source: util/src/CalculateDensity.sh.in@ 94ca12

#!@SHELL@
#
# calculates the density of a molecule contained in a espack config file

MOLECUILDER="@bindir@/molecuilder"

if [ -z $1 ]; then
        echo "Usage: $0 <config file>"
        echo "We assume, that there is also an xyz file to the config file."
        exit 1
else
        config=$1
        if [ ! -e $config ]; then
                echo "Config file $config does not exist!"
                exit 1
        fi
fi

# if xyz is missing, call molecuilder to create it
if [ ! -e ${config}.xyz ]; then
        echo "Config xyz file ${config}.xyz does not exist, creating it"
        $MOLECUILDER ${config} -t 0. 0. 0.
fi

mass=`/home/heber/workspace/ESPACK/bin/CalculateMass.sh ${config}.xyz | awk -F" " {'print $3'}`
echo "Mass is $mass atomicmassunit"
boxlengths=`grep ^Box --after-context=3 ${config} | tail -n 3`
volume=`echo $boxlengths | awk -F" " {'print $1*$3*$6'}`
if [ `grep IsAngstroem ${config} | awk -F" " {'print $2'}` == "1" ]; then
        unit="angstrom^3"
else
        unit="atomiclength^3"
fi
echo "Volume is $volume $unit"
density=`units "$mass atomicmassunit / $volume $unit" "g/cm^3" | grep \* | awk -F" " {'print $2'}`
echo "Density is $density g/cm^3"

exit 0