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