13 lines
242 B
Bash
13 lines
242 B
Bash
|
|
||
|
|
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
|