This tape contains the source FORTRAN code for the TABLES program (V 2.0) The executable file is also here, and should be able to run on your VAX without any problem. If you need to recompile and/or relink, here is how to do it: $ FORT TABLES !PARAMS.INC is required. It's on the tape, too $ LINK TABLES To run the program just type RUN TABLES. It will prompt for all necessary information. The only required input file is a space group file. 76 example files (enantiomorphic space groups) are on this tape. There will be two output files (default CELL.PIX and SYMOPS.PIX) which can be displayed using GRAMPS. Use the GRAMPS GET command. TABLES will optionally read a motif file in one of three formats and output a file in Cambridge Crystal file format. This file cannot be displayed directly using GRAMPS. There are two sample input files, one in MSF format (local to Abbott) and the other in Cambridge format. These files are called 1NAL.MSF and 1NAL.CDB. They are there as examples for you. The input file you use must be in orthogonal coords. You may also output a GRAMPS .PIX file containing the crystal packing of the motif for that space group. There are files which can be use to verify that TABLES is running correctly at your site. The file EXAM1.COM will run TABLES to produce four output files: CELL.PIX, SYMOPS.PIX; SPG2.PIX and SPG2.CRY (packing files). There will also appear a scratch file (SPG1.CRY) wich is a temporary file for TABLES containing the cell constants, the symmetry operators and the fractional coordinates of the motif in the asymmetric unit. This file can be used directly as input in the updated version of TABLES (named TABLAS; see below). These files should be identicals to the ones included in the export tape having the corresponding names. SAMPLE.RUN is output from my run of EXAM1.COM. If your files do not exactly compare with the files on the tape, then TABLES is not running correctly at your site. *************************************************** PLEASE NOTE THAT THE CORRECT SPACE GROUP FOR 1NAL SHOULD BE P21/C. HOWEVER, SINCE THE EXPORT TAPE ONLY PROVIDES DATA FILES FOR THE ENANTIOMORPHIC SPACE GROUPS THIS PARTICULAR ONE IS NOT AVAILABLE AND THE TEST IS RUN WITH P21 (B-CHOSEN AS THE UNIQUE AXIS). YOU COULD EASILY SET UP YOUR OWN DATA FILE FOR P21/C WITH VERY LITTLE EFFORT. ************************************************** Also available in this export tape is version 2.1 of TABLES, here called TABLAS to avoid confusion. It is completely analogous to TABLES except for one thing. There is a path in the program by which one can skip the generation of the CELL and SYMOPS files and go directly to generating the crystal packing from a Cambridge Data Bank file (in fractional coordinates) containing the cell constants and the symmetry operators. This program, however, does not output GRAMPS compatible (.PIX) files. The files ALALA.MSF and ALALA.CRY can be used to test this version (VER 2.1) of the program and the alternative pathway in the following manner. Use directly the file ALALA.CRY as input to TABLAS to generate the crystal packing. The output should be identical (assuming you chose identical options for the packing) to the one you would obtain by running ALALA.MSF as a motif after generating the AACELL.MSF and AAOPS.MSF files. Example output for the two latter files are provided in I4CEL.MSF and I4OPS.MSF. Except for the order of the symmetry operators and the number of the atoms (which is irrelevant) the scratch file AASPG1.CRY, produced by the full run of TABLAS, should be identical to the file provided ALALA.CRY. You can use the file EXAM2.COM to execute TABLAS generate AACEL.MSF (cell) AAOPS.MSF (operators), AASPG1.CRY (essentially identical to ALALA.CRY) and AASPG2.CRY. This second file should compare exactly with AAXTAL.CRY when using the option that generates only the unit cell and allowing for the molecules outside the cell to be brought in. ****************************************************************************************** Two simple motifs (a triangle and a number seven) are also provided in this tape to test complex packing in high symmetry space groups. They are in MSF format. Also provided are the coordinates (in both .MSF and .CDB format) of a natural compound name Ginkgolide (Space Group P1) Acta Cryst. (1986) C42,1759-1762. ******************************************************************************** Based on this export tape you can make your own choice as to how to display the three separate image files in your computer graphics environment. Use TABLES and display the output files with GRAMPS or use TABLAS and adapt the output files to your own graphics display system (s). ******************************************************************************** Let's try to visualize and manipulate the space group information of the TABLES in stereo and in three dimensions. !!! Good Luck !!!. If you have problems, suggestions and/or compliments you can find me at: Cele Abad-Zapatero Protein Crystallography Laboratory D-47E AP-9A Abbott Laboratories Abbott Park, Il., 60064 Phone: (312)-937-0294