; if (d < txt || atof (d) == 0.) d = n - 2; if (kk < 3) drvui->ts[num][kk] = (float) (atof (d) / atof (n)); else drvui->ts_m[num][kk - 3] = (float) (atof (d) / atof (n)); } n = strstr (txt, "."); if (n != NULL) { if (kk < 3) { drvui->ts[num][kk] = (float) atof (n); if (n != txt) { if (txt[&txt - &n + 1] == '-') drvui->ts[num][kk] *= -1; } } else { drvui->ts_m[num][kk - 3] = (float) atof (n); if (n != txt) { if (txt[&txt - &n + 1] == '-') drvui->ts_m[num][kk - 3] *= -1; } } } if (kk < 3) { drvui->ss[num][kk][0] = 0; drvui->ss[num][kk][1] = 0; drvui->ss[num][kk][2] = 0; } else { drvui->ss_m[num][kk - 3][0] = 0; drvui->ss_m[num][kk - 3][1] = 0; drvui->ss_m[num][kk - 3][2] = 0; } for (i = 0; i < (int) strlen (txt); i++) { if (txt[i] == 'X') { drvui->ss[num][kk][0] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss[num][kk][0] = -1; } } if (txt[i] == 'Y') { drvui->ss[num][kk][1] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss[num][kk][1] = -1; } } if (txt[i] == 'Z') { drvui->ss[num][kk][2] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss[num][kk][2] = -1; } } if (txt[i] == 'Q') { drvui->ss_m[num][kk - 3][0] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss_m[num][kk - 3][0] = -1; } } if (txt[i] == 'R') { drvui->ss_m[num][kk - 3][1] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss_m[num][kk - 3][1] = -1; } } if (txt[i] == 'S') { drvui->ss_m[num][kk - 3][2] = 1; if (i > 0) { if (txt[i - 1] == '-') drvui->ss_m[num][kk - 3][2] = -1; } } } free (txt); /* if (!g_Quick) { fprintf(drvui->flout, "ss: %d %d %d / %d %d %d / %d %d %d\n", drvui->ss[num][0][0], drvui->ss[num][0][1], drvui->ss[num][0][2], drvui->ss[num][1][0], drvui->ss[num][1][1], drvui->ss[num][1][2], drvui->ss[num][2][0], drvui->ss[num][2][1], drvui->ss[num][2][2]); fprintf(drvui->flout, "ts: %f %f %f\n", drvui->ts[num][0], drvui->ts[num][1], drvui->ts[num][2]); fprintf(drvui->flout, "ss_m: %d %d %d / %d %d %d / %d %d %d\n", drvui->ss_m[num][0][0], drvui->ss_m[num][0][1], drvui->ss_m[num][0][2], drvui->ss_m[num][1][0], drvui->ss_m[num][1][1], drvui->ss_m[num][1][2], drvui->ss_m[num][2][0], drvui->ss_m[num][2][1], drvui->ss_m[num][2][2]); fprintf(drvui->flout, "ts_m: %f %f %f\n", drvui->ts_m[num][0], drvui->ts_m[num][1], drvui->ts_m[num][2]); } */ } /* ************************************************************** */ /* ************************************************************** */ int get_next_token (char *p, int max_len, FILE * fpin) { /* routine to return the next token in a stream. A token is the string * characters to the next white space consisting of a space, a tab, or * a newline character. Carriage returns are ignored. The returned value * is 1 (true) if a token is found and 0 (false) if the end of file is * reached */ char *pp = p; int inchar; int started = 0; int openquote = -1; int len = max_len - 2; for (;;) { /* start an infinite loop */ if ((inchar = getc (fpin)) == EOF) break; /* here for end-of-file */ if (inchar == '\t' || inchar == ' ') { if (started && openquote != 1) { *pp = '\0'; /* add null terminator */ return 1; } } else if (inchar == '\n') { if (started) { *pp = '\0'; return 1; } } else if (inchar == '#' && !started) { // comment - skip to end of line char comment[256]; char *c = comment; for (;;) { if ((inchar = getc (fpin)) == EOF) return 0; /* here for end-of-file */ *c++=(char)inchar; if (inchar == '\n') { *c='\0'; if (!strncmp(comment," End of data for", 16)) return 0; break; } } } else if (inchar != '\r') { *pp++ = (char) inchar; started = 1; if (inchar == (char) 39) openquote *= -1; if (!--len) return 0; } } return 0; } /* ************************************************************** */ /* ************************************************************** */ void find_lattice_type (void) { /* routine to scan symmetry elements, find the lattice type, and fill in the coorcdinates of the lattice points */ int i; drvui->nbr = 1; for (i = 1; i <= drvui->ng; ++i) { if (drvui->ss[i - 1][0][0] == 1 && drvui->ss[i - 1][1][1] == 1 && drvui->ss[i - 1][2][2] == 1) { /* rotational part of symmetry is x,y,z - centering? */ if (drvui->ts[i - 1][0] == 0. && drvui->ts[i - 1][1] == 0.5 && drvui->ts[i - 1][2] == 0.5) { /* found x,1/2+y,1/2+z */ if (drvui->nbr == 3 || drvui->nbr == 4) drvui->nbr = 5; /* x,1/2+y,1/2+z && B || C ==> F */ else drvui->nbr = 2; /* x,1/2+y,1/2+z ==> A */ } if (drvui->ts[i - 1][0] == 0.5 && drvui->ts[i - 1][1] == 0. && drvui->ts[i - 1][2] == 0.5) { /* found 1/2+x,y,1/2+z */ if (drvui->nbr == 2 || drvui->nbr == 4) drvui->nbr = 5; /* 1/2+x,y,1/2+z && A || C ==> F */ else drvui->nbr = 3; /* 1/2+x,y,1/2+z ==> B */ } if (drvui->ts[i - 1][0] == 0.5 && drvui->ts[i - 1][1] == 0.5 && drvui->ts[i - 1][2] == 0.) { /* found 1/2+x,1/2+y,z */ if (drvui->nbr == 2 || drvui->nbr == 3) drvui->nbr = 5; /* 1/2+x,1/2+y,z && A || B ==> F */ else drvui->nbr = 4; /* 1/2+x,1/2+y,z ==> C */ } if (drvui->nbr == 1 && drvui->ts[i - 1][0] == 0.5 && drvui->ts[i - 1][1] == 0.5 && drvui->ts[i - 1][2] == 0.5) drvui->nbr = 6; // 0.5+X,0.5+Y,0.5+Z ==> I if (drvui->ts[i - 1][0] < 0.5 && drvui->ts[i - 1][0] > 0.25) drvui->nbr = 7; // 0.33+X ==> R } } switch (drvui->nbr) { case 1: drvui->nlat = 1; break; case 2: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 3: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.0; drvui->lat_pos[1][2] = 0.5f; break; case 4: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.0; break; case 5: drvui->nlat = 4; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; drvui->lat_pos[2][0] = 0.5f; drvui->lat_pos[2][1] = 0.0; drvui->lat_pos[2][2] = 0.5f; drvui->lat_pos[3][0] = 0.5f; drvui->lat_pos[3][1] = 0.5f; drvui->lat_pos[3][2] = 0.0; break; case 6: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 7: drvui->nlat = 3; drvui->lat_pos[1][0] = (1.f / 3.f); drvui->lat_pos[1][1] = (2.f / 3.f); drvui->lat_pos[1][2] = (2.f / 3.f); drvui->lat_pos[2][0] = (2.f / 3.f); drvui->lat_pos[2][1] = (1.f / 3.f); drvui->lat_pos[2][2] = (1.f / 3.f); } } /* ************************************************************** */ /* ************************************************************** */ /* ************************************************************** */ /* ************************************************************** */ void Init_DRAWxtl (void) { int j, l, m; /* Initialize */ drvui->X_Origin = drvui->Y_Origin = drvui->Z_Origin = 0.5f; drvui->X_Boxlim = drvui->Y_Boxlim = drvui->Z_Boxlim = 20.0f; drvui->Trans[0] = drvui->Trans[1] = drvui->Trans[2] = 0.0f; drvui->automation =0; xrot = yrot = zrot = 0.0f; boxflag = packflag = clipflag = 0; drvui->do_ellipsoids = edges = 0; drvui->Ellipsoid_Prob = 0.5f; cur_cen[0] = 0.25f; cur_cen[1] = 0.25f; cur_cen[2] = 0.25f; // location of cursor (fractional coordinates) drvui->cur_step = 0.5f; // amount to jump cursor in A Unit_Cell = M_cameras = no_comment = Labels = Vrml2 = 1; X3D = 0; Display_axes = drvui->El_Cutout = 0; strcpy (drvui->Cutout_color, "Gray20"); strcpy (drvui->Ellipaxis_color, "Gray20"); drvui->Ellipaxis_width = 0.; drvui->SpMult = drvui->BndMult = Magnification = 1.0f; drvui->Ellipsoid_Scale = P_to_C (0.5f); Options = 0; FourierMapType = 0; ShowMapLegend = 0; drvui->Fourier2d = 0; Map_Info.info_valid = 0; Map_Info.map_type = -1; Map_Info.res = 4; drvui->sys = 0; drvui->polylimit = 0.1f; drvui->Phong_Value = 0.2f; drvui->Phong_Size = 1.0f; DepthCue = 0.0f; drvui->noshadow = 0; drvui->rad_edge = 0.0f; /* drvui->ambient = 0.0f; drvui->diffuse = 0.0f; drvui->specular = 0.0f; drvui->roughness = 0.0f; */ printdist = 3.5f; origin[0] = drvui->X_Origin; origin[1] = drvui->Y_Origin; origin[2] = drvui->Z_Origin; boxlim[0] = drvui->X_Boxlim; boxlim[1] = drvui->Y_Boxlim; boxlim[2] = drvui->Z_Boxlim; docell = Unit_Cell; Color_Warning = 0; drvui->El_Cutout = 0; strcpy (drvui->Cutout_color, ""); rad_cell = 0.02f; drvui->Sphere_Mult = drvui->SpMult; drvui->Bond_Mult = drvui->BndMult; natom = 0; drvui->nmag = 0; drvui->nedges = 0; drvui->nsphere = drvui->npoly = drvui->nbond = drvui->nplane = 1; drvui->n_ellips = drvui->ncone = drvui->nlabel = drvui->nbplane = 1; drvui->nsurf = drvui->natprop = 1 ; drvui->nlabel = 1; // POV_Max[0] = POV_Max[1] = POV_Max[2] = -99999.0f; // POV_Min[0] = POV_Min[1] = POV_Min[2] = 99999.0f; drvui->glback[0] = drvui->glback[1] = drvui->glback[2] = 1.0f; slabmode = 0; domolcomp = 0; drvui->mol_d = 0.0f; drvui->modulated = 0; for (j = 0; j < 3; j++) drvui->phaseshift[j] = 0.0; Omit->nomits = 0; drvui->no_subsys = 1; /* initialize the subsystem variables */ for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) drvui->subsys_fact[0][l][m] = 0.0f; drvui->subsys_fact[0][l][l] = 1.0f; /* set to identity */ } drvui->subsys_ref_volume = 1.0f; drvui->subsys_vol[0] = 1.0; memset (Omit->omit1, 0, 1000); memset (Omit->omit2, 0, 1000); memset (drvui->slab_con, 0, sizeof (drvui->slab_con)); memset (drvui->slab_rot, 0, sizeof (drvui->slab_rot)); memset (drvui->slab_off, 0, sizeof (drvui->slab_off)); // clear all the color variables memset (drvui->col_cell, 0, sizeof (drvui->col_cell)); memset (drvui->col_edge, 0, sizeof (drvui->col_edge)); memset (drvui->col_bg, 0, sizeof (drvui->col_bg)); memset (drvui->Cutout_color, 0, sizeof (drvui->Cutout_color)); memset (drvui->col_edge, 0, sizeof (drvui->col_edge)); strcpy (drvui->col_cell, "Black"); /* preset unit-cell colors to Black */ strcpy (drvui->col_bg, "White"); strcpy (Map_Info.title, " Title not given in map file"); if (drvui->voidflag > 0 && drvui->voidmap) { for (int j = 0; j < drvui->voidgrid[1]; j++) { for (int k = 0; k < drvui->voidgrid[2]; k++) free (drvui->voidmap[j][k]); free (drvui->voidmap[j]); } free (drvui->voidmap); drvui->voidmap = NULL; } drvui->voidflag = 0; } /* ************************************************************** */ /* ************************************************************** */ float P_to_C (float prob) /* Routine to convert probability to ellipsoid scaling, C. Given probability 'prob', calculate value of C required for ellipsoid, C^2 = (delx/sigx)^2 + (dely/sigy)^2 + (delz/sigz)^2, where 'prob' is the probability that a random point in the distribution will fall inside the ellipsoid. Table values taken from D.B. Owen, "Handbook of Statistical Tables", Addison-Wesley, Reading, Mass., 1962. N.B. The present version of the tables only handles probabilities from 0.01 to 0.99. */ #define N_C 99 { static double C_table[N_C + 1] = { 0.3389, 0.4299, 0.4951, 0.5479, 0.5932, 0.6334, 0.6699, 0.7035, 0.7349, 0.7644, 0.7924, 0.8192, 0.8447, 0.8694, 0.8932, 0.9162, 0.9386, 0.9605, 0.9818, 1.0026, 1.0230, 1.0430, 1.0627, 1.0821, 1.1012, 1.1200, 1.1386, 1.1570, 1.1751, 1.1932, 1.2110, 1.2288, 1.2464, 1.2638, 1.2812, 1.2985, 1.3158, 1.3330, 1.3501, 1.3672, 1.3842, 1.4013, 1.4183, 1.4354, 1.4524, 1.4695, 1.4866, 1.5037, 1.5209, 1.5382, 1.5555, 1.5729, 1.5904, 1.6080, 1.6257, 1.6436, 1.6616, 1.6797, 1.6980, 1.7164, 1.7351, 1.7540, 1.7730, 1.7924, 1.8119, 1.8318, 1.8519, 1.8724, 1.8932, 1.9144, 1.9360, 1.9580, 1.9804, 2.0034, 2.0269, 2.0510, 2.0757, 2.1012, 2.1274, 2.1544, 2.1824, 2.2114, 2.2416, 2.2730, 2.3059, 2.3404, 2.3767, 2.4153, 2.4563, 2.5003, 2.5478, 2.5997, 2.6571, 2.7216, 2.7955, 2.8829, 2.9912, 3.1365, 3.3682, 5.9503 }; int i; double C; i = (int) (100.0 * prob); /* find correct table entry */ if (i > N_C) i = N_C; /* interpolate (linear) */ C = C_table[i - 1] + (prob - 0.01 * i) * (C_table[i] - C_table[i - 1]); return ((float) C); } /* ************************************************************** */ /* ************************************************************** */ void read_inp (int Quick) /* routine to read and process input file */ { char input[256]; /* input buffer for data read from file */ char input2[256]; /* input buffer for data read from file */ char string[256]; /* temporary string */ char filename[256]; /* used for map file name */ int intype; /* type of datum read */ int i, j, k; /* temporary */ char t_name[5]; /* temporary atom name storage */ char t_color[40]; /* temporary ellipsoid color storage */ int in_line = 0; /* flag for inline import of foreign files */ float t_rad; int n_el_tmp = 0; int done; int tmp_frame_no = 1; // number of frame being processed FILE *tout = 0; int curframe; drvui->lat_con[0] = 0.0f; char atom_pos[3][30]; int average = 0; char modl[5]; int modnum; float avg_occ, min_occ; struct tmp_color_struct *el_color_tmp; /* ************************************************************** */ /* ************************************************************** */ /* Commands Implemented arrow atom average axislines background bestplane betaij bij,Bij bond bounds box cell clip cutout dash depthcue edges ellipcolor ellipsoids finish frame import inline labelscale labeltext list lonepair lookat magtrans magnification mapcalclimits mapcontour mapcontour2d maplegend mapread mapregion mapslice molcomp nolabels noshadow occupancy origin orthographic pack phong plane polyedge polysz polytolerance polylimit polyfudge polyvert rem, REM shell slab special spgp, sgrp, spgr sphere title, titl uij,Uij values vectors view voids vrml1 vrml2 vrml97 x3d xyzoff end, END */ /* ************************************************************** */ /* ************************************************************** */ el_color_tmp = (tmp_color_struct *) zalloc (drvui->ellips_alloc * sizeof (struct tmp_color_struct)); if (!el_color_tmp) { Error_Box ("Unable to allocate temporary space.\n"); exit (0); } drvui->xyzoff_read = 0; drvui->voidflag = 0; Map_Info.xlim[0] = 0.0f; Map_Info.xlim[1] = 1.0f; Map_Info.ylim[0] = 0.0f; Map_Info.ylim[1] = 1.0f; Map_Info.zlim[0] = 0.0f; Map_Info.zlim[1] = 1.0f; Map_Info.x4lim[0] = 0.0f; Map_Info.x4lim[1] = 0.0f; Map_Info.x5lim[0] = 0.0f; Map_Info.x5lim[1] = 0.0f; Map_Info.x6lim[0] = 0.0f; Map_Info.x6lim[1] = 0.0f; drvui->numOfFourierContours = 0; drvui->frames[drvui->frame_no].slice = 0; curframe = drvui->frame_no; if (curframe > 1) { if (packflag) for (i = 0; i < 6; i++) { drvui->frames[curframe].cryst_lim[i] = drvui->frames[curframe - 1].cryst_lim[i]; } else for (i = 3; i < 6; i++) { drvui->frames[curframe].cryst_lim[i] = 1.; } } for (i = 0; i < 3; i++) drvui->xyzoff[i] = 0.0f; while (!feof (drvui->fpin)) { strcpy (t_color, drvui->ellips[0].ellips_l); memset (t_color, 0, 40); memset (string, 0, 256); memset (input, 0, sizeof (input)); if (fgets (input, 256, drvui->fpin)) { /* read a line */ trim_string (input, 256); // kill any ^M or ^J at end of line Blank_Strip (input); // suppress any leading blanks strcpy (input2, input); // make a copy for listing file for (i = strlen (input); i < 255; i++) { //pad line with blanks input[i] = ' '; } input[255] = 0; // force a terminator } else { Error_Box ("Error reading file."); free (el_color_tmp); return; } intype = 1000; in_line = 0; if (!strncmp (input, "titl", 4) || !strncmp (input, "TITL", 4)) { if (drvui->frame_no == 1) intype = 1; // only echo title in first frame else intype = 0; } if (strncmp (input, "rem", 3) == 0 || strncmp (input, "REM", 3) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 1; // only echo rem in its frame else intype = 0; } if (strncmp (input, "cell", 4) == 0) intype = 2; if (strncmp (input, "sgrp", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 3; else intype = 0; // ignore sgrp command if not current frame } if (strncmp (input, "spgp", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 3; else intype = 0; // ignore spgp command if not current frame } if (strncmp (input, "spgr", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 3; else intype = 0; // ignore spgr command if not current frame } if (strncmp (input, "ellipsoids", 10) == 0) intype = 4; if (strncmp (input, "lookat", 6) == 0) intype = 5; if (strncmp (input, "atom", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 6; else intype = 0; // ignore atom command if not current frame } if (strncmp (input, "polysz", 6) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 7; else intype = 0; // ignore polysz command if not current frame } if (strncmp (input, "sphere", 6) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 8; else intype = 0; // ignore sphere command if not current frame } if (strncmp (input, "end", 3) == 0) intype = 9; if (strncmp (input, "END", 3) == 0) intype = 9; if (strncmp (input, "xyzoff", 6) == 0) intype = 10; if (strncmp (input, "bond", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 11; else intype = 0; // ignore bond command if not current frame } if (strncmp (input, "box", 3) == 0) intype = 12; if (strncmp (input, "edges", 5) == 0) intype = 13; if (strncmp (input, "view", 4) == 0) intype = 14; if (strncmp (input, "plane", 5) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 15; else intype = 0; // ignore plane command if not current frame } if (strncmp (input, "bij", 3) == 0) intype = 16; if (strncmp (input, "Bij", 3) == 0) intype = 16; if (strncmp (input, "betaij", 6) == 0) intype = 17; if (strncmp (input, "uij", 3) == 0) intype = 18; if (strncmp (input, "Uij", 3) == 0) intype = 18; if (strncmp (input, "bounds", 6) == 0) intype = 1; //19; if (strncmp (input, "pack", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 20; else intype = 0; // ignore pack command if not current frame } if (strncmp (input, "magnification", 13) == 0) intype = 21; if (strncmp (input, "origin", 6) == 0) intype = 22; if (strncmp (input, "ellipcolor", 10) == 0) intype = 23; if (strncmp (input, "inline", 6) == 0) { if (tmp_frame_no == drvui->frame_no) { intype = 24; } else { // skip ahead to next frame or end int end_seen = 0; // some formats have their own END card while (!feof (drvui->fpin) && intype != 0) { if (fgets (input, 256, drvui->fpin)) { /* read a line */ trim_string (input, 256); // kill any ^M or ^J at end of line Blank_Strip (input); // suppress any leading blanks input[255] = 0; // force a terminator if (strncmp (input, "frame", 5) == 0) { intype = 37; break; } if (strncmp (input, "end", 3) == 0) { if (strstr (input2, "schakal") && end_seen == 0) { end_seen = 1; } else { intype = 9; break; } } } else { Error_Box ("Error reading file."); free (el_color_tmp); return; } } // advance to next frame or end command } // if not in current frame } if (strncmp (input, "import", 6) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 25; else intype = 0; // ignore import command if not current frame } if (strncmp (input, "orthographic", 12) == 0) intype = 26; if (strncmp (input, "vectors", 7) == 0) { if (tmp_frame_no == 1) { intype = 27; } else { intype = 0; } } if (strncmp (input, "phong", 5) == 0) intype = 28; if (strncmp (input, "molcomp", 7) == 0) intype = 29; if (strncmp (input, "cutout", 6) == 0) intype = 30; if (strncmp (input, "depthcue", 8) == 0) intype = 31; if (strncmp (input, "vrml1", 5) == 0) intype = 32; if (strncmp (input, "vrml2", 5) == 0) intype = 1; if (strncmp (input, "vrml97", 6) == 0) intype = 1; if (strncmp (input, "polytol", 7) == 0) intype = 33; if (strncmp (input, "polylimit", 9) == 0) intype = 33; if (strncmp (input, "polyfudge", 9) == 0) intype = 33; if (strncmp (input, "clip", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 34; else intype = 0; // ignore clip command if not current frame } if (strncmp (input, "list", 4) == 0) intype = 35; if (strncmp (input, "polyedge", 8) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 36; else intype = 0; } if (strncmp (input, "frame", 5) == 0) intype = 37; if (strncmp (input, "axislines", 9) == 0) intype = 38; if (strncmp (input, "shell", 5) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 39; else intype = 0; // ignore shell command if not current frame } if (strncmp (input, "nolabels", 8) == 0) intype = 40; if (strncmp (input, "lonepair", 8) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 41; else intype = 0; // ignore lonepair command if not current frame } if (strncmp (input, "labeltext", 9) == 0) intype = 42; if (strncmp (input, "polyvert", 8) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 43; else intype = 0; // ignore polyvert command if not current frame } if (strncmp (input, "background", 10) == 0) intype = 44; if (strncmp (input, "slab", 4) == 0) intype = 45; if (strncmp (input, "mag_trans", 9) == 0) intype = 46; if (strncmp (input, "special", 7) == 0) intype = 47; if (strncmp (input, "noshadow", 8) == 0) intype = 48; if (strncmp (input, "finish", 6) == 0) intype = 49; if (strncmp (input, "arrow", 5) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 50; else intype = 0; // ignore arrow command if not current frame } if (strncmp (input, "dash", 4) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 51; else intype = 0; // ignore bond command if not current frame } if (strncmp (input, "mapcontour", 10) == 0) intype = 52; if (strncmp (input, "mapcontour2d", 12) == 0) intype = 61; if (strncmp (input, "mapread", 7) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 53; else intype = 0; } if (strncmp (input, "mapregion", 9) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 54; else intype = 0; } if (strncmp (input, "mapcalclimits", 13) == 0) intype = 55; if (strncmp (input, "labelscale", 10) == 0) intype = 56; if (strncmp (input, "bestplane", 9) == 0) intype = 57; if (strncmp (input, "average", 7) == 0) intype = 58; if (strncmp (input, "occupancy", 9) == 0) intype = 59; if (strncmp (input, "phaseshift", 10) == 0) intype = 60; if (strncmp (input, "aimsurf", 7) == 0) intype = 62; if (strncmp (input, "voids", 5) == 0) intype = 63; if (strncmp (input, "values", 6) == 0) intype = 64; if (strncmp (input, "mapslice", 8) == 0) { if (tmp_frame_no == drvui->frame_no) intype = 65; else intype = 0; } if (strncmp (input, "qvector", 7) == 0) intype = 66; if (strncmp (input, "maplegend", 9) == 0) intype = 67; if (strncmp (input, "x3d", 3) == 0) intype = 68; switch (intype) { case 0: break; case 1: break; // ignore title except for listing case 2: // cell command for (i = 3; i <= 5; ++i) drvui->lat_con[i] = 0.0f; sscanf (input, "%s %f %f %f %f %f %f", string, &drvui->lat_con[0] , &drvui->lat_con[1], &drvui->lat_con[2], &drvui->lat_con[3], &drvui->lat_con[4] , &drvui->lat_con[5]); break; case 3: symop (input); /* process space group information */ break; case 4: /* ellipsoids command */ drvui->do_ellipsoids = 1; (void) sscanf (input, "%s %f", string, &drvui->Ellipsoid_Prob); if (drvui->Ellipsoid_Prob > 1) drvui->Ellipsoid_Prob *= 0.01f; /* Probability to fraction */ break; case 5: // read vectors for lookat command sscanf (input, "%s %f %f %f %f %f %f", string, &drvui->lookat_v1[0], &drvui->lookat_v1[1], &drvui->lookat_v1[2], &drvui->lookat_v2[0], &drvui->lookat_v2[1], &drvui->lookat_v2[2]); Options = Options | L_OPT; break; case 6: /* atom command */ char t_atom[5]; get_label (input, &t_atom[0], &t_atom[1], &t_atom[2], &t_atom[3], 1); t_atom[4] = 0; strcpy (drvui->atoms[natom].atom_l, t_atom); (void) sscanf (input, "%d %s %s %s", &drvui->atoms[natom].atom_n, atom_pos[0], atom_pos[1], atom_pos[2]); drvui->atoms[natom].sv_atom_n = drvui->atoms[natom].atom_n; for (i = 0; i < 3; i++) drvui->atoms[natom].atom_xyz[i] = convert_pos (atom_pos[i]); drvui->atoms[natom].atom_fn = tmp_frame_no; natom++; check_dynamic_storage (); break; case 7: /* polysz command */ case 39: /* shell command */ case 43: /* polyvert command */ get_label (input, &drvui->polyhedra[drvui->npoly].poly_l[0], &drvui->polyhedra[drvui->npoly].poly_l[1] , &drvui->polyhedra[drvui->npoly].poly_l[2], &drvui->polyhedra[drvui->npoly].poly_l[3], 1); if (intype == 7) { (void) sscanf (input, "%f %39c", &drvui->polyhedra[drvui->npoly].poly_size, string); } else if (intype == 39) { (void) sscanf (input, "%f %f %39c", &drvui->polyhedra[drvui->npoly].poly_min, &drvui->polyhedra[drvui->npoly].poly_size, string); } else if (intype == 43) { get_label (input, &drvui->polyhedra[drvui->npoly].poly_t[0], &drvui->polyhedra[drvui->npoly].poly_t[1] , &drvui->polyhedra[drvui->npoly].poly_t[2], &drvui->polyhedra[drvui->npoly].poly_t[3], 0); (void) sscanf (input, "%f %39c", &drvui->polyhedra[drvui->npoly].poly_size, string); } trim_string (string, 40); if (!strlen (string)) strcpy (string, "White"); strcpy (drvui->polyhedra[drvui->npoly].poly_col, string); if (intype == 7 || intype == 43) drvui->polyhedra[drvui->npoly].poly_min = 0.005f; drvui->polyhedra[drvui->npoly].poly_fn = tmp_frame_no; if (intype == 7 || intype == 39) strcpy (drvui->polyhedra[drvui->npoly].poly_t, ""); drvui->polyhedra[drvui->npoly].poly_rad_edge = 0.0f; drvui->npoly++; check_dynamic_storage (); break; case 8: /* sphere command */ get_label (input, &drvui->spheres[drvui->nsphere].sphere_l[0], &drvui->spheres[drvui->nsphere].sphere_l[1] , &drvui->spheres[drvui->nsphere].sphere_l[2], &drvui->spheres[drvui->nsphere].sphere_l[3], 1); char str[9][40], *pnt; double inpval[9]; i = sscanf (input, "%s %s %s %s %s %s %s %s %s", str[0], str[1], str[2], str[3], str[4], str[5], str[6], str[7], str[8]); for (j = 0; j < i; j++) inpval[j] = strtod (str[j], &pnt); drvui->spheres[drvui->nsphere].sphere_n = -1; if (i == 2 || i == 4 || i == 6) { drvui->spheres[drvui->nsphere].sphere_size = (float) inpval[0]; j = 1; } else if (i == 3 || i == 5 || i == 7) { drvui->spheres[drvui->nsphere].sphere_n = (int) (inpval[0] + 0.01); drvui->spheres[drvui->nsphere].sphere_size = (float) inpval[1]; j = 2; } else { Error_Box ("Improperly formed sphere command."); } strcpy (string, str[j]); for (k = j + 1; k < i; k++) { strcat (string, " "); strcat (string, str[k]); } trim_string (string, 40); if (!strlen (string)) strcpy (string, "White"); strcpy (drvui->spheres[drvui->nsphere].sphere_col, string); drvui->spheres[drvui->nsphere].sphere_fn = tmp_frame_no; drvui->nsphere++; check_dynamic_storage (); break; case 9: /* end or END */ if (!drvui->lat_con[0]) { if (errorbox) { // make sure that the original error message gets a chance to appear int n; for (n = 0; n < 10; n++) Fl::wait (1); } Error_Box ("There is no 'cell' line in your input file."); } label_cell (); if (Quick == 2) { drvui->max_frame = tmp_frame_no; drvui->Old_Xrot = xrot; drvui->Old_Yrot = yrot; drvui->Old_Zrot = zrot; } if (average == 1) drvui->modulated = -1; int frame; for (frame = 1; frame <= drvui->max_frame; frame++) { if (!Quick) { strcpy (input, drvui->Cur_Root); sprintf (input2, ".frm%d", frame); strcat (input, input2); tout = fopen (input, "w"); } for (i = 0; i < natom; i++) { /* shift atom coordinates for origin offset */ if (drvui->atoms[i].atom_fn != frame) continue; drvui->atoms[i].TF_status = -1; // initialize TF type/status for (j = 0; j < 3; j++) drvui->atoms[i].atom_xyz[j] -= drvui->xyzoff[j]; strncpy (t_atom, drvui->atoms[i].atom_l, 4); t_atom[4] = 0; if (!Quick) fprintf (tout, "%s %d\n", t_atom, drvui->atoms[i].sv_atom_n); } if (!Quick) { fclose (tout); } } if (n_el_tmp > 0) { strcpy (input, ""); for (i = 0; i < n_el_tmp; i++) { get_label (el_color_tmp[i].el_color_tmp, &t_name[0], &t_name[1], &t_name[2], &t_name[3], 0); t_name[4] = 0; if (el_color_tmp[i].el_color_tmp[0] == '*') { (void) sscanf (el_color_tmp[i].el_color_tmp, "%s %39c", string, t_color); j = -1; } else { (void) sscanf (el_color_tmp[i].el_color_tmp, "%d %39c", &j, t_color); } trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); for (k = 1; k < drvui->n_ellips; k++) { /* find this atom in ellipsoid list */ if (check_atom_name (t_name, drvui->ellips[k].ellips_l)) { if ((j == -1) || (j == drvui->ellips[k].ellips_n)) { drvui->ellips[k].ell_type += 1000; // >= 1000 means ellipcolor read strcpy (drvui->ellips[k].ellips_col, t_color); /* copy color */ drvui->ellips[k].save_el_number = j; } } } } n_el_tmp = 0; } free (el_color_tmp); if (drvui->natprop > 0) { for (i = 0; i < drvui->natprop; i++) { j = drvui->atprops[i].atprop_n; for (k = 0; k < natom; k++) { /* find this atom in list */ if (check_atom_name (drvui->atprops[i].atprop_l, drvui->atoms[k].atom_l)) { if ((j == -1) || (j == drvui->atoms[k].atom_n)) { drvui->atoms[k].radius = drvui->atprops[i].radius; } } } } } for (i = 1; i < drvui->nsphere; i++) { // remove any auto-generated ellipsoids that for (j = 1; j < drvui->n_ellips; j++) { // interfere with spheres if (drvui->ellips[j].ell_type == 1001) { if (check_atom_name (drvui->spheres[i].sphere_l, drvui->ellips[j].ellips_l)) { if (drvui->spheres[i].sphere_n == -1 || drvui->spheres[i].sphere_n == drvui->ellips[j].save_el_number) { drvui->ellips[j].ell_type = 1; } } } } } if (FourierMapType) drvui->mainWindow->cursor (FL_CURSOR_WAIT); switch (FourierMapType) { case 1: read_grd (FourierFileName, Quick); break; case 2: read_stf (FourierFileName, Quick); break; case 3: read_w2k (FourierFileName, Quick); break; case 4: read_vasp (FourierFileName, Quick); break; case 5: read_flp (FourierFileName, Quick); break; case 6: read_fcf (FourierFileName, Quick); break; case 7: read_dn6 (FourierFileName, Quick); break; case 8: read_m80 (FourierFileName, Quick); break; case 9: read_exc (FourierFileName, Quick); break; case 10: read_m81 (FourierFileName, Quick); break; case 11: read_xsf (FourierFileName, Quick); break; default: break; } if (FourierMapType) drvui->mainWindow->cursor (FL_CURSOR_DEFAULT); for (frame = 1; frame <= drvui->max_frame; frame++) { if (drvui->frames[frame].map_lim_set == 0) { // mapregion line NOT read xMin = Map_Info.xlim[0]; xMax = Map_Info.xlim[1]; yMin = Map_Info.ylim[0]; yMax = Map_Info.ylim[1]; zMin = Map_Info.zlim[0]; zMax = Map_Info.zlim[1]; x4Val = x5Val = x6Val = 0.0f; drvui->frames[frame].map_lim[0]=xMin; drvui->frames[frame].map_lim[3]=xMax; drvui->frames[frame].map_lim[1]=yMin; drvui->frames[frame].map_lim[4]=yMax; drvui->frames[frame].map_lim[2]=zMin; drvui->frames[frame].map_lim[5]=zMax; drvui->frames[frame].map_lim[6]=x4Val; drvui->frames[frame].map_lim[7]=x5Val; drvui->frames[frame].map_lim[8]=x6Val; } if (drvui->frames[frame].slice >0 ) { // calculate 2d plane in cartesian space float p[3]; vnormalize(drvui->frames[frame].mapnorm); drvui->frames[frame].planeeq[0] = (float)drvui->frames[frame].mapnorm[0]; drvui->frames[frame].planeeq[1] = (float)drvui->frames[frame].mapnorm[1]; drvui->frames[frame].planeeq[2] = (float)drvui->frames[frame].mapnorm[2]; make_bmat (drvui->sys, drvui->lat_con, drvui->b_mat, drvui->ginv,drvui->rec_lat_con); Convert_Cryst_Cart(drvui->b_mat, drvui->frames[frame].mapslice, p, origin); drvui->frames[frame].planeeq[3] = -(float) (drvui->frames[frame].mapnorm[0] * p[0] + drvui->frames[frame].mapnorm[1] * p[1] + drvui->frames[frame].mapnorm[2] * p[2]); } } if (drvui->subsys_vol[0] == 1.0f) drvui->subsys_vol[0] = drvui->subsys_ref_volume; return; /* thru with end */ case 10: /* xyzoff command */ (void) sscanf (input, "%s %s %s %s", string, atom_pos[0], atom_pos[1], atom_pos[2]); for (i = 0; i < 3; i++) drvui->xyzoff[i] = convert_pos (atom_pos[i]); drvui->xyzoff_read = 1; break; case 51: /* dash command */ case 11: /* bond command */ if (intype == 51) { k = sscanf (input, "%s %d", string, &j); if (k == 2) /* number of segments if given */ Token_Strip (input, 1); else j = 5; } get_label (input, &drvui->bonds[drvui->nbond].bond_l1[0], &drvui->bonds[drvui->nbond].bond_l1[1] , &drvui->bonds[drvui->nbond].bond_l1[2], &drvui->bonds[drvui->nbond].bond_l1[3], 1); get_label (input, &drvui->bonds[drvui->nbond].bond_l2[0], &drvui->bonds[drvui->nbond].bond_l2[1] , &drvui->bonds[drvui->nbond].bond_l2[2], &drvui->bonds[drvui->nbond].bond_l2[3], 0); (void) sscanf (input, "%f %f %f %39c", &drvui->bonds[drvui->nbond].bond_size, &drvui->bonds[drvui->nbond].bond_min, &drvui->bonds[drvui->nbond].bond_max, string); trim_string (string, 40); if (strlen (string) == 0) strcpy (string, "Grey"); strcpy (drvui->bonds[drvui->nbond].col_bond, string); drvui->bonds[drvui->nbond].bond_fn = tmp_frame_no; if (intype == 11) drvui->bonds[drvui->nbond].bond_style = 0; else drvui->bonds[drvui->nbond].bond_style = j; drvui->nbond++; check_dynamic_storage (); break; case 12: /* box command */ (void) sscanf (input, "%s %f %39c", string, &rad_cell, t_color); trim_string (t_color, 40); strcpy (drvui->col_cell, t_color); if (strlen (drvui->col_cell) == 0) strcpy (drvui->col_cell, "Black"); if (rad_cell == 0.0) { docell = 0; } break; case 13: /* edges command */ (void) sscanf (input, "%s %f %39c", string, &drvui->rad_edge, t_color); trim_string (t_color, 40); strcpy (drvui->col_edge, t_color); if (drvui->rad_edge > 0.005) edges = 2; if (strlen (drvui->col_edge) == 0) strcpy (drvui->col_edge, "Black"); break; case 14: /* view command */ // if ((Options & V_OPT) == 0) // only if no -v switch (void) sscanf (input, "%s %f %f %f", string, &xrot, &yrot, &zrot); break; case 15: /* plane command */ get_label (input, &drvui->planes[drvui->nplane].plane_l[0], &drvui->planes[drvui->nplane].plane_l[1] , &drvui->planes[drvui->nplane].plane_l[2], &drvui->planes[drvui->nplane].plane_l[3], 1); (void) sscanf (input, "%f %39c", &drvui->planes[drvui->nplane].plane_size, string); trim_string (string, 40); if (!strlen (string)) strcpy (string, "White"); strcpy (drvui->planes[drvui->nplane].plane_col, string); drvui->planes[drvui->nplane].plane_fn = tmp_frame_no; drvui->nplane++; check_dynamic_storage (); break; case 16: /* bij or Bij command */ drvui->ellips[drvui->n_ellips].ell_type = 2; case 17: /* betaij command */ if (intype == 17) drvui->ellips[drvui->n_ellips].ell_type = 0; case 18: /* uij or Uij command */ if (intype == 18) drvui->ellips[drvui->n_ellips].ell_type = 1; get_label (input, &drvui->ellips[drvui->n_ellips].ellips_l[0], &drvui->ellips[drvui->n_ellips].ellips_l[1], &drvui->ellips[drvui->n_ellips].ellips_l[2], &drvui->ellips[drvui->n_ellips].ellips_l[3], 1); drvui->ellips[drvui->n_ellips].ellips_l[4] = 0; (void) sscanf (input, "%d %f %f %f %f %f %f %39c", &drvui->ellips[drvui->n_ellips].ellips_n, &drvui->ellips[drvui->n_ellips].ellips[0], &drvui->ellips[drvui->n_ellips].ellips[1], &drvui->ellips[drvui->n_ellips].ellips[2], &drvui->ellips[drvui->n_ellips].ellips[3], &drvui->ellips[drvui->n_ellips].ellips[4], &drvui->ellips[drvui->n_ellips].ellips[5], string); // read unique coefficients and color drvui->ellips[drvui->n_ellips].save_el_number = drvui->ellips[drvui->n_ellips].ellips_n; trim_string (string, 40); strcpy (drvui->ellips[drvui->n_ellips].ellips_col, string); if (!strlen (drvui->ellips[drvui->n_ellips].ellips_col)) strcpy (drvui->ellips[drvui->n_ellips].ellips_col, "Gray80"); drvui->n_ellips++; check_dynamic_storage (); break; case 19: /* bounds command */ // if ((Options & B_OPT) == 0) { // only do this if no -b switch (void) sscanf (input, "%s %f %f %f", string, &boxlim[0], &boxlim[1], &boxlim[2]); boxflag = 1; // } break; case 20: /* pack command */ // if ((Options & P_OPT) == 0) { // only if no -p switch (void) sscanf (input, "%s %f %f %f %f %f %f", string, &drvui->frames[tmp_frame_no].cryst_lim[0], &drvui->frames[tmp_frame_no].cryst_lim[3], &drvui->frames[tmp_frame_no].cryst_lim[1], &drvui->frames[tmp_frame_no].cryst_lim[4], &drvui->frames[tmp_frame_no].cryst_lim[2], &drvui->frames[tmp_frame_no].cryst_lim[5]); packflag = 1; // } break; case 21: /* magnification command */ // if ((Options & M_OPT) == 0) // only if no -m switch (void) sscanf (input, "%s %f", string, &Magnification); break; case 22: /* origin command */ // if ((Options & O_OPT) == 0) { // only if no -o switch (void) sscanf (input, "%s %f %f %f", string, &origin[0], &origin[1], &origin[2]); // } break; case 23: /* ellipcolor command */ Token_Strip (input, 1); strcpy (el_color_tmp[n_el_tmp++].el_color_tmp, input); break; case 24: /* inline command */ in_line = 1; case 25: /* import command */ char filetype[10]; done = 0; if (!Quick) fprintf (drvui->flout, "* %s\n======================= Start of import/inline commands\n", input2); // echo to listing file intype = 0; Token_Strip (input, 1); /* strip command */ sscanf (input, "%s", filetype); Token_Strip (input, 1); /* strip filetype */ trim_string (input, 256); /* and remove trailing blanks */ if (strncmp (filetype, "gsas", 4) == 0) { import_gsas (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "pcr", 3) == 0) { import_pcr (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "cif", 3) == 0) { int ii, jj; ii = strlen (input) - 1; if (isdigit (input[ii])) { // if number at end for (jj = ii; jj > ii - 6; jj--) { if (isspace (input[jj])) { // separate number input[jj] = '\0'; Block_CIF = atoi (&input[jj + 1]); break; } if (isalpha (input[jj])) break; // unless it is attached to filename } } else { Block_CIF = 0; } import_cif (input, in_line, Quick, &Block_CIF, tmp_frame_no); done = 1; } if (strncmp (filetype, "schakal", 7) == 0) { import_schakal (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "shakal", 6) == 0) { import_schakal (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "shelx", 5) == 0) { import_shelx (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "fdat", 4) == 0) { import_fdat (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "csd", 3) == 0) { import_fdat (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "ccdf", 4) == 0) { import_fdat (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "wien2k", 6) == 0) { import_wien (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "discus", 6) == 0) { import_discus (input, in_line, Quick, tmp_frame_no); done = 1; } if (strncmp (filetype, "exciting", 8) == 0 || strncmp (filetype, "elk", 3) == 0) { import_exc (input, in_line, Quick, tmp_frame_no); done = 1; } if (!done) { char string[256]; sprintf (string, "Import/inline source type '%s' not recognized.", input); Error_Box (string); free (el_color_tmp); return; } if (!Quick) fprintf (drvui->flout, "======================= End of import/inline commands\n"); break; case 26: /* orthographic */ M_cameras = 0; break; case 27:{ /* unit cell direction vectors */ float v[3]; Display_axes = 1; offset[0] = offset[1] = offset[2] = 0.0f; i = sscanf (input, "%s %f %f %f", string, &v[0], &v[1], &v[2]); if (i == 4) for (i = 0; i < 3; i++) offset[i] = v[i]; } break; case 28: /* phong */ (void) sscanf (input, "%s %f %f", string, &drvui->Phong_Value, &drvui->Phong_Size); break; case 29: /* molcomp */ (void) sscanf (input, "%s %f", string, &drvui->mol_d); domolcomp = 1; break; case 30: /* cutout */ drvui->El_Cutout = 1; (void) sscanf (input, "%s %39c", string, t_color); trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->Cutout_color, t_color); break; case 31: /* depthcue - thickness of edges scaled by Z coordinate */ (void) sscanf (input, "%s %f", string, &DepthCue); break; case 32: /* vrml1 - turn on VRML1 output */ Vrml2 = 0; break; case 33: /* polylimit (formerly polyfudge) */ (void) sscanf (input, "%s %f", string, &drvui->polylimit); if (!Quick) fprintf (drvui->flout, "Tolerance factor for non-planarity of polyhedra faces set to %f. This option should be used with care\n", drvui->polylimit); break; case 34: /* clip command */ (void) sscanf (input, "%s %f %f %f %f %f %f", string, &drvui->frames[tmp_frame_no].clip_lim[0], &drvui->frames[tmp_frame_no].clip_lim[3], &drvui->frames[tmp_frame_no].clip_lim[1], &drvui->frames[tmp_frame_no].clip_lim[4], &drvui->frames[tmp_frame_no].clip_lim[2], &drvui->frames[tmp_frame_no].clip_lim[5]); clipflag = 1; break; case 35: /* list - limit for printed distance table */ (void) sscanf (input, "%s %f", string, &printdist); if (!Quick) fprintf (drvui->flout, "Interatomic distances up to %6.3f input units will be tabulated in the logfile\n", printdist); break; case 36: /* polyedge - enables individual coloring of polyhedral edges */ get_label (input, &t_name[0], &t_name[1], &t_name[2], &t_name[3], 1); (void) sscanf (input, "%f %39c", &t_rad, t_color); t_name[4] = 0; trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); for (i = 1; i < drvui->npoly; i++) { /* find this atom in poly list */ if ((t_name[0] == drvui->polyhedra[i].poly_l[0]) && (t_name[1] == drvui->polyhedra[i].poly_l[1]) && (t_name[2] == drvui->polyhedra[i].poly_l[2]) && (t_name[3] == drvui->polyhedra[i].poly_l[3])) { edges = 1; drvui->polyhedra[i].poly_rad_edge = t_rad; strcpy (drvui->polyhedra[i].poly_col_edge, t_color); } } trim_string (t_name, 4); strcpy (drvui->polyedges[drvui->nedges].name, t_name); strcpy (drvui->polyedges[drvui->nedges].color, t_color); drvui->polyedges[drvui->nedges].radius = t_rad; drvui->nedges++; check_dynamic_storage (); break; case 37: /* frame command */ /* if the current frame inherited a clip flag, default clip limit to pack range */ if (clipflag == 1 && drvui->frames[tmp_frame_no].clip_lim[0] == drvui->frames[tmp_frame_no].clip_lim[3]) { for (i = 0; i < 6; i++) drvui->frames[tmp_frame_no].clip_lim[i] = drvui->frames[tmp_frame_no].cryst_lim[i]; } tmp_frame_no++; i = drvui->max_frame; drvui->max_frame = tmp_frame_no; check_dynamic_storage (); drvui->max_frame = i; break; case 38: /* axislines */ (void) sscanf (input, "%s %f %39c", string, &drvui->Ellipaxis_width, t_color); trim_string (t_color, 40); strcpy (drvui->Ellipaxis_color, t_color); if (strlen (drvui->Ellipaxis_color) == 0) strcpy (drvui->Ellipaxis_color, "Gray20"); break; case 40: /* nolabels command */ Labels = 0; /* set value false */ break; case 41: /* lonepair command */ get_label (input, &drvui->cones[drvui->ncone].cone_l1[0], &drvui->cones[drvui->ncone].cone_l1[1] , &drvui->cones[drvui->ncone].cone_l1[2], &drvui->cones[drvui->ncone].cone_l1[3], 1); (void) sscanf (input, "%d %f %f %f %39c", &drvui->cones[drvui->ncone].numlonepairs, &drvui->cones[drvui->ncone].cone_height, &drvui->cones[drvui->ncone].cone_min, &drvui->cones[drvui->ncone].cone_max, t_color); trim_string (t_color, 40); strcpy (drvui->cones[drvui->ncone].col_cone, t_color); if (strlen (t_color) == 0) strcpy (drvui->cones[drvui->ncone].col_cone, "Grey"); drvui->cones[drvui->ncone].cone_fn = tmp_frame_no; drvui->ncone++; check_dynamic_storage (); break; case 42: /* labeltext command */ memset (drvui->labels[drvui->nlabel].label_label, 0, 64); Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %63c", &(drvui->labels[drvui->nlabel].label_x[0]), &(drvui->labels[drvui->nlabel].label_x[1]), &(drvui->labels[drvui->nlabel].label_x[2]), drvui->labels[drvui->nlabel].label_label); trim_string (drvui->labels[drvui->nlabel].label_label, 64); drvui->labels[drvui->nlabel].label_fn = tmp_frame_no; intype = 0; if (!strcmp (drvui->labels[drvui->nlabel].label_label, "a") && curframe != 1) break; if (!strcmp (drvui->labels[drvui->nlabel].label_label, "b") && curframe != 1) break; if (!strcmp (drvui->labels[drvui->nlabel].label_label, "c") && curframe != 1) break; if (!strcmp (drvui->labels[drvui->nlabel].label_label, "o") && curframe != 1) break; intype = 42; drvui->nlabel++; check_dynamic_storage (); break; case 44: // background (color) command Token_Strip (input, 1); strncpy (drvui->col_bg, input, 30); trim_string (drvui->col_bg, 40); if (strlen (drvui->col_bg) < 2) strcpy (drvui->col_bg, "White"); strcpy (input, drvui->col_bg); Transform_VRML_Color (input); sscanf (input, "%f %f %f", &drvui->glback[0], &drvui->glback[1], &drvui->glback[2]); break; case 45: (void) sscanf (input, "%*s %f %f %f %f %f %f %f %f %f %f %f %f %d", &drvui->slab_con[0], &drvui->slab_con[1], &drvui->slab_con[2], &drvui->slab_con[3], &drvui->slab_con[4], &drvui->slab_con[5], &drvui->slab_off[0], &drvui->slab_off[1], &drvui->slab_off[2], &drvui->slab_rot[0], &drvui->slab_rot[1], &drvui->slab_rot[2], &slabmode); break; case 46: // mag_trans command Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %f %f %f %f %f %f", &drvui->mag_matrix[0][0], &drvui->mag_matrix[0][1], &drvui->mag_matrix[0][2], &drvui->mag_matrix[1][0], &drvui->mag_matrix[1][1], &drvui->mag_matrix[1][2], &drvui->mag_matrix[2][0], &drvui->mag_matrix[2][1], &drvui->mag_matrix[2][2]); break; case 47: // special command if (!Quick) break; (void) sscanf (input, "%*7c %d %d", &Omit->omit1[Omit->nomits], &Omit->omit2[Omit->nomits]); Omit->nomits++; break; case 48: // noshadow command drvui->noshadow = 1; break; case 49: // finish command (void) sscanf (input, "%*6c %f %f %f %f", &drvui->ambient, &drvui->diffuse, &drvui->specular, &drvui->roughness); break; case 50: // arrow command Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %f %f %f %f %f %39c", &drvui->arrows[drvui->nmag].mag_xp[0], &drvui->arrows[drvui->nmag].mag_xp[1], &drvui->arrows[drvui->nmag].mag_xp[2], &drvui->arrows[drvui->nmag].mag_xc[0], &drvui->arrows[drvui->nmag].mag_xc[1], &drvui->arrows[drvui->nmag].mag_xc[2], &drvui->arrows[drvui->nmag].arrow_length, &drvui->arrows[drvui->nmag].arrow_diam, t_color); trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->arrows[drvui->nmag].col_arrow, t_color); drvui->arrows[drvui->nmag].arrow_fn = tmp_frame_no; drvui->nmag++; check_dynamic_storage (); break; case 52: /* mapcontour command */ { drvui->numOfFourierContours++; check_dynamic_storage (); Token_Strip (input, 1); (void) sscanf (input, "%f %s %69c", &drvui->fourier[drvui->numOfFourierContours]. FourierContourLevel, string, t_color); trim_string (t_color, 70); if (!strlen (t_color)) strcpy (t_color, "White"); char *amp = strchr(t_color,'&'); if (amp) { *amp='\0'; amp++; strcpy(drvui->fourier[drvui->numOfFourierContours].FourierBackColor,amp); } strcpy (drvui->fourier[drvui->numOfFourierContours].FourierContourColor, t_color); if (strncmp (string, "mesh", 4) == 0) drvui->fourier[drvui->numOfFourierContours].FourierContourSolid = 0; else drvui->fourier[drvui->numOfFourierContours].FourierContourSolid = 1; } break; case 53: /* mapread command */ char string2[20], res[20]; if (!Quick) break; Token_Strip (input, 1); i = sscanf(input, "%s %s %s %s", string, filename, string2, res); strcpy (FourierFileName, filename); if (i < 4) Map_Info.res = 4; /* No resolution specified - set 0.25 A */ else sscanf(res, "%d", &Map_Info.res); if (Map_Info.res <= 0) Map_Info.res = 1; if (i < 3) strcpy(string2, "Fo"); /* Map type not specified - default to Fo */ if (strncmp (string, "grd", 3) == 0) { FourierMapType = 1; } else if (strncmp (string, "stf", 3) == 0) { FourierMapType = 2; } else if (strncmp (string, "w2k", 3) == 0) { FourierMapType = 3; } else if (strncmp (string, "vsp", 3) == 0) { FourierMapType = 4; } else if (strncmp (string, "flp", 3) == 0) { FourierMapType = 5; } else if (strncmp (string, "fcf", 3) == 0) { FourierMapType = 6; Map_Info.map_type = 0; if (!strcmp (string2, "Fc")) Map_Info.map_type = 1; else if (!strcmp (string2, "Fo-Fc")) Map_Info.map_type = 2; else if (!strcmp (string2, "2Fo-Fc")) Map_Info.map_type = 3; else if (!strcmp (string2, "Fo2")) Map_Info.map_type = 4; } else if (strncmp (string, "dn6", 3) == 0) { FourierMapType = 7; } else if (strncmp (string, "m80", 3) == 0) { FourierMapType = 8; Map_Info.map_type = 0; if (!strcmp (string2, "Fc")) Map_Info.map_type = 1; else if (!strcmp (string2, "Fo-Fc")) Map_Info.map_type = 2; else if (!strcmp (string2, "2Fo-Fc")) Map_Info.map_type = 3; else if (!strcmp (string2, "Fo2")) Map_Info.map_type = 4; } else if (strncmp (string, "m81", 3) == 0) { FourierMapType = 10; Map_Info.map_type = 0; if (!strcmp (string2, "Fc")) Map_Info.map_type = 1; else if (!strcmp (string2, "Fo-Fc")) Map_Info.map_type = 2; else if (!strcmp (string2, "2Fo-Fc")) Map_Info.map_type = 3; else if (!strcmp (string2, "Fo2")) Map_Info.map_type = 4; } else if (strncmp (string, "exc", 3) == 0) { FourierMapType = 9; } else if (strncmp (string, "xsf", 3) == 0) { FourierMapType = 11; } else { Error_Box ("mapread command does not specify a legal file type."); } break; case 54: /* mapregion command */ Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %f %f %f %f %f %f", &xMin, &xMax, &yMin, &yMax, &zMin, &zMax, &x4Val, &x5Val, &x6Val); drvui->frames[tmp_frame_no].map_lim_set= 1; drvui->frames[tmp_frame_no].map_lim[0]=xMin; drvui->frames[tmp_frame_no].map_lim[3]=xMax; drvui->frames[tmp_frame_no].map_lim[1]=yMin; drvui->frames[tmp_frame_no].map_lim[4]=yMax; drvui->frames[tmp_frame_no].map_lim[2]=zMin; drvui->frames[tmp_frame_no].map_lim[5]=zMax; drvui->frames[tmp_frame_no].map_lim[6]=x4Val; drvui->frames[tmp_frame_no].map_lim[7]=x5Val; drvui->frames[tmp_frame_no].map_lim[8]=x6Val; i = 0; if (fabs (xMax - xMin) < 0.001f) i++; if (fabs (yMax - yMin) < 0.001f) i++; if (fabs (zMax - zMin) < 0.001f) i++; if (i == 1) drvui->Fourier2d = 1; break; case 55: /* mapcalclimits command */ Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %f %f %f", &Map_Info.xlim[0], &Map_Info.xlim[1], &Map_Info.ylim[0], &Map_Info.ylim[1], &Map_Info.zlim[0], &Map_Info.zlim[1]); break; case 56: /* labelscale command */ Token_Strip (input, 1); (void) sscanf (input, "%f", &drvui->label_scale); break; case 57: /* bestplane command */ char bplane[15][5]; sscanf (input, "%*s %d", &drvui->bplanes[drvui->nbplane].nbatoms); if (drvui->bplanes[drvui->nbplane].nbatoms > 15) { Error_Box ("Cannot handle more than 15 atoms in a best plane."); if (el_color_tmp) free (el_color_tmp); return; } Token_Strip (input, 2); for (i = 0; i < drvui->bplanes[drvui->nbplane].nbatoms; i++) { sscanf (input, "%s", bplane[i]); Token_Strip (input, 1); } memset (drvui->bplanes[drvui->nbplane].bplane_col, 0, 40); sscanf (input, "%f %f %39c", &drvui->bplanes[drvui->nbplane].bplane_d1, &drvui->bplanes[drvui->nbplane].bplane_d2, t_color); trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->bplanes[drvui->nbplane].bplane_col, t_color); for (i = 0; i < drvui->bplanes[drvui->nbplane].nbatoms; i++) { memset (drvui->bplanes[drvui->nbplane].bplane_t[i], 0, 4); strcpy (drvui->bplanes[drvui->nbplane].bplane_t[i], bplane[i]); char *p = strstr (bplane[i], "*"); if (p != NULL) { *p = '\0'; drvui->bplanes[drvui->nbplane].bplane_n[i] = -1; } else { for (j = 1; j < 4; j++) if (bplane[i][j] <= '9') { char *q = drvui->bplanes[drvui->nbplane].bplane_t[i] + j; drvui->bplanes[drvui->nbplane].bplane_n[i] = strtol (q, NULL, 10); for (k = j; k < 4; k++) drvui->bplanes[drvui->nbplane].bplane_t[i][k] = ' '; break; } } } drvui->nbplane++; check_dynamic_storage (); break; case 58: average = 1; break; case 59: Token_Strip (input, 1); memset (modl, 0, 4); sscanf (input, "%s %d %f %f", modl, &modnum, &avg_occ, &min_occ); if (modl[1] == '\0') modl[1] = modl[2] = modl[3] = ' '; if (modl[2] == '\0') modl[2] = modl[3] = ' '; if (modl[3] == 0) modl[3] = ' '; modl[4] = '\0'; for (j = 0; j < natom; j++) { if (check_atom_name (modl, drvui->atoms[j].atom_l) && modnum == drvui->atoms[j].atom_n) { drvui->atoms[j].occupancy = avg_occ; drvui->atoms[j].min_occ = min_occ; break; } } break; case 60: sscanf (input, "%*s %f %f %f", &drvui->phaseshift[0], &drvui->phaseshift[1], &drvui->phaseshift[2]); for (j = 0; j < 3; j++) drvui->phaseshift[j] = (float) fmod (drvui->phaseshift[j], 1.); break; case 61: /* mapcontour2d command */ drvui->numOfFourierContours++; check_dynamic_storage (); Token_Strip (input, 1); (void) sscanf (input, "%f %f %f %39c", &drvui->fourier[drvui->numOfFourierContours]. FourierContourLevel, &drvui->fourier[drvui->numOfFourierContours]. FourierContourStep, &drvui->fourier[drvui->numOfFourierContours].FourierContourTop, t_color); trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->fourier[drvui->numOfFourierContours].FourierContourColor, t_color); break; case 62: memset (modl, 0, 4); sscanf (input, "%*s %s %d %s %s %39c", modl, &modnum, filename, string, t_color); if (modl[1] == '\0') modl[1] = modl[2] = modl[3] = ' '; if (modl[2] == '\0') modl[2] = modl[3] = ' '; if (modl[3] == 0) modl[3] = ' '; modl[4] = '\0'; if (drvui->nsurf == MAX_SURF) { if (!Quick) fprintf (drvui->flout, "Maximum number of surfaces exceeded, skipping\n"); break; } strcpy (drvui->surfatom[drvui->nsurf], modl); drvui->surfnum[drvui->nsurf] = modnum; if (!strncmp (string, "mesh", 4)) { drvui->surftype[drvui->nsurf] = 0; } else if (!strncmp (string, "solid", 5)) { drvui->surftype[drvui->nsurf] = 1; } else drvui->surftype[drvui->nsurf] = 2; trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->surfcolor[drvui->nsurf], t_color); strcpy (drvui->surffile[drvui->nsurf], filename); read_aim (filename, Quick); drvui->nsurf++; break; case 63: /* voids command */ sscanf (input, "%*s %d %f %d %d %d %39c", &j, &drvui->probesize, &drvui->voidgrid[0], &drvui->voidgrid[1], &drvui->voidgrid[2], t_color); trim_string (t_color, 40); if (!strlen (t_color)) strcpy (t_color, "White"); strcpy (drvui->voidcolor, t_color); if (drvui->voidflag >= 0) { drvui->voidflag = j; if (j == 1) { drvui->voidmap = (char ***) zalloc (drvui->voidgrid[0] * sizeof (*drvui->voidmap)); for (j = 0; j < drvui->voidgrid[0]; j++) { drvui->voidmap[j] = (char **) zalloc (drvui->voidgrid[1] * sizeof (*drvui->voidmap[j])); for (k = 0; k < drvui->voidgrid[1]; k++) drvui->voidmap[j][k] = (char *) zalloc (drvui->voidgrid[2] * sizeof (*drvui->voidmap[j][k])); } } } break; case 64: /* values command */ get_label (input, &drvui->atprops[drvui->natprop].atprop_l[0], &drvui->atprops[drvui->natprop].atprop_l[1], &drvui->atprops[drvui->natprop].atprop_l[2], &drvui->atprops[drvui->natprop].atprop_l[3], 1); i = sscanf (input, "%s %s", str[0], str[1]); if (atoi (str[0]) == 0) drvui->atprops[drvui->natprop].atprop_n = -1; else drvui->atprops[drvui->natprop].atprop_n = atoi(str[0]); drvui->atprops[drvui->natprop].radius = (float)atof (str[1]); drvui->atprops[drvui->natprop].atprop_fn = tmp_frame_no; drvui->natprop++; check_dynamic_storage (); break; case 65: /* mapslice command */ Token_Strip (input,1); j = sscanf (input,"%f %f %f %f %f %f %d",&drvui->frames[tmp_frame_no].mapslice[0], &drvui->frames[tmp_frame_no].mapslice[1],&drvui->frames[tmp_frame_no].mapslice[2], &drvui->frames[tmp_frame_no].mapnorm[0],&drvui->frames[tmp_frame_no].mapnorm[1], &drvui->frames[tmp_frame_no].mapnorm[2],&drvui->frames[tmp_frame_no].slice); if (j <7) drvui->frames[tmp_frame_no].slice = 1; break; case 66: /* qvector command */ Token_Strip (input,1); j = drvui->no_cell_vec; sscanf (input,"%f %f %f", &drvui->cell_vec[j][0], &drvui->cell_vec[j][1], &drvui->cell_vec[j][2]); drvui->no_cell_vec++; drvui->modulated++; break; case 67: ShowMapLegend = 1; break; case 68: Vrml2 = 1; X3D = 1; break; default: if (!Quick) fprintf (drvui->flout, "********** Next line does not start with a recognizable keyword - ignored\n"); break; } if (!Quick && intype) fprintf (drvui->flout, "* %s\n", input2); // echo to listing file } if (drvui->n_ellips > 1) drvui->do_ellipsoids = 1; if (packflag != 0) { boxlim[0] = boxlim[1] = boxlim[2] = 500.0f; } } /* end of read_inp */ /* ************************************************************** */ /* ************************************************************** */ void set_tf_status (void) { // set the TF_status flags for the atoms in the list int i, j; for (i = 0; i < natom; i++) { if (drvui->atoms[i].atom_fn != drvui->frame_no) continue; drvui->atoms[i].TF_status = -1; for (j = 1; j < drvui->n_ellips; j++) { if (check_atom_name (drvui->atoms[i].atom_l, drvui->ellips[j].ellips_l)) { if (drvui->ellips[j].ellips_n == -1 || drvui->ellips[j].ellips_n == drvui->atoms[i].sv_atom_n) { if (drvui->ellips[j].ell_type > 1000) { drvui->atoms[i].TF_status = 1; j = drvui->n_ellips; break; } else { if (drvui->ellips[j].ell_type > 0) { drvui->atoms[i].TF_status = 0; j = drvui->n_ellips; break; } } } } } j = drvui->atoms[i].TF_status; } } /* ************************************************************** */ /* ************************************************************** */ void skip_blocks (int i, FILE * in) { // routine to skip data blocks in a CIF char string[256]; int j; memset (string, 0, 255); for (j = 0; j <= i; j++) { while (strncmp (string, "data_", 5) != 0) { if (!fgets (string, 255, in)) { /* search for data_ keyword */ Error_Box ("Error skipping data blocks in CIF Import File, Run aborted."); (void) fclose (in); return; } } memset (string, 0, 255); } } /* ************************************************************** */ /* ************************************************************** */ void Token_Strip (char string[], int no) /* string[] - input output string */ /* no - number of tokens to strip */ /* routine to strip tokens from the leading part of a string */ { int i, j; int l = strlen(string); for (i = 0, j = 0; i < no; i++) { /* loop through tokens to be removed */ while (j < l-1 && string[j++] != ' ') string[j - 1] = ' '; /* characters to space */ while (j < l && string[j] == ' ') j++; /* skip all spaces */ } Blank_Strip (string); /* move stuff to left */ } /* ************************************************************** */ /* ************************************************************** */ void Transform_POV_Color (char *color) { // Transform a POV color is specified in the form f1 f2 f2 {filter f} format, // where {filter} is optional. If a color name is specified, return with no // action. float red, green, blue, filter; char working[120], string[20]; char *p; if (!strtod (color, &p) && p == color) return; /* we have the color name form */ strcpy (working, color); /* make a working copy */ (void) sscanf (working, "%f %f %f", &red, &green, &blue); if ((p = strstr (working, "filter"))) { /* if "filter" given, return rgbf<...> form */ (void) sscanf (p, "%s %f", string, &filter); sprintf (working, "rgbf <%.4f,%.4f,%.4f,%.4f>", red, green, blue, filter); } else { /* return rgb <...> form */ sprintf (working, "rgb <%.4f,%.4f,%.4f>", red, green, blue); } strcpy (color, working); /* reformatted color to caller */ } /* ************************************************************** */ /* ************************************************************** */ void Transform_VRML_Color (char *input) { char *transp_start; char transp[20]; float fval; int i; char *a, b[30], line[81]; char thecolor[50]; char keyword[80]; float thered, thegreen, theblue; char POV_incpath[255] = "\0"; FILE *colinc; /* VRML routine to transform VRML (and openGL) colors into RGB triples derived from 'colors.inc' of POV If the color information is "float1 float2 float3", then extract the rgb values from the input. LWF 9/30/05 */ i = strlen (input); if (i == 0) return; if (input[i - 1] < ' ') input[i - 1] = 0; // get rid of any ^J character transp[0] = '\0'; transp_start = strstr (input, "filter"); if (transp_start) { fval = (float) atof (transp_start + 6); sprintf (transp, " transparency %5.2f", fval / 2.); } if (strtod (input, &a) || a != input) { // rgb form of color sscanf (input, "%f %f %f", &thered, &thegreen, &theblue); sprintf (input, "%.6f %.6f %.6f", thered, thegreen, theblue); strcat (input, transp); return; } if (!strncmp (input, "Black", 5)) { strncpy (input, "0 0 0\0", 6); strcat (input, transp); return; } if (!strncmp (input, "Brass", 5)) { strncpy (input, ".71 .65 .26\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Bronze2", 7)) { strncpy (input, ".65 .49 .24\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Bronze", 6)) { strncpy (input, ".55 .47 .14\0", 12); strcat (input, transp); return; } if (!strncmp (input, "BlueViolet", 10)) { strncpy (input, ".62352 .372549 .623529\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Blue", 3)) { strncpy (input, "0 0 1\0", 6); strcat (input, transp); return; } if (!strncmp (input, "Brown", 5)) { strncpy (input, ".647059 .164706 .164706\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Copper", 6)) { strncpy (input, ".72 .45 .20\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Cyan", 3)) { strncpy (input, "0 1 1\0", 6); strcat (input, transp); return; } if (!strncmp (input, "DimGray", 7)) { strncpy (input, ".329412 .329412 .329412\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DimGrey", 7)) { strncpy (input, ".329412 .329412 .329412\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Aquamarine", 10)) { strncpy (input, ".439216 .858824 .576471\0", 24); strcat (input, transp); return; } if (!strncmp (input, "CadetBlue", 9)) { strncpy (input, ".372549 .623529 .623529\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Coral", 5)) { strncpy (input, "1.0 .498039 .0\0", 24); strcat (input, transp); return; } if (!strncmp (input, "CornflowerBlue", 14)) { strncpy (input, ".258824 .258824 .435294\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkGreen", 9)) { strncpy (input, ".184314 .309804 .184314\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkOliveGreen", 14)) { strncpy (input, ".309804 .309804 .184314\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkOrchid", 10)) { strncpy (input, ".6 .196078 .8\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkSlateBlue", 13)) { strncpy (input, ".119608 .137255 .556863\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkSlateGray", 13)) { strncpy (input, ".184314 .309804 .309804\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkSlateGrey", 13)) { strncpy (input, ".184314 .309804 .309804\0", 24); strcat (input, transp); return; } if (!strncmp (input, "DarkTurquoise", 13)) { strncpy (input, ".439216 .576471 .858824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Firebrick", 9)) { strncpy (input, ".556863 .137255 .137255\0", 24); strcat (input, transp); return; } if (!strncmp (input, "ForestGreen", 11)) { strncpy (input, ".137255 .556863 .137255\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Goldenrod", 9)) { strncpy (input, ".858824 .858824 .439216\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Gold", 4)) { strncpy (input, ".8 .498039 .196078\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Gray05", 6)) { strncpy (input, ".05 .05 .05\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray10", 6)) { strncpy (input, ".10 .10 .10\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray15", 6)) { strncpy (input, ".15 .15 .15\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray20", 6)) { strncpy (input, ".20 .20 .20\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray25", 6)) { strncpy (input, ".25 .25 .25\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray30", 6)) { strncpy (input, ".30 .30 .30\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray35", 6)) { strncpy (input, ".35 .35 .35\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray40", 6)) { strncpy (input, ".40 .40 .40\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray45", 6)) { strncpy (input, ".45 .45 .45\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray50", 6)) { strncpy (input, ".50 .50 .50\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray55", 6)) { strncpy (input, ".55 .55 .55\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray60", 6)) { strncpy (input, ".60 .60 .60\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray65", 6)) { strncpy (input, ".65 .65 .65\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray70", 6)) { strncpy (input, ".70 .70 .70\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray75", 6)) { strncpy (input, ".75 .75 .75\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray80", 6)) { strncpy (input, ".80 .80 .80\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray85", 6)) { strncpy (input, ".85 .85 .85\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray90", 6)) { strncpy (input, ".90 .90 .90\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray95", 6)) { strncpy (input, ".95 .95 .95\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Gray", 4)) { strncpy (input, ".752941 .752941 .752941\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Grey", 4)) { strncpy (input, ".752941 .752941 .752941\0", 24); strcat (input, transp); return; } if (!strncmp (input, "GreenYellow", 11)) { strncpy (input, ".576471 .858824 .439216\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Green", 5)) { strncpy (input, "0 1 0\0", 6); strcat (input, transp); return; } if (!strncmp (input, "IndianRed", 9)) { strncpy (input, ".309804 .184314 .184314\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Khaki", 5)) { strncpy (input, ".623529 .623529 .372549\0", 24); strcat (input, transp); return; } if (!strncmp (input, "LightBlue", 9)) { strncpy (input, ".74902 .847059 .847059\0", 24); strcat (input, transp); return; } if (!strncmp (input, "LightGray", 9)) { strncpy (input, ".658824 .658824 .658824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "LightGrey", 9)) { strncpy (input, ".658824 .658824 .658824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Light_Purple", 12)) { strncpy (input, ".87 .58 .98\0", 12); strcat (input, transp); return; } if (!strncmp (input, "LightSteelBlue", 14)) { strncpy (input, ".560784 .560784 .737255\0", 24); strcat (input, transp); return; } if (!strncmp (input, "LimeGreen", 9)) { strncpy (input, ".196078 .8 .196078\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Magenta", 7)) { strncpy (input, "1 0 1\0", 6); strcat (input, transp); return; } if (!strncmp (input, "Maroon", 6)) { strncpy (input, ".556863 .137255 .419608\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumAquamarine", 16)) { strncpy (input, ".196078 .8 .6\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumBlue", 10)) { strncpy (input, ".196078 .196078 .8\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumForestGreen", 17)) { strncpy (input, ".419608 .556863 .137255\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumGoldenrod", 15)) { strncpy (input, ".917647 .917647 .678431\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumOrchid", 12)) { strncpy (input, ".576471 .439216 .858824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumSeaGreen", 14)) { strncpy (input, ".258824 .435294 .258824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumSlateBlue", 15)) { strncpy (input, ".498039 0. 1.0\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumSpringGreen", 17)) { strncpy (input, ".498039 1.0 0\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumTurquoise", 15)) { strncpy (input, ".439216 .858824 .858824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MediumVioletRed", 15)) { strncpy (input, ".858824 .439216 .576471\0", 24); strcat (input, transp); return; } if (!strncmp (input, "MidnightBlue", 12)) { strncpy (input, ".184314 .184314 .309804\0", 24); strcat (input, transp); return; } if (!strncmp (input, "NavyBlue", 8)) { strncpy (input, ".137255 .137255 .556863\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Navy", 4)) { strncpy (input, ".137255 .137255 .556863\0", 24); strcat (input, transp); return; } if (!strncmp (input, "OrangeRed", 9)) { strncpy (input, "1.0 .498039 0.0\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Orange", 6)) { strncpy (input, "1 .5 .0\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Orchid", 6)) { strncpy (input, ".858824 .439216 .858824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "PaleGreen", 9)) { strncpy (input, ".560784 .737255 .560784\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Pink", 4)) { strncpy (input, ".737255 .560784 .560784\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Plum", 4)) { strncpy (input, ".917647 .678431 .917647\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Red", 3)) { strncpy (input, "1 0 0\0", 6); strcat (input, transp); return; } if (!strncmp (input, "RichBlue", 8)) { strncpy (input, ".35 .35 .67\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Salmon", 6)) { strncpy (input, ".435294 .258824 .258824\0", 24); strcat (input, transp); return; } if (!strncmp (input, "SeaGreen", 8)) { strncpy (input, ".137255 .556863 .419608\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Sienna", 6)) { strncpy (input, ".556863 .419608 .137255\0", 24); strcat (input, transp); return; } if (!strncmp (input, "SkyBlue", 7)) { strncpy (input, ".196078 .6 .8\0", 14); strcat (input, transp); return; } if (!strncmp (input, "SlateBlue", 9)) { strncpy (input, "0 .498039 1\0", 12); strcat (input, transp); return; } if (!strncmp (input, "SpringGreen", 11)) { strncpy (input, "0 1 .498039\0", 12); strcat (input, transp); return; } if (!strncmp (input, "SteelBlue", 9)) { strncpy (input, ".137255 .419608 .556863\0", 24); strcat (input, transp); return; } if (!strncmp (input, "SummerSky", 9)) { strncpy (input, ".22 .69 .87\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Tan", 3)) { strncpy (input, ".858824 .576471 .439216\0", 24); strcat (input, transp); return; } if (!strncmp (input, "Thistle", 7)) { strncpy (input, ".847059 .74902 .847059\0", 23); strcat (input, transp); return; } if (!strncmp (input, "Turquoise", 9)) { strncpy (input, ".678431 .917647 .917647\0", 24); strcat (input, transp); return; } if (!strncmp (input, "VioletRed", 9)) { strncpy (input, ".8 .196078 .6\0", 14); strcat (input, transp); return; } if (!strncmp (input, "Violet", 6)) { strncpy (input, ".309804 .184314 .309804\0", 24); strcat (input, transp); return; } if (!strncmp (input, "VLightGray", 10)) { strncpy (input, ".8 .8 .8\0", 9); strcat (input, transp); return; } if (!strncmp (input, "VLightGrey", 10)) { strncpy (input, ".8 .8 .8\0", 9); strcat (input, transp); return; } if (!strncmp (input, "Wheat", 5)) { strncpy (input, ".847059 .847059 .74902\0", 23); strcat (input, transp); return; } if (!strncmp (input, "Silver", 6)) { strncpy (input, ".90 .91 .98\0", 12); strcat (input, transp); return; } if (!strncmp (input, "BrightGold", 10)) { strncpy (input, ".85 .85 .10\0", 12); strcat (input, transp); return; } if (!strncmp (input, "OldGold", 7)) { strncpy (input, ".81 .71 .23\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Feldspar", 8)) { strncpy (input, ".82 .57 .46\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Quartz", 6)) { strncpy (input, ".85 .85 .95\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Mica", 4)) { strncpy (input, "0 0 0\0", 6); strcat (input, transp); return; } if (!strncmp (input, "NeonPink", 8)) { strncpy (input, "1 .43 .78\0", 10); strcat (input, transp); return; } if (!strncmp (input, "DarkPurple", 10)) { strncpy (input, ".53 .12 .47\0", 12); strcat (input, transp); return; } if (!strncmp (input, "NeonBlue", 8)) { strncpy (input, ".3 .3 1\0", 8); strcat (input, transp); return; } if (!strncmp (input, "CoolCopper", 10)) { strncpy (input, ".85 .53 .10\0", 12); strcat (input, transp); return; } if (!strncmp (input, "MandarinOrange", 14)) { strncpy (input, ".89 .47 .20\0", 12); strcat (input, transp); return; } if (!strncmp (input, "LightWood", 9)) { strncpy (input, ".91 .76 .65\0", 12); strcat (input, transp); return; } if (!strncmp (input, "MediumWood", 10)) { strncpy (input, ".65 .50 .39\0", 12); strcat (input, transp); return; } if (!strncmp (input, "DarkWood", 8)) { strncpy (input, ".52 .37 .26\0", 12); strcat (input, transp); return; } if (!strncmp (input, "SpicyPink", 9)) { strncpy (input, "1 .11 .68\0", 10); strcat (input, transp); return; } if (!strncmp (input, "SemiSweetChoc", 13)) { strncpy (input, ".42 .26 .15\0", 12); strcat (input, transp); return; } if (!strncmp (input, "BakersChoc", 10)) { strncpy (input, ".36 .20 .09\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Flesh", 5)) { strncpy (input, ".96 .80 .69\0", 12); strcat (input, transp); return; } if (!strncmp (input, "NewTan", 6)) { strncpy (input, ".92 .78 .62\0", 12); strcat (input, transp); return; } if (!strncmp (input, "NewMidnightBlue", 15)) { strncpy (input, "0 0 .61\0", 8); strcat (input, transp); return; } if (!strncmp (input, "VeryDarkBrown", 13)) { strncpy (input, ".35 .16 .14\0", 12); strcat (input, transp); return; } if (!strncmp (input, "DarkBrown", 9)) { strncpy (input, ".36 .25 .20\0", 12); strcat (input, transp); return; } if (!strncmp (input, "DarkTan", 7)) { strncpy (input, ".59 .41 .31\0", 12); strcat (input, transp); return; } if (!strncmp (input, "GreenCopper", 11)) { strncpy (input, ".32 .49 .46\0", 12); strcat (input, transp); return; } if (!strncmp (input, "DkGreenCopper", 13)) { strncpy (input, ".29 .46 .43\0", 12); strcat (input, transp); return; } if (!strncmp (input, "DustyRose", 9)) { strncpy (input, ".52 .39 .39\0", 12); strcat (input, transp); return; } if (!strncmp (input, "HuntersGreen", 12)) { strncpy (input, ".13 .37 .31\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Scarlet", 7)) { strncpy (input, ".55 .09 .09\0", 12); strcat (input, transp); return; } if (!strncmp (input, "Med_Purple", 10)) { strncpy (input, ".73 .16 .96\0", 12); strcat (input, transp); return; } if (!strncmp (input, "White", 5)) { strncpy (input, "1 1 1\0", 6); strcat (input, transp); return; } if (!strncmp (input, "Very_Light_Purple", 17)) { strncpy (input, ".94 .81 .99\0", 12); strcat (input, transp); return; } if (!strncmp (input, "YellowGreen", 11)) { strncpy (input, ".6 .8 .196078\0", 14); strcat (input, transp); return; } if (!strncmp (input, "Yellow", 6)) { strncpy (input, "1 1 0\0", 6); strcat (input, transp); return; } /* try to find it in colors.inc, if povray options include +L path or if POV_Include is non-blank */ colinc = NULL; if (strlen (drvui->POV_Include) > 10) { colinc = fopen (drvui->POV_Include, "r"); } if (!colinc) { strncpy (b, drvui->POV_Options, 29); b[29] = '\0'; a = strstr (b, "+L"); if (a != NULL) { sscanf (a + 2, "%s", POV_incpath); if (POV_incpath != NULL) { strcat (POV_incpath, "/colors.inc"); colinc = fopen (POV_incpath, "r"); if (colinc) { strcpy (drvui->POV_Include, POV_incpath); WriteConfig (); } } } } if (colinc != NULL) { if (transp_start != NULL) *(transp_start - 1) = '\0'; while (!feof (colinc)) { if (fgets (line, 80, colinc) == NULL) continue; sscanf (line, "%s %s = color red %f green %f blue %f", keyword, thecolor, &thered, &thegreen, &theblue); if (strcmp (keyword, "#declare")) continue; if (!strcmp (thecolor, input)) { snprintf (input, 30, "%3.2f %3.2f %3.2f%c", thered, thegreen, theblue, 0); if (transp_start == NULL) { transp[0] = '\0'; transp_start = strstr (line, "filter"); if (transp_start != NULL) { fval = (float) atof (transp_start + 6); sprintf (transp, " transparency %5.2f", fval / 2.); } } strcat (input, transp); fclose (colinc); return; } } fclose (colinc); } if (Color_Warning <= 5) { char string[256]; sprintf (string, " **** Warning - Non-standard color \"%s\" encountered. ****", input); Error_Box (string); Color_Warning++; } if (sscanf (input, " %f %f %f", &thered, &thegreen, &theblue) < 3) { strcpy (input, "1. 1. 1."); // substitute White if no color triplet } else { snprintf (input, 30, "%3.2f %3.2f %3.2f%c", thered, thegreen, theblue, 0); strcat (input, transp); } } /* ************************************************************** */ /* ************************************************************** */ void trim_string (char string[], int len) { // trim string - remove trailing ^J (Windows) and spaces. 'len' is maximum length int i; string[len - 1] = 0; if (strlen (string) == 0) { // strcpy(string,"White"); return; } for (i = 0; i < (int) strlen (string); i++) { if ((unsigned char) string[i] < ' ') { string[i] = 0; break; } } for (i = strlen (string); i > 0; --i) { if (string[i - 1] <= ' ') { string[i - 1] = 0; } else break; } } /* ************************************************************** */ /* ************************************************************** */ int Unique_Atom (void) // routine to check if atom at position 'natom' is unique. Returns 1 if it // is. If the position is a duplicate, returns 0. { int j, k, test; for (k = 0; k < natom - 1; k++) { /* loop through atoms */ if (drvui->atoms[k].atom_fn != drvui->frame_no) continue; if (drvui->atoms[k].atom_n == drvui->atoms[natom].atom_n) { test = 0; for (j = 0; j < 4; j++) { if (drvui->atoms[k].atom_l[j] != drvui->atoms[natom].atom_l[j]) test = 1; } if (!test) { /* name and number the same - check coordinates */ expand_atom (natom); /* find all of test atoms in unit cell */ for (j = 0; j < ncell; j++) { if ((fabs (drvui->atoms[k].atom_xyz[1] - drvui->cell_xyz[j][1]) < 0.0001) && (fabs (drvui->atoms[k].atom_xyz[2] - drvui->cell_xyz[j][2]) < 0.0001) && (fabs (drvui->atoms[k].atom_xyz[0] - drvui->cell_xyz[j][0]) < 0.0001)) return (0); /* duplicate */ } } } } return (1); /* unique */ } /* ************************************************************** */ /* ************************************************************** */ int vec_dif (int n1, float v1[3], int n2, float v2[3], int n3, float v3[3], float v[3]) { /* routine to determine if vector v == n1*v1+n2*v2+n3*v3, returns 1 if equal, 0 if not */ int i; float d[3]; for (i = 0; i < 3; i++) d[i] = v[i] - n1 * v1[i] - n2 * v2[i] - n3 * v3[i]; return d[0] * d[0] + d[1] * d[1] + d[2] * d[2] < 1.0e-4 ? 1 : 0; } DRAWxtl/source/DRAWxtl55/symmtry.cxx0000644000076400001440000006313611241072504016754 0ustar fingerusers// $Id: symmtry.cxx 900 2009-08-13 20:00:45Z larry $ // // module symmetry.cxx - part of DRAWxtl V5.5 // // Larry W. Finger, Martin Kroeker and Brian Toby // // symmetry generator codes // // routines contained within this file: // // symop - interprets Hermann-Mauguin Space Group Symbol // getsys - determins crystal system (cubic, tetragonal, etc.) from space group symbol // monoclinic - interprets monoclinic space group symbol // orthorhombic - interprets orthorhombic space group symbol // tetragonal - interprets tetragonal space group symbol // hexagonal - interprets hexagonal and trigonal space group symbols // cubic - interprets cubic space group symbol // #include #include #include #include "DRAWxtlViewUI.h" void symop (char *); int getsys (int); void monoclinic (char[3][4]); void orthorhombic (char[3][4], int); void tetragonal (char[3][4], int, int); void hexagonal (char[3][4], int); void cubic (char[3][4], int, int); extern DRAWxtlViewUI *drvui; /* ************************************************************** */ /* ************************************************************** */ void symop (char input[100]) /* routine to interpret Hermann-Mauguin Space Group Symbol -- Program adapted from a routine supplied by Prof. Burzlaff, Univ. Erlangen, Germany. This version obtained from the LAZY-PULVERIX source code in FORTRAN and converted to C by L.W. Finger, 19-Apr-1992 */ /* 'sys' is crystal system code: 1-triclinic, 2-monoclinic, 3-orthorhombic, 4-tetragonal, 5-hexagonal, 6-cubic 'acentric' is centric indicator: 0-centric, 1-acentric 'nbr' is Bravais lattice code 'ng' is number of rotation operators in system */ { char ibra[8]; int nbl, i, j, k, ic, nlq, iflg; strcpy (ibra, "PABCFIR"); nbl = -1; drvui->acentric = iflg = 1; ic = nlq = 0; /* initialize arrays */ for (i = 0; i <= 23; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[i][j] = 0.0; for (k = 0; k <= 2; ++k) drvui->ss[i][j][k] = 0; } } for (i = 0; i <= 2; ++i) { drvui->lat_pos[0][i] = 0.0; drvui->ss[0][i][i] = 1; for (j = 0; j <= 3; ++j) drvui->spg[i][j] = ' '; } drvui->nbr = 0; drvui->nlat = 0; /* Count number of fields in space group symbol */ for (i = 1; i <= 36; ++i) { if (iflg == 0) { if ((input[i - 1] == '\n') || (input[i - 1] == '\0')) for (j = i; j <= 36; ++j) input[j - 1] = ' '; if (input[i - 1] == ' ') { nlq = 0; ic = 0; } else { if (nbl < 0) { for (j = 1; j <= 7; ++j) { if (toupper (input[i - 1]) == ibra[j - 1]) drvui->nbr = j; } switch (drvui->nbr) { /* Fill in lattice positions */ case 1: drvui->nlat = 1; break; case 2: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 3: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5; drvui->lat_pos[1][1] = 0.0; drvui->lat_pos[1][2] = 0.5; break; case 4: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5f; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.0; break; case 5: drvui->nlat = 4; drvui->lat_pos[1][0] = 0.0; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; drvui->lat_pos[2][0] = 0.5f; drvui->lat_pos[2][1] = 0.0; drvui->lat_pos[2][2] = 0.5f; drvui->lat_pos[3][0] = 0.5f; drvui->lat_pos[3][1] = 0.5f; drvui->lat_pos[3][2] = 0.0; break; case 6: drvui->nlat = 2; drvui->lat_pos[1][0] = 0.5; drvui->lat_pos[1][1] = 0.5f; drvui->lat_pos[1][2] = 0.5f; break; case 7: drvui->nlat = 3; drvui->lat_pos[1][0] = (1.f / 3.f); drvui->lat_pos[1][1] = (2.f / 3.f); drvui->lat_pos[1][2] = (2.f / 3.f); drvui->lat_pos[2][0] = (2.f / 3.f); drvui->lat_pos[2][1] = (1.f / 3.f); drvui->lat_pos[2][2] = (1.f / 3.f); } nbl = 0; } else { if (nlq == 0) nbl = nbl + 1; ic = ic + 1; drvui->spg[nbl - 1][ic - 1] = input[i - 1]; nlq = 1; if (input[i - 1] == '/') drvui->acentric = 0; } } } else { if (input[i - 1] == ' ') iflg = 0; } } /* get system code from routine getsys */ drvui->sys = getsys (nbl); switch (drvui->sys) { case 1: /* triclinic */ if (drvui->spg[0][0] == '-') drvui->acentric = 0; drvui->ng = 1; break; case 2: monoclinic (drvui->spg); drvui->ng = 2; break; case 3: orthorhombic (drvui->spg, drvui->nbr); drvui->ng = 4; break; case 4: tetragonal (drvui->spg, nbl, drvui->nbr); break; case 5: hexagonal (drvui->spg, nbl); break; case 6: cubic (drvui->spg, nbl, drvui->nbr); break; default: drvui->ng = 0; /* Invalid System */ return; } /* get translation operators in range from 0 to 1 */ for (i = 1; i <= drvui->ng; ++i) { for (j = 1; j <= 3; ++j) { while (drvui->ts[i - 1][j - 1] >= 1.0) drvui->ts[i - 1][j - 1] = drvui->ts[i - 1][j - 1] - 1.0f; while (drvui->ts[i - 1][j - 1] < 0.0) drvui->ts[i - 1][j - 1] = drvui->ts[i - 1][j - 1] + 1.0f; } } } /* ************************************************************** */ /* ************************************************************** */ int getsys (int nbl) /* Routine to take partially disassembled space group symbol in 'spg' and return the number of the system. The number of blanks in the original symbol is given in 'nbl'. */ { int i, system; /* loop counter */ for (i = 1; i <= 4; ++i) { if (drvui->spg[1][i - 1] == '3') { /* '3' in second place => cubic */ return (6); } } for (i = 1; i <= 4; ++i) { if ((drvui->spg[0][i - 1] == '3') || (drvui->spg[0][i - 1] == '6')) { /* '3' or '6' in first position => hexagonal */ return (5); } if (drvui->spg[0][i - 1] == '4') { /* '4' in first position => tetragonal */ return (4); } } if (nbl <= 1) { if ((drvui->spg[0][0] == '1') || (drvui->spg[0][0] == '-')) { return (1); /* triclinic */ } system = 2; for (i = 1; i <= 4; ++i) drvui->spg[1][i - 1] = drvui->spg[0][i - 1]; for (i = 0; i <= 3; ++i) drvui->spg[0][i] = ' '; drvui->spg[0][0] = '1'; drvui->spg[2][0] = '1'; } system = 3; if ((drvui->spg[0][0] == '1') || (drvui->spg[1][0] == '1')) system = 2; return (system); } /* ************************************************************** */ /* ************************************************************** */ void monoclinic (char spg[3][4]) /* routine to interpret a monoclinic space group symbol */ { int i, j, k, id, ind = 0; for (i = 1; i <= 3; ++i) { if (spg[i - 1][0] != '1') ind = i; } id = 1; if (spg[ind - 1][0] == '2') id = -1; if (drvui->nbr == 3) ind++; // support non-standard B settings for (i = 1; i <= 3; ++i) drvui->ss[1][i - 1][i - 1] = id * drvui->ss[0][i - 1][i - 1]; drvui->ss[1][ind - 1][ind - 1] = -drvui->ss[1][ind - 1][ind - 1]; for (i = 1; i <= 3; ++i) { if ((spg[i - 1][0] == '2') && (spg[i - 1][1] == '1')) drvui->ts[1][i - 1] = 0.5; for (j = 1; j <= 4; ++j) { if (spg[i - 1][j - 1] == 'a') drvui->ts[1][0] = 0.5; if (spg[i - 1][j - 1] == 'b') drvui->ts[1][1] = 0.5; if (spg[i - 1][j - 1] == 'c') drvui->ts[1][2] = 0.5; if (spg[i - 1][j - 1] == 'n') { k = i + 1; if (k > 3) k = k - 3; drvui->ts[1][5 - k - i] = 0.5; if (drvui->nbr == 3) k--; drvui->ts[1][k - 1] = 0.5; } } } } /* ************************************************************** */ /* ************************************************************** */ void orthorhombic (char spg[3][4], int nbr) /* module to generate space group operators for orthorhombic space groups */ { float sh[3], tc; int i, j, k, l, m, id = 0, jnd, ind, ic, ma, nma[3]; sh[0] = 0.25; sh[1] = 0.25; sh[2] = 0.25; ind = 1; ic = 0; if ((spg[0][0] != '2') && (spg[1][0] != '2') && (spg[2][0] != '2')) { ind = -1; drvui->acentric = 0; } // Convert names of space groups with double glide plane to old symbol // (mapping Aem2->Abm2, Aea2->Aba2, Cmce->Cmca,Cmme->Cmma,Ccce->Ccca) if (spg[0][0] == 'e') spg[0][0] = 'b'; if (spg[2][0] == 'e') spg[2][0] = 'a'; for (i = 1; i <= 3; ++i) { id = 1; if (spg[i - 1][0] == '2') id = -1; for (j = 1; j <= 3; ++j) drvui->ss[i][j - 1][j - 1] = id * ind * drvui->ss[0][j - 1][j - 1]; drvui->ss[i][i - 1][i - 1] = -drvui->ss[i][i - 1][i - 1]; } for (i = 1; i <= 3; ++i) { if ((spg[i - 1][0] == '2') && (spg[i - 1][1] == '1')) { drvui->ts[i][i - 1] = 0.5; k = (i % 3) + 1; /* Fix BUG in original code for P m n 21 */ l = (k % 3) + 1; jnd = 0; if ((spg[k - 1][0] == 'm') && (spg[l - 1][0] == 'n')) { drvui->ts[i][k - 1] = 0.5; jnd = 1; } if ((spg[k - 1][0] == 'n') && (spg[l - 1][0] == 'm')) { drvui->ts[i][l - 1] = 0.5; jnd = 1; } if (jnd == 0) { if ((spg[k - 1][0] == 'n') || (spg[l - 1][0] == 'n')) { drvui->ts[k][k - 1] = 0.5; /* Fix BUG in original code for P n a 21 */ drvui->ts[l][l - 1] = 0.5; } } } for (j = 1; j <= 4; ++j) { if (spg[i - 1][j - 1] == 'a') drvui->ts[i][0] = 0.5; if (spg[i - 1][j - 1] == 'b') drvui->ts[i][1] = 0.5; if (spg[i - 1][j - 1] == 'c') drvui->ts[i][2] = 0.5; if ((spg[i - 1][j - 1] == 'n') || (spg[i - 1][j - 1] == 'd')) { k = i + 1; if (k > 3) k = k - 3; if (spg[i - 1][j - 1] != 'd') { drvui->ts[i][k - 1] = 0.5; drvui->ts[i][5 - k - i] = 0.5; } else { ic = 1; if (drvui->acentric == 1) { drvui->ts[i][0] = 0.25; drvui->ts[i][1] = 0.25; drvui->ts[i][2] = .25; } else { drvui->ts[i][k - 1] = 0.25; drvui->ts[i][5 - k - i] = 0.25; } } } } } // Check for space groups with multiple choices for the origin if (spg[0][0] == 'd' && spg[1][0] == 'd' && spg[2][0] == 'd') { drvui->origin1_flag = 1; // F d d d for (k = 0; k < 3; k++) drvui->origin_offset[k] = -0.125f; } if (spg[0][0] == 'n' && spg[1][0] == 'n' && spg[2][0] == 'n') { drvui->origin1_flag = 1; // P n n n for (k = 0; k < 3; k++) drvui->origin_offset[k] = -0.25f; } if (spg[0][0] == 'b' && spg[1][0] == 'a' && spg[2][0] == 'n') { drvui->origin1_flag = 1; // P b a n drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = 0.0; } if (spg[0][0] == 'n' && spg[1][0] == 'n' && spg[2][0] == 'b') { drvui->origin1_flag = 1; // P n c b drvui->origin_offset[0] = 0.0f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'c' && spg[1][0] == 'n' && spg[2][0] == 'a') { drvui->origin1_flag = 1; // P c n a drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = 0.0f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'm' && spg[1][0] == 'm' && spg[2][0] == 'n') { drvui->origin1_flag = 1; // P m m n drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = 0.0f; } if (spg[0][0] == 'm' && spg[1][0] == 'n' && spg[2][0] == 'm') { drvui->origin1_flag = 1; // P m n m drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = 0.0f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'n' && spg[1][0] == 'm' && spg[2][0] == 'm') { drvui->origin1_flag = 1; // P n m m drvui->origin_offset[0] = 0.0f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'c' && spg[1][0] == 'c' && spg[2][0] == 'a') { drvui->origin1_flag = 1; // C c c a drvui->origin_offset[0] = 0.0f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'c' && spg[1][0] == 'c' && spg[2][0] == 'b') { drvui->origin1_flag = 1; // C c c b drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = 0.0f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'b' && spg[1][0] == 'a' && spg[2][0] == 'a') { drvui->origin1_flag = 1; // A b a a drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = 0.0f; drvui->origin_offset[2] = -0.25f; } if (spg[0][0] == 'c' && spg[1][0] == 'a' && spg[2][0] == 'a') { drvui->origin1_flag = 1; // A c a a drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = 0.0f; } if (spg[0][0] == 'b' && spg[1][0] == 'c' && spg[2][0] == 'b') { drvui->origin1_flag = 1; // B b c b drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = 0.0f; } if (spg[0][0] == 'b' && spg[1][0] == 'a' && spg[2][0] == 'b') { drvui->origin1_flag = 1; // B b a b drvui->origin_offset[0] = 0.0f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = -0.25f; } if (ic == 1) return; if (drvui->acentric != 1) { for (i = 1; i <= 3; ++i) { k = 1 + i; if (k > 3) k = k - 3; tc = drvui->ts[k][i - 1] + drvui->ts[6 - i - k][i - 1]; if (tc == 1.0) tc = 0.0; drvui->ts[i][i - 1] = tc; } if ((nbr == 1) || (nbr == 5)) return; /* Special treatment of Cmma, Cmca, Imma */ ma = 0; for (i = 1; i <= 3; ++i) { nma[i - 1] = 0; for (j = 1; j <= 4; ++j) if (spg[i - 1][j - 1] == 'm') nma[i - 1] = 1; ma = ma + nma[i - 1]; } if ((nbr != 6) || (ma != 2)) { if ((ma == 0) || (ma == 3) || (nbr == 6)) return; if (nma[nbr - 2] == 1) return; sh[nbr - 2] = 0.0; } /* Origin shift */ for (i = 1; i <= 4; ++i) { for (j = 1; j <= 3; ++j) { for (k = 1; k <= 3; ++k) { id = 1; if (j != k) id = 0; drvui->ts[i - 1][j - 1] = drvui->ts[i - 1][j - 1] + (id - drvui->ss[i - 1][j - 1][k - 1]) * sh[k - 1]; } if (drvui->ts[i - 1][j - 1] >= 1.0) drvui->ts[i - 1][j - 1] -= 1.0f; if (drvui->ts[i - 1][j - 1] < 1.0) drvui->ts[i - 1][j - 1] = drvui->ts[i - 1][j - 1] + 1.0f; } } return; } else { ic = 0; for (i = 1; i <= 3; ++i) if (drvui->ss[i][0][0] * drvui->ss[i][1][1] * drvui->ss[i][2][2] == -1) ic = 1; if (ic != 1) { tc = drvui->ts[1][0] + drvui->ts[2][1] + drvui->ts[3][2]; if (tc == 0) return; for (i = 1; i <= 3; ++i) { /* do 40 */ k = i + 1; if (k > 3) k = k - 3; if (tc <= 0.5) { if (drvui->ts[i][i - 1] != 0.0) { m = i - 1; if (m == 0) m = 3; drvui->ts[m][i - 1] = 0.5; } } else { if (tc <= 1.0) { if (drvui->ts[i][i - 1] == 0.0) { l = k + 1; if (l > 3) l = l - 3; drvui->ts[k][l - 1] = 0.5; drvui->ts[l][k - 1] = 0.5; } } else { drvui->ts[i][k - 1] = 0.5; } } } return; } else { for (i = 1; i <= 3; ++i) /* do 42 */ if (drvui->ss[i][0][0] * drvui->ss[i][1][1] * drvui->ss[i][2][2] == 1) id = i; for (i = 1; i <= 3; ++i) { /* do 45 */ tc = drvui->ts[1][i - 1] + drvui->ts[2][i - 1] + drvui->ts[3][i - 1]; if ((tc != 0.0) && (tc != 1.0)) { if (((spg[0][0] == 'm') && (spg[1][0] == 'n')) || ((spg[1][0] == 'm') && (spg[2][0] == 'n')) || ((spg[2][0] == 'm') && (spg[0][0] == 'n'))) { k = i - 1; if (k == 0) k = 3; drvui->ts[k][i - 1] = 0.5; } else { for (j = 1; j <= 3; ++j) /* do 43 */ if (id != j) drvui->ts[j][i - 1] = 0.5; } } } } } } /* ************************************************************** */ /* ************************************************************** */ void tetragonal (char spg[3][4], int nbl, int nbr) { int i, j, k, l; /* local loop variables */ int e[3][3], ne; float te[3]; drvui->ng = 4; if (nbl == 3) drvui->ng = 8; drvui->ss[1][0][1] = -1; drvui->ss[1][1][0] = 1; drvui->ss[1][2][2] = 1; if (spg[0][0] == '-') { for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) drvui->ss[1][i][j] = -drvui->ss[1][i][j]; } else { if (spg[0][1] == '1') drvui->ts[1][2] = 0.25; if (spg[0][1] == '3') drvui->ts[1][2] = 0.75; if (spg[0][1] == '2') drvui->ts[1][2] = 0.5; if ((spg[0][2] == 'n') || ((spg[0][3] == 'n') && (nbl == 3))) drvui->ts[1][0] = 0.5; if (((spg[0][3] == 'n') && (nbl == 1)) || ((spg[0][1] == '1') && (drvui->acentric == 1) && (nbr == 6))) drvui->ts[1][1] = 0.5; if ((spg[0][1] == '1') && (!drvui->acentric) && (nbr == 6)) { if (nbl == 1) { drvui->ts[1][0] = 0.75; drvui->ts[1][1] = 0.25; } else { drvui->ts[1][0] = 0.25; drvui->ts[1][1] = 0.75; } } else { if ((spg[1][1] == '1') || (spg[1][1] == '3') || ((spg[0][3] != 'n') && (spg[1][0] == 'n') && (spg[2][0] == 'm'))) { drvui->ts[1][0] = 0.5; drvui->ts[1][1] = 0.5; } } } if (spg[0][2] == 'n') { drvui->origin1_flag = 1; // P4/n** drvui->origin_offset[0] = -0.25f; drvui->origin_offset[1] = -0.25f; if (spg[1][0] == 'n') drvui->origin_offset[2] = -0.25f; // P4/n n c else drvui->origin_offset[2] = 0.0f; // Other P4/n** } if (spg[0][1] == '2' && spg[0][3] == 'n') { drvui->origin1_flag = 1; // P42/n * * space groups for (k = 0; k < 3; k++) drvui->origin_offset[k] = -0.25f; } if (spg[0][1] == '1' && spg[0][3] == 'a') { drvui->origin1_flag = 1; // I41/a * * space groups drvui->origin_offset[0] = 0.0f; drvui->origin_offset[1] = -0.25f; drvui->origin_offset[2] = -0.125f; } drvui->ss[2][0][0] = -1; /*50 */ drvui->ss[2][1][1] = -1; drvui->ss[2][2][2] = 1; drvui->ts[2][0] = drvui->ss[1][0][1] * drvui->ts[1][1] + drvui->ts[1][0]; drvui->ts[2][1] = drvui->ss[1][1][0] * drvui->ts[1][0] + drvui->ts[1][1]; drvui->ts[2][2] = drvui->ss[1][2][2] * drvui->ts[1][2] + drvui->ts[1][2]; if ((nbr == 6) && (drvui->acentric == 1) && (spg[0][1] == '1')) drvui->ts[2][2] = 0.5; for (i = 0; i <= 2; ++i) { drvui->ts[3][i] = drvui->ts[1][i]; for (j = 0; j <= 2; ++j) { drvui->ts[3][i] = drvui->ts[3][i] + drvui->ss[1][i][j] * drvui->ts[2][j]; for (k = 0; k <= 2; ++k) drvui->ss[3][i][j] = drvui->ss[3][i][j] + drvui->ss[1][i][k] * drvui->ss[2][k][j]; } } if (nbl == 1) return; for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) e[j][i] = 0; for (i = 0; i <= 2; ++i) te[i] = 0.0; if (!drvui->acentric) { e[0][0] = -1; e[1][1] = 1; e[2][2] = 1; if ((spg[1][0] == 'c') || (spg[1][0] == 'n')) te[2] = 0.5; if ((spg[1][0] == 'b') || (spg[1][0] == 'n')) { te[1] = 0.5; te[0] = 0.5; } if ((spg[0][2] == 'n') || (spg[0][3] == 'n')) te[0] = te[0] + 0.5f; } else { if ((spg[1][0] != '2') && (spg[2][0] != '2')) { /*55 */ e[0][0] = -1; e[1][1] = 1; e[2][2] = 1; if ((spg[1][0] == 'c') || (spg[1][0] == 'n')) te[2] = 0.5; if ((spg[1][0] == 'n') || (spg[1][0] == 'b')) { te[0] = 0.5; te[1] = 0.5; } } else { if ((spg[1][0] == '2') && (spg[2][0] == '2')) { /*54 */ e[0][1] = 1; e[1][0] = 1; e[2][2] = -1; if ((spg[1][1] == ' ') && (nbr != 6) && (spg[0][1] != ' ')) { if (spg[0][1] == '1') te[2] = 0.75; if (spg[0][1] == '2') te[2] = 0.5; if (spg[0][1] == '3') te[2] = 0.25; } } else { if (spg[1][0] == '2') { /*53 */ e[0][0] = 1; e[1][1] = -1; e[2][2] = -1; if (spg[2][0] == 'c') te[2] = 0.5; if (spg[2][0] == 'd') { te[2] = 0.25; te[1] = 0.5; } if (spg[1][1] == '1') { te[0] = 0.5; te[1] = 0.5; } } else { if ((spg[1][0] == 'c') || (spg[1][0] == 'n')) te[2] = 0.5; e[0][0] = -1; e[1][1] = 1; e[2][2] = 1; if ((spg[1][0] == 'n') || (spg[1][0] == 'b')) { te[0] = 0.5; te[1] = 0.5; } } } } } ne = 4; for (i = 0; i < ne; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[ne + i][j] = te[j]; for (k = 0; k <= 2; ++k) { drvui->ts[ne + i][j] = drvui->ts[ne + i][j] + e[j][k] * drvui->ts[i][k]; for (l = 0; l <= 2; ++l) drvui->ss[ne + i][j][k] = drvui->ss[ne + i][j][k] + e[j][l] * drvui->ss[i][l][k]; } } } } /* ************************************************************** */ /* ************************************************************** */ void hexagonal (char spg[3][4], int nbl) { int e[3][3], i, j, k, l, ne; /* local variables */ float te[3]; drvui->ng = 3; if ((spg[0][0] == '-') && (spg[0][1] == '3')) drvui->acentric = 0; /* -3 ... */ if (spg[0][0] != '6') { drvui->ss[1][0][1] = -1; drvui->ss[1][1][0] = 1; drvui->ss[1][1][1] = -1; drvui->ss[1][2][2] = 1; if (spg[0][1] == '1') drvui->ts[1][2] = (1.f / 3.f); if (spg[0][1] == '2') drvui->ts[1][2] = (2.f / 3.f); drvui->ss[2][0][0] = -1; drvui->ss[2][1][0] = -1; drvui->ss[2][0][1] = 1; drvui->ss[2][2][2] = 1; drvui->ts[2][2] = 2.0f * drvui->ts[1][2]; if (drvui->ts[2][2] >= 1.0) drvui->ts[2][2] = drvui->ts[2][2] - 1.0f; if ((nbl == 1) && (spg[0][1] != '6')) return; if (spg[0][1] == '6') { drvui->ng = 2 * drvui->ng; for (i = 0; i <= 2; ++i) for (j = 0; j <= 2; ++j) for (k = 0; k <= 2; ++k) { drvui->ss[3 + i][j][k] = drvui->ss[i][j][k]; drvui->ss[3 + i][2][2] = -1; } } if (nbl == 1) return; if ((spg[1][0] == 'c') || (spg[2][0] == 'c')) { drvui->ts[3][2] = 0.5; drvui->ts[4][2] = 0.5; drvui->ts[5][2] = 0.5; } } else { /*61 */ drvui->ng = 2 * drvui->ng; drvui->ss[1][0][0] = 1; drvui->ss[1][0][1] = -1; drvui->ss[1][1][0] = 1; drvui->ss[1][2][2] = 1; if (spg[0][1] == '1') drvui->ts[1][2] = (1.0f / 6.0f); if (spg[0][1] == '2') drvui->ts[1][2] = (2.0f / 6.0f); if (spg[0][1] == '3') drvui->ts[1][2] = (3.0f / 6.0f); if (spg[0][1] == '4') drvui->ts[1][2] = (4.0f / 6.0f); if (spg[0][1] == '5') drvui->ts[1][2] = (5.0f / 6.0f); for (i = 0; i <= 3; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[2 + i][j] = drvui->ts[1][j]; for (k = 0; k <= 2; ++k) { drvui->ts[2 + i][j] = drvui->ts[2 + i][j] + drvui->ss[1][j][k] * drvui->ts[i + 1][k]; if (drvui->ts[2 + i][j] >= 1.0) drvui->ts[2 + i][j] = drvui->ts[2 + i][j] - 1.0f; for (l = 0; l <= 2; ++l) drvui->ss[2 + i][j][k] = drvui->ss[2 + i][j][k] + drvui->ss[1][j][l] * drvui->ss[1 + i][l] [k]; } } } if (nbl == 1) return; } for (i = 0; i <= 2; ++i) { te[i] = 0.0; for (j = 0; j <= 2; ++j) e[j][i] = 0; } drvui->ng = 2 * drvui->ng; if (spg[1][0] != '1') { if (spg[1][0] != '2') { e[0][1] = -1; e[1][0] = -1; e[2][2] = 1; if (spg[1][0] == 'c') te[2] = 0.5; } else { /*64 */ e[0][1] = 1; e[1][0] = 1; e[2][2] = -1; te[2] = 2.0f * drvui->ts[1][2]; if ((spg[0][0] == '3') && ((spg[0][1] == '1') || (spg[0][1] == '2'))) te[2] = 0.0; } } else { /*65 */ if (spg[2][0] != '2') { e[0][1] = 1; e[1][0] = 1; e[2][2] = 1; if (spg[2][0] == 'c') te[2] = 0.5f; } else { /*66 */ e[0][1] = -1; e[1][0] = -1; e[2][2] = -1; te[2] = 2.0f * drvui->ts[1][2]; if (te[2] > 1.0) te[2] = te[2] - 1.0f; } } ne = 6; if ((spg[0][0] == '3') || ((spg[0][1] == '3') && (spg[0][0] == '-'))) ne = 3; for (i = 0; i < ne; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[ne + i][j] = te[j]; for (k = 0; k <= 2; ++k) { drvui->ts[ne + i][j] = drvui->ts[ne + i][j] + e[j][k] * drvui->ts[i][k]; for (l = 0; l <= 2; ++l) drvui->ss[ne + i][j][k] = drvui->ss[ne + i][j][k] + e[j][l] * drvui->ss[i][l][k]; } } } } /* ************************************************************** */ /* ************************************************************** */ void cubic (char spg[3][4], int nbl, int nbr) { int i, j, k, l, m, ne, e[3][3]; /* local scratch */ float te[3]; if (nbl == 3) drvui->ng = 24; else drvui->ng = 12; memset (te, 0, sizeof (te)); if ((spg[0][0] != '2') && (spg[0][0] != '4') && (spg[0][0] != '-')) drvui->acentric = 0; for (i = 0; i <= 2; ++i) { for (j = 0; j <= 2; ++j) { drvui->ss[i + 1][j][j] = 1; if (j != i) { drvui->ss[i + 1][j][j] = -1; if (spg[0][0] == 'n') { // P n * * drvui->ts[i + 1][j] = 0.5; drvui->origin1_flag = 1; for (k = 0; k < 3; k++) drvui->origin_offset[k] = -0.25f; } if (spg[0][0] == 'd') { drvui->ts[i + 1][j] = 0.25; // F d 3 * drvui->origin1_flag = 1; // alternate origin for these space groups for (k = 0; k < 3; k++) drvui->origin_offset[k] = -0.125f; } } } } if (((spg[0][0] == 'a') || (spg[2][0] == 'd') || (spg[0][1] == '3') || (spg[0][1] == '1')) && (nbr != 5)) { for (i = 1; i <= 3; ++i) { drvui->ts[i][i - 1] = 0.5; k = i + 1; if (k == 4) k = 1; drvui->ts[i][k - 1] = 0.5; } } for (i = 0; i <= 3; ++i) { for (j = 0; j <= 2; ++j) { for (k = 0; k <= 2; ++k) { l = j + 1; if (l == 3) l = 0; m = j - 1; if (m < 0) m = 2; drvui->ss[i + 4][j][k] = drvui->ss[i][l][k]; drvui->ss[i + 8][j][k] = drvui->ss[i][m][k]; drvui->ts[i + 4][j] = drvui->ts[i][l]; drvui->ts[i + 8][j] = drvui->ts[i][m]; } } } if (drvui->ng == 12) return; ne = 12; memset (te, 0, sizeof (te)); memset (e, 0, sizeof (e)); e[0][1] = 1; e[1][0] = 1; e[2][2] = 1; if (spg[2][0] == '2') e[2][2] = -1; if (spg[2][0] == 'c') te[2] = 0.5; for (i = 0; i <= 2; ++i) { /* do 73 */ if ((spg[2][0] == 'n') || (spg[0][1] == '2')) te[i] = 0.5; if ((spg[0][1] == '3') || (spg[0][1] == '1')) te[i] = 0.25; if (spg[2][0] == 'd') te[i] = 0.75; } if ((spg[0][1] == '1') && (nbr == 1)) te[0] = 0.75; /* if ((spg[0][1] == '3') && (nbr == 1)) te[0] = 0.25; ?????? */ if (((spg[0][1] == '1') && (nbr == 6)) || ((spg[0][1] == '3') && (nbr == 1))) { te[1] = 0.75; te[2] = 0.75; } for (i = 0; i < ne; ++i) { for (j = 0; j <= 2; ++j) { drvui->ts[ne + i][j] = te[j]; for (k = 0; k <= 2; ++k) { drvui->ts[ne + i][j] = drvui->ts[ne + i][j] + e[j][k] * drvui->ts[i][k]; for (l = 0; l <= 2; ++l) drvui->ss[ne + i][j][k] = drvui->ss[ne + i][j][k] + e[j][l] * drvui->ss[i][l][k]; } } } } DRAWxtl/source/DRAWxtl55/Tb_Window.cxx0000644000076400001440000005562211466645151017142 0ustar fingerusers// $Id: Tb_Window.cxx 1079 2010-11-10 23:03:23Z martin $ // // Coded using the FLTK 1.1.6 widget set // // Larry W. Finger, Martin Kroeker and Brian Toby // // An openGL window with a trackball interface. // // routines contained within this file: // // Tb_Window::translate - set the initial translation // Tb_Window::rotate - set the initial rotation // Tb_Window::calculate - performs the translation and calculates the rotation // Tb_Window::init - initialize the trackball // Tb_Window::~Tb_Window - destructor // Tb_Window::handle - keyboard and mouse event handler // Tb_Window::idle - routine to perform actual work detected by handle method // Tb_Window::trackball - simulates a trackball using the mouse // Tb_Window::window_to_tb - maps mouse mx, my to -1,1 range // Tb_Window::tb_project_to_sphere - projects x,y onto sphere or hyperboloid // axis_to_quaternion - converts axis and angle to quaternion rotation matrix // qmult - multiplies two quaternions // qnormalize - normalizes greatest component of quaternion // quaternion_to_rotmatrix - convert quaternion to a rotation matrix // vnew - returns a vector of length 3 from components // vset - loads components in a vector of length 2 // vcopy - copies a vector of length 3 // vzero - clears a vector of length 3 // vnormalize - normalizes (sets to length = 1) a 3-vector // vlength - returns the length of a 3-vector // vscale - multiplies a 3-vector by a constant // vmult - multiplies the components of two 3-vectors // vadd - adds two 3-vectors // vsub - subtracts one 3-vector from another // vdot - returns dot product of two 3-vectors // vcross - calculates cross product of two 3-vectors // Update_Cursor_List - update atom list used to calculate bond, etc. // #include #include #include #include "Tb_Window.h" #include "DRAWxtlViewUI.h" #include "draw_ext.h" static int c_pick = 0; #include "DRAWxtl_proto.h" #define SPIN (FL_BUTTON1) #define EPS 1e-7 #ifdef __APPLE__ #define ZOOM (FL_META | FL_BUTTON1) // Command + MOUSE (Mac) #define PAN (FL_ALT | FL_BUTTON1) // Alt + MOUSE (Mac) #else #define ZOOM (FL_BUTTON3) // just right mouse on other platforms #define PAN (FL_BUTTON2) // middle button #endif #define BUTTON_MASK (PAN | ZOOM | SPIN ) /* Set the trackball's initial center of rotation -- this can be changed using the Shift- PAN or ZOOM buttons. */ /* Set the initial translation -- this is changed by PAN or ZOOM. */ void Tb_Window::translate (float *v) { vadd (drvui->Trans, v, drvui->Trans); } /* Set the initial rotation of the trackball (and the scene) to theta degrees around the given axis -- this is changed by the SPIN button. */ void Tb_Window::rotate (float *axis, float theta) { QUAT q; axis_to_quaternion (axis, theta * (float) RAD, &q); qmult (&q, &Rotq, &Rotq); } /* Call this in the draw() method just before rendering the scene. This performs the translation and calculates the rotation specified by the trackball. It is the caller's responsibility to push and pop the gl matrix. */ void Tb_Window::calculate (float m[16]) { /* Translate (rotated coordinates). */ glTranslatef (drvui->Trans[0], drvui->Trans[1], drvui->Trans[2]); /* Calculate Rotation. */ quaternion_to_rotmatrix (&Rotq, m); } /* Initialize the trackball interface. */ void Tb_Window::init (void) { /* Set the default trackball size and mouse scale factor. */ tbsize (0.5f); mscale (0.25f); /* Default is no rotation or translation. */ Spin.s = 1.0; vzero (Spin.v); spinning = FALSE; Rotq.s = 1.0; vzero (Rotq.v); // vzero(Trans); // Trans moved to drvui, which is not defined when Tb_Window /* Initialize the other instance variables. The rest are set the first time the user clicks the mouse. */ Event = 0; idle_redraw_ = FALSE; changed = TRUE; } Tb_Window::~Tb_Window () { } /* The handle() method just records the events, and the idle callback does the actual work. */ int Tb_Window::handle (int e) { int key; int state; int Sense = 1; int atomno; float dx, dy, v[3]; switch (e) { case FL_ENTER: Tb_Window::focus (this); return (1); case FL_KEYDOWN: key = Fl::event_key (); state = Fl::event_state (); if (((key >= 'a') && (key <= 'z')) && (state & FL_SHIFT || state & FL_CAPS_LOCK)) key -= 'a' - 'A'; /* change to UC */ switch (key) { case 'C': case 'c': if (cur_show) { drvui->cur_step *= 0.2f; if (drvui->cur_step < 0.01) { cur_show = 0; drvui->cur_step = 0.5; drvui->Cursor_pos->value (""); cur_atom[0] = cur_atom[1] = cur_atom[2] = cur_atom[3] = 0; strcpy (cur_name[0], ""); } } else { cur_show = 1; drvui->cur_step = 0.5f; cur_atom[0] = cur_atom[1] = cur_atom[2] = cur_atom[3] = 0; strcpy (cur_name[0], ""); } Tb_Window::idle (); break; case 'x': move_cursor (0, 1.0f); break; case 'y': move_cursor (1, 1.0f); break; case 'z': move_cursor (2, 1.0f); break; case 'X': move_cursor (0, -1.0f); break; case 'Y': move_cursor (1, -1.0f); break; case 'Z': move_cursor (2, -1.0f); break; case 'M': Sense = -1; case 'm': atomno = Maximize_rho (Sense); /* find local maximum (minimum if Sense < 0) */ Update_Cursor_List (atomno); // add this position to cursor list break; case 's': if (cur_atom[2] <1) break; Add_mapslice(2); break; case 'S': if (cur_atom[2] <1) break; Add_mapslice(3); break; case 'L': case 'l': unsigned int j, nn, theatom; if (strlen (cur_name[0]) == 0) break; if (cur_atom[0] < 1) break; theatom = 0; if (cur_atom[1] > 0) theatom = 1; if (cur_atom[2] > 0) theatom = 2; if (cur_atom[3] > 0) theatom = 3; if (drvui->max_frame > 1) drvui->labels[drvui->nlabel].label_fn = drvui->frame_no - 1; else drvui->labels[drvui->nlabel].label_fn = drvui->frame_no; drvui->labels[drvui->nlabel].label_x[0] = cur_cen[0]; drvui->labels[drvui->nlabel].label_x[1] = cur_cen[1]; drvui->labels[drvui->nlabel].label_x[2] = cur_cen[2]; nn = 0; for (j = 0; j < strlen (cur_name[theatom]); j++) { drvui->labels[drvui->nlabel].label_label[nn++] = cur_name[theatom][j]; } drvui->labels[drvui->nlabel].label_label[nn] = '\0'; drvui->nlabel++; check_dynamic_storage (); Update_Str (0); break; case 'B': case 'b': int first, second; double curdist; if (dist12 < 0.01) break; //fprintf(stderr,"atoms in cache : %d %d %d\n",cur_atom[0],cur_atom[1],cur_atom[2]); if (cur_atom[0] < 1) break; if (cur_atom[1] < 1) break; first = cur_atom[0]; second = cur_atom[1]; curdist = dist12; if (cur_atom[2] > 0) { first = cur_atom[2]; second = cur_atom[1]; curdist = dist23; } if (cur_atom[3] > 0) { first = cur_atom[3]; second = cur_atom[2]; curdist = dist34; } if (drvui->max_frame > 1) drvui->labels[drvui->nlabel].label_fn = drvui->frame_no - 1; else drvui->labels[drvui->nlabel].label_fn = drvui->frame_no; drvui->labels[drvui->nlabel].label_x[0] = (o_vert[3 * second] + o_vert[3 * first]) / 2.0f; drvui->labels[drvui->nlabel].label_x[1] = (o_vert[3 * second + 1] + o_vert[3 * first + 1]) / 2.0f; drvui->labels[drvui->nlabel].label_x[2] = (o_vert[3 * second + 2] + o_vert[3 * first + 2]) / 2.0f; sprintf (drvui->labels[drvui->nlabel].label_label, "%.3f", curdist); drvui->nlabel++; check_dynamic_storage (); Update_Str (0); break; case 'P': case 'p': atomno = find_proj_atom (Fl::event_x (), Fl::event_y ()); if (atomno >= 0) Update_Cursor_List (atomno); // add this position to cursor list break; case 'a': case 'A': // find nearest atom, calculate distance atomno = find_atom (); Update_Cursor_List (atomno); // add this position to cursor list break; case FL_Down: dy = -10.0f * Mscale / (float) h (); vset (v, 0., dy, 0.); vadd (v, drvui->Trans, drvui->Trans); break; case FL_Up: dy = 10.0f * Mscale / (float) h (); vset (v, 0., dy, 0.); vadd (v, drvui->Trans, drvui->Trans); break; case FL_Left: dx = -10.0f * Mscale / (float) h (); vset (v, dx, 0., 0.); vadd (v, drvui->Trans, drvui->Trans); break; case FL_Right: dx = 10.0f * Mscale / (float) h (); vset (v, dx, 0., 0.); vadd (v, drvui->Trans, drvui->Trans); break; case FL_Home: vset (drvui->Trans, 0., 0., 0.); break; } Tb_Window::idle (); Fl::redraw (); return (1); case FL_FOCUS: return (1); case FL_UNFOCUS: return (1); case FL_PUSH: Oldx = Mx = Fl::event_x (); Oldy = My = Fl::event_y (); Event = Fl::event_state (); Tb_Window::idle (); return (1); case FL_RELEASE: Event = Fl::event_state (); Tb_Window::idle (); return (1); case FL_DRAG: Mx = Fl::event_x (); My = Fl::event_y (); Event = Fl::event_state (); Tb_Window::idle (); return (1); case FL_SHOW: return Fl_Gl_Window::handle (e); } return (0); } void Tb_Window::idle (void) { int m; float *v, dx, dy; XYZ trans; float ratio; float factor; /* Shift- PAN or ZOOM translates the unrotated scene. */ v = drvui->Trans; /* If the user drags the mouse, Spin or [O]Trans are updated. If no mouse buttons are pressed, just keep on applying the previous spin rotation, over and over. */ m = Event & BUTTON_MASK; if (m) { dx = (float) (Mx - Oldx) * Mscale / (float) w (); dy = (float) (Oldy - My) * Mscale / (float) h (); if (m == PAN) { vset (trans, dx, dy, 0.); vadd (trans, v, drvui->Trans); } else if (m == ZOOM) { if (M_cameras == 1) { glLoadIdentity (); vset (trans, 0., 0., dx + dy); vadd (trans, v, drvui->Trans); } else { gl_size -= (dx + dy) / 2.0f; glMatrixMode (GL_PROJECTION); ratio = 1.0f * w () / h (); if (w () <= h ()) glOrtho (-gl_size, gl_size, -gl_size / ratio, gl_size / ratio, -10000., 10000.); else glOrtho (-gl_size * ratio, gl_size * ratio, -gl_size, gl_size, -10000., 10000.); glMatrixMode (GL_MODELVIEW); } } else if (m == SPIN) { if (Event & FL_CTRL) { start_picking (Mx, My, w (), h ()); return; } else if (Event & FL_SHIFT && slabmode == 2) { if (Mx == Oldx && My == Oldy) { Fl_Gl_Window::redraw_overlay (); c_pick = pick_box (Mx, My, w (), h ()); } else { switch (c_pick) { case 0: default: break; case 1: drvui->slab_off[0] += dx; drvui->slab_off[1] += dy; Omit->nomits = 0; break; case 2: drvui->slab_con[2] += dx; drvui->slab_con[2] += dy; Omit->nomits = 0; break; case 3: drvui->slab_con[1] += dx; Omit->nomits = 0; drvui->slab_con[1] += dy; break; case 4: drvui->slab_con[0] += dx; drvui->slab_con[0] += dy; Omit->nomits = 0; break; } Oldx = Mx; Oldy = My; generate_slab (); Fl_Gl_Window::redraw_overlay (); Fl::redraw (); } return; } else if (Event & FL_SHIFT) { if (drvui->nlabel == 1) return; if (Mx == Oldx && My == Oldy) { c_pick = pick_label (Mx, My, w (), h ()); } else { GLdouble objx, objy, objz, objx1, objy1, objz1; if (c_pick == 0) return; factor = (float) w () * Scale * 0.01f; if (M_cameras == 0) factor = gl_size * Scale * 0.01f; gluUnProject (Oldx, Oldy, 0, modelMatrix, projMatrix, viewport, &objx, &objy, &objz); gluUnProject (Oldx + dx, Oldy + dy, 0, modelMatrix, projMatrix, viewport, &objx1, &objy1, &objz1); if (c_pick != drvui->triple[0]) { drvui->labels[c_pick].label_x[0] += factor * (float) (objx1 - objx); drvui->labels[c_pick].label_x[1] += factor * (float) (objy1 - objy); drvui->labels[c_pick].label_x[2] += factor * (float) (objz1 - objz); } else { offset[0] += 5.0f * factor * (float) (objx1 - objx); offset[1] += 5.0f * factor * (float) (objy1 - objy); offset[2] += 5.0f * factor * (float) (objz1 - objz); } Oldx = Mx; Oldy = My; drvui->Str_File_Changed = 1; Fl::redraw (); } return; // } else if (Event & FL_SHIFT && cur_show) { //fprintf(stderr,"pick/moveto\n"); // moveto_atom(Mx,My,w(),h(),drvui->Trans); // return; } else { /* trackball() updates Spin, which we then apply. */ trackball (); qmult (&Spin, &Rotq, &Rotq); } } Oldx = Mx; Oldy = My; changed = TRUE; } else { if (drvui->slab_con[0] > 0. && (Event & FL_SHIFT)) { /* slab changed */ Update_Str (0); drvui->crystalDL = glGenLists (1); Generate_Drawing (0); /* regenerate drawing */ } } /* Tell the window to call draw(). */ if (idle_redraw_ || spinning || changed) { redraw (); } changed = FALSE; } /* Implementation of a virtual trackball. Original code by Gavin Bell, lots of ideas from Thant Tessman and the August '88 issue of SigGraph's "Computer Graphics," pp. 121-129. */ /* Ok, simulate a trackball. Project the mouse positions onto the virtual trackball, then figure out the axis of rotation, which is the cross product of O P1 and O P2 (O is the center of the ball). Note: This is a deformed trackball -- it's a trackball in the center, but is deformed into a hyperbolic solid of rotation away from the center. */ void Tb_Window::trackball (void) { float p1x, p1y, p2x, p2y; float theta, t; XYZ p1, p2, axis, d; QUAT *q = &Spin; if (Mx == Oldx && My == Oldy) { /* Zero rotation. */ q->s = 1.; vzero (q->v); spinning = FALSE; return; } spinning = FALSE; // This is changed by LWF from TRUE to FALSE // Scale the old and new mouse positions to (-1, 1). window_to_tb ((float) Oldx, (float) Oldy, &p1x, &p1y); window_to_tb ((float) Mx, (float) My, &p2x, &p2y); //First, figure out z-coordinates for projection of P1 and P2 to //the deformed sphere. vset (p1, p1x, p1y, tb_project_to_sphere (Tbsize, p1x, p1y)); vset (p2, p2x, p2y, tb_project_to_sphere (Tbsize, p2x, p2y)); // Now the axis of rotation. vcross (p1, p2, axis); // If this is a Shift-SPIN, force it to be either the X or Y axis, // for better control if (Event & FL_SHIFT) { axis[2] = 0.; if (fabs (axis[0]) > fabs (axis[1])) { axis[1] = 0.; } else { axis[0] = 0.; } } // Figure out how much to rotate around that axis. vsub (p1, p2, d); t = vlength (d) * Mscale / 20.0f; if (t > 1.0) t = 1.0; if (t < -1.0) t = -1.0; theta = (float) asin (t); // Return a rotation quaternion axis_to_quaternion (axis, theta, q); } /* Map mouse click mx, my to a more convenient (-1.0, 1.0) range, based on window size. */ void Tb_Window::window_to_tb (float mx, float my, float *x, float *y) { *x = (2.0f * mx) / (float) w () - 1.f; *y = 1.0f - (2.0f * my) / (float) h (); } /* Project an x, y pair onto a sphere of radius r OR a hyperbolic sheet if we are away from the center of the sphere. */ float Tb_Window::tb_project_to_sphere (float r, float x, float y) { float d, t, z; d = (float) sqrt (x * x + y * y); if (d < r * 0.70710678118654752440) { /* inside sphere */ z = (float) sqrt (r * r - d * d); } else { /* on hyperbola */ t = r / (float) sqrt (2.0); z = t * t / d; } return (z); } /* Given an axis and an angle, compute a rotation quaternion. */ void axis_to_quaternion (float *axis, float theta, QUAT * quat) { quat->s = (float) cos (theta / 2.0); vcopy (axis, quat->v); vnormalize (quat->v); vscale (quat->v, (float) sin (theta / 2.0)); } /* Given two rotations, q1 and q2, expressed as quaternions, quaternion multiplication yields the equivalent product rotation. This routine also normalizes the result every COUNT times it is called, to keep error from creeping in. */ #define COUNT 100 void qmult (QUAT * q1, QUAT * q2, QUAT * dest) { XYZ v1, v2; QUAT q; static int count = 0; vcopy (q1->v, v1); vcopy (q2->v, v2); vscale (v1, q2->s); vscale (v2, q1->s); vcross (q1->v, q2->v, q.v); vadd (v1, q.v, q.v); vadd (v2, q.v, q.v); q.s = q1->s * q2->s - vdot (q1->v, q2->v); *dest = q; if (++count > COUNT) { count = 0; qnormalize (dest); } } /* Normalize greatest component, to avoid problems that occur when the component we're normalizing gets close to zero (and the other components may add up to more than 1.0 because of rounding error). */ void qnormalize (QUAT * q) { int which, i; float gr, v[4]; vcopy (q->v, v); v[3] = q->s; which = 0; gr = v[0]; for (i = 1; i < 4; i++) { if (fabs (v[i]) > fabs (gr)) { gr = v[i]; which = i; } } v[which] = 0.; v[which] = (float) sqrt (1.0 - (v[0] * v[0] + v[1] * v[1] + v[2] * v[2] + v[3] * v[3])); /* Check to see if we need negative square root. */ if (gr < 0.0) { v[which] = -v[which]; } vcopy (v, q->v); q->s = v[3]; } /* Build a rotation matrix from a rotation quaternion. */ void quaternion_to_rotmatrix (QUAT * q, float *m) { float w, x, y, z; w = q->s; x = q->v[0]; y = q->v[1]; z = q->v[2]; /* Column major order, used to left multiply points, i.e., P'=M*P */ m[0] = 1.f - 2.f * (y * y + z * z); m[1] = 2.f * (x * y + w * z); m[2] = 2.f * (x * z - w * y); m[3] = 0.; m[4] = 2.f * (x * y - w * z); m[5] = 1.f - 2.f * (x * x + z * z); m[6] = 2.f * (y * z + w * x); m[7] = 0.; m[8] = 2.f * (x * z + w * y); m[9] = 2.f * (y * z - w * x); m[10] = 1.f - 2.f * (x * x + y * y); m[11] = 0.; m[12] = 0.; m[13] = 0.; m[14] = 0.; m[15] = 1.; } float * vnew (float x, float y, float z) { float *v; v = (float *) malloc (3 * sizeof (float)); //(float, 3); v[0] = x; v[1] = y; v[2] = z; return (v); } void vset (float *v, float x, float y, float z) { v[0] = x; v[1] = y; v[2] = z; } void vcopy (float *vsrc, float *vdst) { vdst[0] = vsrc[0]; vdst[1] = vsrc[1]; vdst[2] = vsrc[2]; } void vzero (float *v) { v[0] = 0.0; v[1] = 0.0; v[2] = 0.0; } void vnormalize (float *v) { #if defined(_IEEE) || defined(_IEEE_FP) vscale (v, 1.0 / vlength (v)); #else float l; l = vlength (v); if (l > EPS) { vscale (v, 1.0f / l); } #endif } float vlength (float *v) { return (float) (sqrt (v[0] * v[0] + v[1] * v[1] + v[2] * v[2])); } void vscale (float *v, float f) { v[0] *= f; v[1] *= f; v[2] *= f; } void vmult (float *src1, float *src2, float *dst) { dst[0] = src1[0] * src2[0]; dst[1] = src1[1] * src2[1]; dst[2] = src1[2] * src2[2]; } void vadd (float *src1, float *src2, float *dst) { dst[0] = src1[0] + src2[0]; dst[1] = src1[1] + src2[1]; dst[2] = src1[2] + src2[2]; } void vsub (float *src1, float *src2, float *dst) { dst[0] = src1[0] - src2[0]; dst[1] = src1[1] - src2[1]; dst[2] = src1[2] - src2[2]; } float vdot (float *v1, float *v2) { return (v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2]); } void vcross (float *v1, float *v2, float *cross) { XYZ temp; /* x y z z y */ temp[0] = (v1[1] * v2[2]) - (v1[2] * v2[1]); temp[1] = (v1[2] * v2[0]) - (v1[0] * v2[2]); temp[2] = (v1[0] * v2[1]) - (v1[1] * v2[0]); vcopy (temp, cross); } void Update_Cursor_List (int i) { float dot; char atnum[20]; int n; char cur_name_t[10]; n = drvui->orig_atom_no[i]; strcpy (cur_name_t, ""); if (drvui->cur_reset > -1 ) { if (cur_atom[drvui->cur_reset] > 0) { cur_atom[0] = cur_atom[1] = cur_atom[2] = cur_atom[3] = 0; strcpy (cur_name[0], ""); strcpy (cur_name[1], ""); strcpy (cur_name[2], ""); strcpy (cur_name[3], ""); } } if (cur_atom[1] > 0) dist12 = dist (cur_atom[0], cur_atom[1]); if (cur_atom[2] > 0) { dist23 = dist (cur_atom[1], cur_atom[2]); if (dist12 == 0.0f || dist23 == 0.0f || cur_atom[2] == cur_atom[0]) { ang123 = 0.0f; } else { dot = dot0_3d (s_vert[3 * cur_atom[1]], s_vert[3 * cur_atom[1] + 1], s_vert[3 * cur_atom[1] + 2], s_vert[3 * cur_atom[0]], s_vert[3 * cur_atom[0] + 1], s_vert[3 * cur_atom[0] + 2], s_vert[3 * cur_atom[2]], s_vert[3 * cur_atom[2] + 1], s_vert[3 * cur_atom[2] + 2]); float temp = dot / (dist12 * dist23); if (temp > 1.0f) temp = 1.0f; if (temp < -1.0f) temp = -1.0f; ang123 = (float) (acos (temp) * RAD); } } if (n < 0) { strcat (cur_name_t, "rho"); } else { strcat (cur_name_t, drvui->atoms[n].atom_l); trim_string (cur_name_t, 5); sprintf (atnum, "%d", drvui->atoms[n].sv_atom_n); strcat (cur_name_t, atnum); } if (cur_atom[0] <= 0) { cur_atom[0] = i; strcpy (cur_name[0], cur_name_t); } else if (cur_atom[1] <= 0) { cur_atom[1] = i; strcpy (cur_name[1], cur_name_t); dist12 = dist (cur_atom[0], cur_atom[1]); } else if (cur_atom[2] <= 0) { cur_atom[2] = i; strcpy (cur_name[2], cur_name_t); dist12 = dist (cur_atom[0], cur_atom[1]); dist23 = dist (cur_atom[1], cur_atom[2]); if (dist12 == 0.0f || dist23 == 0.0f || cur_atom[2] == cur_atom[0]) { ang123 = 0.0f; } else { dot = dot0_3d (s_vert[3 * cur_atom[1]], s_vert[3 * cur_atom[1] + 1], s_vert[3 * cur_atom[1] + 2], s_vert[3 * cur_atom[0]], s_vert[3 * cur_atom[0] + 1], s_vert[3 * cur_atom[0] + 2], s_vert[3 * cur_atom[2]], s_vert[3 * cur_atom[2] + 1], s_vert[3 * cur_atom[2] + 2]); float temp = dot / (dist12 * dist23); if (temp > 1.0f) temp = 1.0f; if (temp < -1.0f) temp = -1.0f; ang123 = (float) (acos (temp) * RAD); } } else { float v1[3], v2[3], v0[3], p1[3], p2[3]; int j; if (cur_atom[3] > 0) { cur_atom[0] = cur_atom[1]; cur_atom[1] = cur_atom[2]; cur_atom[2] = cur_atom[3]; strcpy (cur_name[0], cur_name[1]); strcpy (cur_name[1], cur_name[2]); strcpy (cur_name[2], cur_name[3]); dist12 = dist23; dist23 = dist34; } cur_atom[3] = i; strcpy (cur_name[3], cur_name_t); dist23 = dist (cur_atom[1], cur_atom[2]); dist34 = dist (cur_atom[2], i); for (j = 0; j < 3; j++) { v0[j] = s_vert[3 * cur_atom[0] + j] - s_vert[3 * cur_atom[1] + j]; v1[j] = s_vert[3 * cur_atom[1] + j] - s_vert[3 * cur_atom[2] + j]; v2[j] = s_vert[3 * cur_atom[2] + j] - s_vert[3 * cur_atom[3] + j]; } if (dist23 == 0.0f || dist34 == 0.0f) ang234 = 0.0f; else { dot = vdot (v1, v2); float temp = -dot / (dist23 * dist34); if (temp > 1.0f) temp = 1.0f; if (temp < -1.0f) temp = -1.0f; ang234 = (float) (acos (temp) * RAD); } vcross (v0, v1, p1); // perpendicular to plane 1-2-3 vcross (v2, v1, p2); // perpendicular to plane 2-3-4 if (vlength (p1) < 0.1f || vlength (p2) < 0.1f) { torsion_ang = 0.0f; return; } torsion_ang = -vdot (p1, p2) / (vlength (p1) * vlength (p2)); if (torsion_ang < -1.0f) torsion_ang = -1.0f; if (torsion_ang > 1.0f) torsion_ang = 1.0f; torsion_ang = (float) (acos (torsion_ang) * RAD); if (vdot (p1, v2) > 0.0f) // get the sign torsion_ang *= -1.0f; } } DRAWxtl/source/DRAWxtl55/Tb_Window.h0000644000076400001440000000644311267422201016550 0ustar fingerusers// $Id: Tb_Window.h 900 2009-08-13 20:00:45Z larry $ // /* A GL window with a trackball interface. This is a subclass of Fl_Gl_Window that only implements the handle() method to keep track of mouse motions. You subclass Tb_Window and implement draw(), and call the transform() method to orient the scene. */ #ifndef Tb_Window_h #define Tb_Window_h #include #include #include #include #ifndef TRUE #define TRUE 1 #endif #ifndef FALSE #define FALSE 0 #endif /* Handy typedefs for declaring storage of 2- & 3-vectors. */ typedef float XY[2]; typedef float XYZ[3]; /* Routines for the quaternion representation of rotations. [quat.c] */ typedef struct { float s; float v[3]; } QUAT; float *vnew (float x, float y, float z); void vset (float *v, float x, float y, float z); void vcopy (float *vsrc, float *vdst); void vprint (float *v); void vzero (float *v); void vnormalize (float *v); float vlength (float *v); void vscale (float *v, float f); void vmult (float *src1, float *src2, float *dst); void vadd (float *src1, float *src2, float *dst); void vsub (float *src1, float *src2, float *dst); float vdot (float *v1, float *v2); void vcross (float *v1, float *v2, float *cross); void axis_to_quaternion (float *axis, float theta, QUAT * quat); void qmult (QUAT * q1, QUAT * q2, QUAT * dest); void qnormalize (QUAT * q); void quaternion_to_rotmatrix (QUAT * q, float *m); class Tb_Window:public Fl_Gl_Window { public: Tb_Window (int x, int y, int w, int h, const char *l = 0) : Fl_Gl_Window (x, y, w, h, l) { glutInitWindowSize (w, h); glutInitWindowPosition (x, y); init (); } Tb_Window (int w, int h, const char *l = 0) : Fl_Gl_Window (w, h, l) { glutInitWindowSize (w, h); init (); } ~Tb_Window (); /* Set the trackball size and mouse scale. */ void tbsize (float f) { Tbsize = f; } void mscale (float f) { Mscale = 30.f * f; } // Set the initial trackball origin, translation and rotation. void origin (float x, float y, float z); void translate (float *v); void rotate (float *axis, float theta); // Call this from draw() to calculate the view transformation. void calculate (float a[16]); /* Call this when the geometry changes to force a redraw(), or just call redraw(). */ void set_changed () { changed = TRUE; } /* Call idle_redraw(TRUE) to force a redraw() every time idle() is called. It is initially FALSE. */ void idle_redraw (int b) { idle_redraw_ = b; } // XYZ Trans; // total translation private: void init (); int handle (int); void idle (); QUAT Spin; // quaternion incremental rotation float Tbsize; // fraction of window to fill with trackball float Mscale; // mouse movement multiplier ulong Event; // mouse button and modifier keys int Mx; // place where mouse is now int My; int Oldx; // place where mouse used to be int Oldy; int spinning; // if the user did a SPIN int changed; // if the view changed int idle_redraw_; // call redraw() in any case void trackball (); void window_to_tb (float mx, float my, float *x, float *y); float tb_project_to_sphere (float, float, float); }; #endif