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QCMP033. DRAW for the ÆON:032/PC* Coprocessor
Board
by Herbert E. Klei and Jon T. Swanson, Frank
J. Seiler Research Laboratory, and Donn M.
Storch, Department of Chemistry, U.S. Air
Force Academy, Colorado Springs, Colorado
80840
The Æon:032/PC version of DRAW is
functionally identical to the VAX 11/780
version (QCPE 493). The only changes made to
the program were those required to produce
F77 standard FORTRAN code so that it would
compile on the UNIX System V compiler. The
UNIX operating system contains a TEKTRONIX
4105 emulator and a VT100 emulator which are
the two terminals supported under the Æon
DRAW. Plots can be output to either a matrix
dot printer or a plotter which accepts HPGL
commands.
The program draws molecules at about the same
speed as the VAX, with the standard EGA
resolution (640 x 350). The maximum size of
a molecule is 38 heavy atoms and 38 light
(hydrogen) atoms.
The following is a brief synopsis of the
features of DRAW. It can:
1. Read geometries from MOPAC
(QCMP024) .dat or .arc files.
2. Draw structures in Stick, Namod-
like or Ortep form.
3. Draw structures with atoms labeled,
numbered or hidden.
4. Rotate entire molecules or groups
of atoms within molecules using
Cartesian coordinates, Eulerian angles
or about bonds.
5. Obtain information on bond lengths,
angles and dihedrals in the molecule.
6. Edit the geometry file and output
the results.
7. Prepare plots for a dot-matrix
printer or an HPGL plotter.
A HELP utility is on-line for each command.
The following hardware and software are
required to run the Æon:032/PC DRAW:
An IBM PC, XT or AT or compatible with:
1. 256K - 640 Kb of RAM
2. EGA monitor and EGA graphics card
3. 40 Mb or larger hard disk
4. 360 Kb or 1.2 Mb floppy disk
5. DOS 2.xx or higher
6. UNIX System V version 2 release 2
or higher
7. UNIX standard FORTRAN 77 compiler
8. Æon:032/PC coprocessor board
revision B
Very little knowledge of DOS or UNIX is
required, except to set up the DOS and UNIX
partitions on the hard disk and to install
the operating systems and compiler.
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 1400
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