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493. DRAW: Molecule Drawing Program (Version 2.0)
by Donn M. Storch, Department of Chemistry, U.S. Air Force Academy, Colorado Springs, Colorado 80840 DRAW Version 2.00 (QCPE 493) extends the basic capabilities of the original and provides new functions and new support capabilities. The original capabilities of DRAW allowed one to edit molecular geometry descriptions which were then used to automatically create data files which work with MOPAC. The results of MOPAC calculations--either in archive files or output files--could be displayed and the geometry rotated to any orientation. Finally, the desired orientation could be saved or immediately be transformed to a high-resolution ORTEP representation for output to a suitable printer/plotter device. The basic capabilities of DRAW are now extended to accept IRC and DRC output files and other output files from MOPAC (version 3.20 and higher; although DRAW will still handle most of the older versions of MOPAC). Various DRAW commands have been modified to handle these files more efficiently. New INFORMATION commands extend the basic inquiry capability for all input files. The total accumulated rotations can be saved and used later to return to a specific orientation. New EDIT commands alter the tree text lines in a MOPAC data file; thus a user need not learn how to use file editors on every computer. Other EDIT commands provide for the merging of two or more data files to create a new combined geometry description. New DRAW functions include the display of vibrational modes resulting from MOPAC force calculations. The graphic representation of any molecule with arrows can be rotated to any orientation. Currently, these are available only for stick drawings. New support capabilities include support for many different types of graphics terminal, e.g., Retro- graphics-modified terminals, DEC VT-240, DEC VT-241, DEC GIGI (and other REGIS types), Tektronix 4105 (and other 41xx models), DEC LA-50 and MPI model 99 printers. Finally, DRAW provides support for HP plotters. Plotter support is at the primitive level and does not require advanced character sets. The plotter code will produce multi-color output. DRAW is written in standard FORTRAN 77 on a VAX computer and can easily be ported to other machines. DRAW is fully compatible with MOPAC, version 5.00. All functions are described in the manual and in an on-line HELP facility. NOTE: Distribution is in VAX COPY format. FORTRAN 77 (VAX 11/780) Lines of Code: 14041 |