srDFT_G2/Big_data/Mixed_core/script.sh
2019-04-02 12:34:52 +02:00

13 lines
242 B
Bash
Executable File

atom=$1
mol=${atom}2
file=$2
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
Eatom=-${Eatom}
Emol=-${Emol}
echo $Eatom $Emol
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
echo $de