This small program is intended to convert the "stick" spectra produced by
computational methods into synthetic spectra with realistic linewidths.
No graphics is produced, just a file of (x,y) points that must be plotted
using some other means. A sample input file is included in the zip file.
The input file must be called SYNSPEC.INP and the output file is always
line 1: Number of peaks. Only the first field is read, so this is a
good place to include any comments.
subsequent lines: Peak position and intensity (one pair per line). Use
whatever units you want in the output file.
Interactive user input is
1. The desired peakshape (0=gaussian, 1=lorentzian)
2. The linewidth (in whatever units are used in SYNSPEC.INP)
3. The energy (or wavelength) range to calculate in the simulated spectrum
4. The desired interval between successive points
You are free to modify this program to suit your needs, but not to include
it in any copyrighted product. You may distribute it freely as long as this
file is included in the distribution and you demand no compensation.
Karl K. Irikura 5/10/95
National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Please cite or acknowledge this program if you use it to produce