STRUVIR = STRUPLO (91) to VRML beta-4 test version April, 1998 By A. Le Bail See the tutorial at : http://fluo.univ-lemans.fr:8001/vrml/struvir.html ====================================================================== HYSTORY of this version +++++++++++++++++++++++ STRUPLO is the R.X. Fischer free structure drawing program recognizing tetrahedra and octahedra R.X. Fischer, J. Appl. Cryst. 18 (1985) 258-262 Augmented by A. Le Lirzin, 1989 (COLO, PRES, BZRR) for the recognition of other polyhedra and by D. Kassner, 1990 (RES, NRES in PARA, incorporation of Burzlaff routine in SPGR, logic of VIEW and ROTA, addressing in SHAD, reorganization of COMMON-block structure). Received at MSU 17Aug92, via Tim McCarthy from Giaquinta at MIT. M.S.U. writeup by Donald L. Ward from the original by W. H. Baur. Received at Laboratoire des Fluorures March 1996, via D.L. Ward by A. Le Bail HPGL and VRML capabilities added. Version enhanced with output for Povray by Mark Koennecke, July, 1996. See his comments at the end of this file. New version compiled with Digital Visual Fortran - April 1998 This version compatible with the VRML 2 viewer Cosmo Player 2 ====================================================================== INTRODUCTION STRUVIR is a converter of STRUPLO (R.X. Fischer) data files into VRML (Virtual Reality Modeling Language) .wrl files for 3D visualization. (Netscape+Live3D or VRweb, or any Internet browser equipped with a VRML plug-in, or any standalone VRML viewer enabling two-sided lighting of faces...). IMPORTANT: Your old datafiles working for STRUPL91 work for STRUVIR too ! There has been no change on entries apart the file should be a .dat instead of a .inp file. All the previous STRUPLO capabilities in preparing output files for drawing structures are available for HPGL and POSTSCRIPT. An output for POVRAY differenciated the beta 3 version from the beta 2 (thanks to Mark Koennecke). The beta 4 has some bugs corrected (for instance spheres were not drawn if polyhedra had not been found - this has been corrected). STRUVIR is built from a STRUPLO basis modified without permission, following the Academic tradition which allows not reinventing the wheel each day. In this case, the wheels are the STRUPLO polyhedra recognition algorithm, thanks to R.X. Fischer and A. Le Lirzin, and VRML of course. So my job was only to combine them. Were the changes sufficient for changing the name ? You may decide : STRU for STRUCTURE in STRUPLO and VIR for VIRTUAL in VRML. The VRML part is working better than the PS/HPGL drawing part in most cases. The latter part may crash when the former do the job. Hardware The current version is 32 bits and works on MS WINDOWS 95 and probably (but not tested) on MS WINDOWS NT. Note that the FORTRAN 77 source is available and should compile on any machine. This is a project of CCP14 to include STRUVIR in its program base. How to (MS WINDOWS 95) Install : unzip struvir.zip Run : Double-click on STRUVIR.EXE and follow the instructions : give the data file name without the .dat extension and decide if you really want the drawing. Entry A conventional STRUPLO (91) file (*.dat). Many such files are delivered with the package. Output files If name.dat was your entry file prepared as below for a STRUPLO typical file, then STRUVIR will create : struvir.imp ASCII file containing some useful informations like distances and angles. It will be necessary to edit this file in order to verify if distances choosen for finding polyhedra are correct. po.wrl the VRML file for polyhedra 3D view. Actually, are recognized polyhedra having 3 to 12 vertices. Spheres may be obtained by the STRUPLO CIRC option. They are all with a 0.5 Angstrom radius. wi.wrl the VRML file for wireframe 3D view. struvir.hgl a 2D HPGL (HP7475) drawing that you may see with a HPGL viewer or insert into MS WORD 2 or 6 using the convenient image format (HGL). From MS WORD, you may also export the drawing to the clipboard and get it with Paintbrush as a .bmp file, export to Lview31 and change to a .gif or a .jpg.... etc.. struplo.xyz the entry file for the PSPLOT program creating struplo.ps for Postscript output struplo.pov the entry file for Povray COLORS You may play with colors at two independent levels for the HPGL/PS outputs and VRML/Povray outputs. VRML/Povray: Twenty colors are available. The choice is made by playing on the atom name order. The following example has 3 different kind of atoms CO (Co), S and O. They will be attributed colors number 1, 2 and 3 respectively. If polyhedra (octa or tetra) are recognized around CO, they will be drawn with color attributed to CO (not the color attributed to O). Changing colors is possible by changing the atoms order. TITL COSO4 H2O C2/C CELL 6.963 7.580 7.470 90. 116.30 90. SPGR C 2/C FORM 4 VIEW 0 1 0 XYZR -0.25 2.25 -0.25 2.25 -0.25 2.25 OCTA 90 20 2.05 0.25 TETR 109. 20. 1.5 0.2 PARA 1 1 1 1 1 1 1 2.6 END CO 1 0.25 0.25 0.0 Color 1 S 1 0.0 0.093 0.25 Color 2 O 1 0.203 -.017 0.362 Color 3 O 2 0.021 0.196 0.104 Color 3 O 3 0.0 0.615 0.25 Color 3 For instance if you want SO4 tetrahedra drawn with color 4, and CoO6 octahedra with color 5, this is possible by : OA 1 0.203 -.017 0.362 Color 1 OB 2 0.021 0.196 0.104 Color 2 OC 3 0.0 0.615 0.25 Color 3 S 1 0.0 0.093 0.25 Color 4 CO 1 0.25 0.25 0.0 Color 5 Compare the results from files CSO4H.DAT and CSO4H2.DAT It will be difficult, but not impossible to play with more than 5 colors with this example. And the 20 colors (care no more) are : R G B 1 Blue sky 0.0 1.0 1.0 2 Green light 0.5 1.5 0.0 3 Red pyrope 1.0 0.1 0.5 4 Yellow 1.0 1.0 0.0 5 Blue grey 0.6 0.6 1.0 6 Orange 1.0 0.6 0.0 7 Purple 0.5 0.0 0.5 8 Brown 0.5 0.3 0.0 9 Blue-green-dark 0.0 0.5 0.5 10 Red 1.0 0.0 0.0 11 Green 0.0 1.0 0.0 12 Blue 0.0 0.0 1.0 13 Pink 1.0 0.0 1.0 14 Red dark 0.5 0.0 0.0 15 Green dark 0.0 0.5 0.0 16 Blue night 0.0 0.0 0.5 17 Red wine 0.5 0.05 0.25 18 White 1.0 1.0 1.0 19 Grey 0.5 0.5 0.5 20 Black 0. 0.0 0.0 Colors for HPGL and PS output are those defined in the STRUPLO 91 manual below. TO DO Implementation of more efficient capabilities will be done only if there is some interest from users. The .exe was created by MSVC++2.00 from the C source obtained by applying f2c to the FORTRAN source (using libi77.lib, libf77.lib and f2c.h). Sources may be obtained for free. So why not to improve the program by yourself and to propose your version as a freeware with sources (you may not like colors I have selected, for instance...). Interesting changes could be : -automatic recognition of other coordinations >12 -different sizes for spheres as it is possible for circles -ball and stick and other rendering -optimization of VRML 1 enabling more viewers to show something -introducing VRML 2 -allowing labelling -making a better manual in HTML -..... Possibly there could be different kinds of problems. The .dat files delivered with STRUVIR.ZIP have been tested and visualized successfully with the VRweb and Live3D viewers. This is unsufficient for claiming bug absence. Particularly, the coherency of shading according to light sources has not been checked : the drawing is sometimes 'bizarre' as stated by some pre-beta testers. Viewers like Cosmo Player from SGI and the Microsoft VRML Add-in will not give good results essentially because the STRUVIR VRML output is not well optimized. Only those viewers enabling two-sided face lighting in VRML 1 should be used. Also, you may find that 'flat shading' renders better the VRML STRUVIR files than 'smooth shading'. At least, respect the limits : 1000 polyhedra, 6000 atoms, 20 colors, 150 atoms around one atom in distance calculation... Non respect may lead to crash in some cases although the program should stop by itself with an explanation for the user. BUGS CORRECTION March, 01 1996 : was not possible to obtain more spheres than atoms involved in polyhedra. March, 27 1996 : Live3D under Windows 95 loaded the .wrl files then Netscape 2.0 crashed ! Nothing such happened under Windows 3.11. A ",-1" was lacking somewhere. July, 11 1996 : A. J. Holland during his work for including executables of STRUVIR for various platforms in the CCP14 suite found that some data files produced crash on DEC ULTRIX, ALPHAVMS an VAXVMS only. The 2002 FORMAT in the subroutine WRITE produced sometimes lines exceeding 132 characters. July, 26 1996 : added one line in the documentation. ALL CHARACTERS IN UPPERCASE Care to respect exactly the way the commands are defined in the documentation. Thanks to Mark Koennecke. ADVICES FOR SOME UNSOLVED PROBLEMS In option CIRC, prefer small sizes like CIRC 0.03 CS instead of CIRC 0.30 CS (the hgl file will give Cs atoms as points but the .wrl files will be OK, otherwise nothing may work because STRUPLO has problems -apparently- with superposed circles...). Sometimes polyhedra may appear uncomplete when the range selected by the XYZR option is small. There is a simple way to deal with this bug in VRML. The .wrl ASCII files may be edited and the uncomplete polyhedron may be easily recognized and deleted. Data concerning each polyhedron in po.wrl begin by a comment line like the following : # POLYHEDRON 46 YB Material{diffuseColor .000 1.000 1.000 specularColor 0.5 0.5 0.5 shininess 0.2 } Coordinate3{point[ -.101 5.419 2.710, 1.762 4.065 4.133, .......etc 2, 6,-1, 1, 7,-1, 4, 7,-1 ]} # POLYHEDRON 228 YB Material{diffuseColor .000 1.000 1.000 .....etc # POLYHEDRON 39 YB ......etc SO you have just to delete the undesired polyhedron. Numbers 46, 228, 39 etc are those easily found in the atom list in the output file struvir.imp Have Fun and Good Luck, A. Le Bail Laboratoire des Fluorures CNRS URA 449 Universite du Maine 72017 Le Mans Cedex FRANCE Email armel@fluo.univ-lemans.fr Home Page http://fluo.univ-lemans.fr:8001/ ====================================================================== Following is the STRUPLO 91 manual slightly modified to fit with STRUVIR: ====================================================================== TABLE OF CONTENTS page RUNNING THE PROGRAMS . . . . . . . . . 1 DETAILED INPUT DESCRIPTION . . . . . . . 2 A) INSTRUCTIONS . . . . . . . . . . . 2 B) ATOM PARAMETERS . . . . . . . . . . 9 C) EXAMPLES . . . . . . . . . . . . . 10 D) FILES AND I/O ASSIGNMENTS . . . . . 34 - - - - - - - - - - - - - - - - - - - - - - RUNNING THE PC PROGRAMS To run STRUVIR, one first creates an initial name.dat data file (see DETAILED INPUT DESCRIPTION, below) necessary to prepare specific drawing. The name.dat file should be on the same directory as the executable STRUVIR.EXE. Then, either run STRUVIR with the command STRUVIR if you are in a DOS box opened in the appropriate directory or double click on STRUVIR.EXE from the file gestionnaire. Then you will be prompted to give the data filename 'name' without the .dat extension. STRUVIR then reads the name.dat file and creates the printable output file struvir.imp, the wireframe VRML file wi.wrl, the polyhedra VRML file po.wrl and the struplo.pov output for Povray. You will have the option to create or not the generic plot file struplo.xyz for PS output and the HPGL plot file struvir.hgl. Then, four possibilities are offered for drawing : 1 - Open either the wi.wrl or po.wrl files by your favourite VRML viewer, play with the 3D view, select a 2D projection, save it by a sreen copy after having choosen the maximum monitor resolution (800x600 is sufficient for preparing the view, 1280x1024 or more is better for saving the choosen 2D projection). Then the saved sreen copy may be pasted inside your preferred graphics software for manipulation (Lview31 and so on or better), stored as .gif or .jpg, etc. 2 - Run PSPLOT with the command PSPLOT This reads the struplo.xyz file and creates the PostScript plot file struplo.ps which can be printed by a PostScript printer to produce the actual hard-copy drawing. For instance you may type in a DOS box: TYPE PSPLOT.PS > LPT1 3 - Insert struvir.hgl in MS WORD2 or WORD6 as an image or in a HPGL viewer and print or save. You may select all and copy to the clipboard, then paste in Lview31 or any software you may want. 4 - Use the struplo.pov file to create an artistic drawing by Povray. STRUVIR Instructions --------------------- (page 2) DETAILED INPUT DESCRIPTION The input of all data is in free format. Numbers or symbols are separated by blanks, typed in any arbitrary column between columns 5 and 80. The first four columns of the instruction data are reserved for options specifying the type of instruction. Any text in the first four columns, other than the options listed here, will be ignored. Numbers can be given as integer, floating point, or floating comma numbers; all three types will be transformed to floating point numbers. Atom parameters may be given in free format or fixed format as described below. WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING : ALL CHARACTERS IN UPPERCASE (ex: TITL, CELL, SPGR, SYMM, PARA ...) INCLUDING ATOM NAMES (ex: H, LI, BE, AL, CO... not h, Li, Be, Al, Co). INCLUDING SPACEGROUPS (ex: P M M M, C 2/C, F D 3 M...) TYPICAL EXAMPLE FILE : TITL COSO4 H2O C2/C CELL 6.963 7.580 7.470 90. 116.30 90. SPGR C 2/C FORM 4 VIEW 0 1 0 XYZR -0.25 2.25 -0.25 2.25 -0.25 2.25 OCTA 90 20 2.05 0.25 TETR 109. 20. 1.5 0.2 PARA 1 1 1 1 1 1 1 2.6 END CO 1 0.25 0.25 0.0 S 1 0.0 0.093 0.25 O 1 0.203 -.017 0.362 O 2 0.021 0.196 0.104 O 3 0.0 0.615 0.25 A) INSTRUCTIONS --------------- The sequence of instructions is arbitrary except that TITL and END must be the first and last options, respectively, followed by the atom parameters. 1. Heading comment Option : TITL text Default: TITL (blank) Up to 40 characters can be plotted as a heading. TITL must be the first option, even if the text is left blank. Subsequent lines, starting with TITL, are without action and can be used as comments. 2. Output control (some are obsolete in STRUVIR : take the default options, do not put any MODI line) Option : MODI D PA1 PA2 AR1 AR2 OR1 OR2 Default: MODI 1 0 0 28.8 21.6 0 0 D - selects the plotting device. D is not used in the STRUPLO version of June 86. This can be modified by the user in subroutine DRAW where D has the variable name ID. PA1 PA2 - are length and width of the paper; these parameters are only needed for the PAGE call in the DISSPLA software. AR1 AR2 - are length and width defining the plotting area. The plot will be scaled with regard to these parameters. OR1 OR2 - are coordinates in cm (or inches) to translate the plot. This usually will cut off the plot, but might be desired in special cases. In most cases this option can be omitted; default values can be changed in BLOCK DATA if necessary. Only if the plot output will be sent to different devices (plotter, laser printer, etc.) will parameter D need to be given. STRUVIR Instructions --------------------- (page 3) 3. Plot specification Option : PARA A B C D E F G H I J Default: PARA 1 1 1 1 1 1 1 3.2 0 0.01 A - Scale factor The plot is scaled to the full width of the paper, leaving a margin for the heading. The width of the paper is defined in AR1 and AR2 in BLOCK DATA, or as specified with option MODI. Scale factors > 1 will cut off the drawing, but might be desired in special cases. B - Index for center in origin = 0 no center in the origin = 1 centrosymmetric with center in the origin C - Index for outlines of unit cell = 0 no outlines = 1 outlines are drawn The present version of the program does not check overlaps of the outlines with polyhedra or spheres. It might be necessary to draw the outlines of the parallelepiped by hand if the view direction is not parallel to one of the crystallographic unit vectors. D - Index for type of representation = 0 skeleton model This representation, often used for framework structures, shows only the connections between the centers of neighboring polyhedra. = 1 polyhedral representation Tetrahedra and octahedra are sought by the program within the limits given in options TETR and OCTA. All polyhedra are hatched with equidistant lines parallel to that edge of the triangle which is opposite the vertex with the highest Z-coordinate. In this way the density of hatching illustrates the inclination of a polyhedral face. E - Index for tetrahedra = 0 no tetrahedra = 1 tetrahedra are sought and drawn within the values given in option TETR. The default values correspond to average Si-O distances. F - Index for octahedra STRUVIR Instructions --------------------- (page 4) = 0 no octahedra = 1 octahedra are sought and drawn within the values given in option OCTA. The default values correspond to average (Na,Ca)-O distances If lines are drawn belonging neither to tetrahedra nor octahedra, the default parameters have to be changed in option TETR or OCTA. G - Index for program execution = 0 only tables with atomic coordinates and distances and angles are printed, no plot is produced. = 1 tables with atomic coordinates and distances and angles are printed and a projection of the crystal structure is drawn. H - Maximum value for interatomic distances to be calculated If more than 100 distances up to the value H are calculated, the execution of the program will be terminated. In this case the maximum distance should be given a lower value. I - Retrace parameter NRES Outlines of polyhedra and circles are plotted 2*NRES+1 times with a distance given by RES (see J). J - Retrace displacement RES This value is multiplied by the scale factor. 4. Cell constants Option : CELL a b c alpha beta gamma Default: CELL 10 10 10 90 90 90 The cell constants are expected in Angstroms and degrees. 5. Space group symbol Option : SPGR space group symbol Default: SPGR P1- This is interpreted by Burzlaff's (Erlangen) symmetry interpretation routine. The centricity parameter B of PARA is overridden. The generated symmetry operations and Bravais translations can be found in the output file. WARNING: Any SYMM input, that is input after this, is added to the generated symmetry operations. STRUVIR Instructions --------------------- (page 5) 6. Symmetry operators Option : SYMM symmetry operators Default: SYMM X,Y,Z To be used only if the choice of origin is different from the one generated by the Burzlaff routine. Each line begining with SYMM contains several operators separated from each other by a semicolon. The last symbol in a line must not be a semicolon. Translations are given as fractions (1/2, 2/3 ...). The identity operator x,y,z and centrosymmetric counterparts are not required. The syntax is consistent with the syntax in International Tables for Crystallography. 7. Format for atom parameters Option : FORM A Default: FORM 4 A format index; note that in all cases the atom name is read in A2,I2. = 1 reads a SHELX parameter file (not instructions) including FVAR and interprets constraints. This part of the program has been taken from the 1983 version of STRUPLO and could not be tested in the current form. Check carefully for possible errors! = 2 Format (2A1,I2,26X,3F10.6) corresponding to the input format of the atomic parameters in the least-squares program ORFLS. = 3 Format (2A1,I2,3F10.6) = 4 Free format An atom name consisting of two letters is expected in the first two columns, followed by a sequence number and the X,Y,Z-coordinates. 8. View direction Option : VIEW X1 X2 X3 Y1 Y2 Y3 Default: VIEW 0 0 1 0 0 0 VIEW can be used to specify a view direction. X and Y are coordinate triples, where the vector defining the view direction is given by the difference X-Y: it points from Y to X. If Y is not given, the zero vector 0,0,0 is assumed. The space diagonal of a unit cell, for instance, would be defined by VIEW 1 1 1 . STRUVIR Instructions --------------------- (page 6) VIEW automatically performs a rotation around the view direction (Z-axis, see ROTA), that brings the longest projection of the edges of the view range (given by CELL and XYZR) parallel to the X-axis, thus resulting in a landscape format picture. 9. Rotation Option : ROTA A B C Default: ROTA 0 0 0 A - are rotation angles around the orthogonal axes X,Y,Z, B - with the origin in the lower left corner, X pointing C - right, Y pointing up, and Z sticking out. The sense of rotation is righthanded for X and Z and lefthanded for Y as shown in the following graph. y | | <<<<< | | | <<<< V z ^______V_____x ^ V V initially Z is parallel to the crystallographic c-axis Y is the trace of the crystallographic b-axis in the plane perpendicular to Z X is parallel to Y x Z but this is changed by VIEW and ROTA Multiple ROTA commands are accumulated. This means each ROTA command is applied to the view of the structure, as it exists at this stage. If a VIEW instruction is given, rotations start from the directions given by that instruction. VIEW always takes precedence over ROTA. WARNING: This is true, even if ROTA commands physically precede the VIEW command. STRUVIR Instructions --------------------- (page 7) 10. Filecodes Option : FILE A B C Default: FILE 3 4 6 A - input file for all instructions B - output file for coordinates, distance table C - screen unit for some informational output Default values can be changed in BLOCK DATA for IO1, IO2, IO3. Note that a change in parameter A only affects those instruction lines which follow after FILE. 11. Range in X, Y, and Z directions Option : XYZR A1 A2 B1 B2 C1 C2 D1 D2 E1 E2 F1 F2 Default: XYZR calculated by program All data given here refer to the unit vectors of the unit cell. A1 A2, B1 B2, C1 C2 are minimum and maximum range (X,Y,Z) for polyhedra, D1 D2, E1 E2, F1 F2 are the X,Y,Z components for the range in which circles are to be drawn defined in CIRC. The range for the circles must lie within the range for the polyhedra. If only the range for the polyhedra is given, this range will be taken also for the circles. 12. Circle specifications Option : CIRC R N1 N2 N3 ... Default: no circles R - Radius [A] N1 - Atom names consisting of two letters corresponding to ... the names of the atomic parameters. 'CIRC 0.8 NA CA' draws sodium and calcium atoms as circles with radius 0.8 A. The symbols listed in one line refer only to one radius which is always the first number in option CIRC. Up to 10 different radii (= 10 options CIRC) are accepted. If circles appear not to be drawn completely, change RES and NRES in PARA. 13. Tetrahedra specifications Option : TETR A B C D Default: TETR 109 20 1.62 0.2 A - tetrahedral angle B - angle tolerance C - mean distance from central atom to coordinated atoms D - tolerance for C STRUVIR Instructions --------------------- (page 8) Tetrahedra are sought and drawn with distances between central atom and vertices of C+-D [A] and angles between central atom and two vertices of A+-B [deg]. 14. Octahedra specifications Option : OCTA A B C D Default: OCTA 90 20 1.97 0.4 A - octahedral angle B - angle tolerance C - mean distance from central atom to coordinated atoms D - tolerance for C Octahedra are sought and drawn with distances between central atom and vertices of C+-D [A] and angles between central atom and two vertices of A+-B [deg]. 15. Exclusion of atoms Option : OMIT A B C D ... Default: OMIT no atoms are excluded A B C D ... refer to the numbers in parentheses in the output list on unit 6. If the numbers follow each other in direct sequence they may be given as A -B, where A and B are the first and last numbers in this sequence. With instruction 'OMIT 9 15 -18 23 26' atoms with sequence numbers 9, 15, 16, 17, 18, 23 and 26 are are excluded from the parameter list and will not be drawn. If an excluded atom belongs to a polyhedron the whole polyhedron will be omitted. 16. Hatching polyhedra Option : SHAD NL N1 N2 N3 ... Default: SHAD 9 1 -H(8) With this option the number of lines NL for the hatching of a polyhedral face can be chosen. If NL is negative, all polyhedra are left blank. NL from 0 to 20 gives the number of lines per face of the polyhedra N1 N2 N3 ... These numbers refer to the numbers of the central atoms. For explanation of the syntax, see 15. STRUVIR Instructions --------------------- (page 9) 17. Color specifications (not applicable to VRML output) Option : COLO N1 C1 N2 C2 N3 C3 ... Default: COLO pen 1 (normally black) N1 - Atom name consisting of two letters corresponding to the name of the atomic parameters C1 - Pen number corresponding to atom name N1 ... "Pen" colors used by PSPLOT are: 1=black, 2=grey, 3=red, 4=green, 5=blue, 6=magenta, 7=yellow, and 8=orange. 18. Perspective distance Option : PERS D Default: PERS infinite distance (parallel projection) D - distance from the origin to the observer's eye [A] 19. Bizarre polyhedra, i.e., not tetrahedra nor octahedra Option : BZRR R N Default: BZRR no such polyhedra R - radius of sphere within which neighboring atoms are searched N - Atom name consisting of two letters corresponding to the names of the atomic parameters A maximum of 5 BZRR instructions is allowed 20. End of instruction list Option : END no default option B) ATOM PARAMETERS ------------------ STRUPLO expects 5 values per atom a) atom name (one or two letters in UPPERCASE : CO for Cobalt, not Co) b) atom label (any number < 100) c) fractional coordinates (X, Y, Z) Only the atoms in the asymmetric unit are required. The format for the atom parameters is specified by the FORM option (see page 5). The default is "free format". STRUVIR Instructions --------------------- (page 10) C) EXAMPLES ----------- Many examples of the use of STRUVIR are stored in the STRUVIR.ZIP release. Most of them and more may be viewed at the URLs: http://fluo.univ-lemans.fr:8001/vrml/vrml.html http://fluo.univ-lemans.fr:8001/vrml/struvir.html Carefully examine the drawings and data files to better understand the various uses of the options in STRUVIR. ------------------------------------------------------------------- ------------------------------------------------------------------- ------------------------------------------------------------------- Comments from Mark Koennecke about his Povray implementation in Struvir. ------------------------------------------------------------------- I have added output for the Povray raytracer to Struvir. After running struvir there will be an file "struvir.pov" in your directory which contains your crystal structure ready to be rendered with povray. Please understand the limitations: struvir can provide you with a convenient way to get crystal structures into povray but cannot make a art of it. Creating artwork from struvir's output is up to you. The file you will get contains: A set of declare statements, one for any of the 20 struvir colors each. Polyhedra use these declares as their texture information. The distribution of the textures on the polyhedra follows the same rules as colours in struvir. That is: if a polyhedron has color 1 in struvir it has texture declare one in the file etc. This way you can modify the texture information of whole groups of polyhedra by just modifying those declare statements. Please note that povray seems to be unable to cope with mutiple levels of declare. I.e. if you want to use one of povrays predefined textures you'll better copy the definition text from the include file into the declare statement. After this you'll find a default light source and a default camera, looking down z, some distance from the crystal. Following this, the polyhedra are given. Each one as a union consisting of several triangles. At the end of the file all the spheres are given. Just a tip: if you want to move or scale your complete crystal structure in you scene enclose the whole polyhedron and spheres bit with a union and specify the necessary transforms at the end. Povray output is for povray-2.2 as at the time of writing povray-3.0 is not yet available on a unix. I tested the povray stuff with most of the example .dat files provided by Armel and got reasonable pictures. However as usual: NO WARRANTIES OF ANY KIND ARE GIVEN. YOU ARE ON YOUR OWN WITH THIS. Warning: Neither struvir, nor povray are programs for the either crystallographically or computationally challenged! Enjoy Mark Koennecke Mark.Koennecke@psi.ch ====================================================================== Finally povray-3.0 accepts the struplo.pov files too. (ALB).