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583. MOLECULE: GKS Graphical Display Package
by Dimitrios K. Agrafiotis and Andrew Streitweiser,
Department of Chemistry, University of California,
Berkeley, California 94720 and Henry S. Rzepa,
Department of Chemistry, Imperial College of Science
and Technology, London SW7 2AY, United Kingdom
This program was developed with seven major goals in
mind. It should:
1. Be able to provide interactive graphics of
molecular systems of arbitrary size, as free as
possible of visually distracting approximations
2. Offer a variety of display options
3. Be able to display structural information,
such as interatomic distances, bond angles and
dihedral angles
4. Be highly portable
5. Be easy to use, read and modify
6. Be capable of performing (pseudo) real-time
rotations and vibrations
7. Be able to produce high-quality hard copies.
To achieve machine-independence, the program is written
in standard FORTRAN 77 and uses the Graphical Kernel
System (GKS) graphics interface. GKS provides users
with a common interface to a wide range of graphics
display devices with differing capabilities and allows
the program to be transported unaltered across
computers and installations. Performance and output
appearance, however, may vary from one device to
another.
MOLECULE can generate PostScript¬ page descriptions,
which are programs to be run by a suitable interpreter.
PostScript is a language used to convey a description
of virtually any desired page to a printer, offering a
large variety of graphics operators that help to
produce high-quality hard copies.
MOLECULE is a command-driven system.
FORTRAN 77 (VAX) w/ GKS Graphics
Lines of Code: 3399
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