simulate IR spectra
make install
- Working Rust installation with cargo
The only required argument is the input file with lines of the form
FREQ1 INTEN1
...
FREQN INTENN
See the --help
/-h
flag for other options.
The first line is the only part strictly related to specsim
, but you can use
gnuplot to visualize the results, giving the
output shown below.
specsim -d 5 testfiles/h2o.in \
| gnuplot \
-e 'set terminal pngcairo' \
-e 'set output "/tmp/example.png"' \
-e 'unset key' \
-e 'plot "-" with lines'