Creates a .csv file of computed Raman intensities and frequencies from a Gaussian output file.

ramanparse

#!/usr/bin/env bash
# generates comma-separated list of raman frequencies and intensities from
# Gaussian output file.

if [[ $# > 0 ]]
then
    egrep '(Frequencies|^ Raman )' $1 | awk '
    {
    if ( $1 == "Frequencies"){
        a = $3
        b = $4
        c = $5
        }
    else {
        freqs[a] = $4
        freqs[b] = $5
        freqs[c] = $6
        }
    }
    END {
        print "Frequency,Intensity"
        for (freq in freqs) {
            print freq "," freqs[freq] 
        }
    }
    ' | sort -g
else
    echo 'Enter a file to parse'
fi