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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
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