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532. NEWMAN: Graphical Newman Projections
by J. Kao and L. Watt, Philip Morris, U.S.A., Research
Center, P.O. Box 26583, Richmond, Virginia 23261
This program, NEWMAN, is designed to computerize the
process of drawing Newman projections which are
uniformly accepted to present three-dimensional
structural information by organic chemists. A typical
Newman projection may look like the one shown in Figure
1.From a graphic standpoint, a single Newman
projection consists of textual information and two
basic graphic elements, namely a circle to represent
the tail atom and a bar to represent the connections
between axial atoms and attached functional groups.
Two parallel single bars can be plotted to represent
double bonds. This program is specifically designed to
handle both text and graphic (structural) information
as shown in Figure 1 in various combinations.
Figure 1
In designing and developing this program, we have
emphasized program portability and maintenance, on-line
interactiveness and user friendliness. For the novice,
the program provides default values and will prompt for
the minimal information necessary to draw a projection.
The program allows the experienced user to modify the
plots through user commands and even to read a list of
parameters from a file to customize his routine needs.
The program is "friendly" interactive, with the user
comments in plain English words which are quite easy to
remember. The program also has a HELP file to provide
information about user commands. Information is
entered in free format, and the program has certain
validating capabilities.Input entered from the
keyboard may be upper- or lower-case letters, must be
retained for plotting (such as with chemical symbols),
no conversion needs to be carried out.
The program is written entirely in ANSI 77 FORTRAN, and
the textual information is mainly handled using the Al
format to increase machine independence. The FORTRAN
program has to communicate to a graphics device to draw
pictures. To relieve the device-dependent features,
the PLOT-10 IGL from TEKTRONIX has been chosen for this
program. NEWMAN has been developed on both DEC-
20/TOPS-20 and GOULD/UNIX systems; however, it should
easily be installed on other machines or converted for
use with other graphics packages. For further
information, one may refer to the article "An
Interactive Computer Program to Draw Newman
Projections" which appeared in Computers and Chemistry
(1986).
FORTRAN 77
Lines of Code: 1737
NOTE: To utilize NEWMAN, one needs the TEKTRONIX PLOT-
10 Graphics Library. This is not delivered with
the system by QCPE.
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