/specsim

simulate IR spectra

Primary LanguageRust

specsim

simulate IR spectra

Installation

make install

Dependencies

  • Working Rust installation with cargo

Usage

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.

Example

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'

Example simulated spectrum