calc-deformation-density.sh

#!/bin/bash
# Three arguments: AB folder, A folder, B folder
set -e

function split_convert() {
   pwd
   if [ -f $1.cube ]; then
      echo "$1.cube exists, skipping CHGCAR conversion!"
   else
      echo "Converting CHGCAR to $1.cube."
      chgcar2cube.py CHGCAR -o $1 -v --volume
      echo "... done."
   fi
}

#check number of args
if [ "$#" -ne 3  ]; then
   echo "I need 3 arguments!"
   exit 1
fi

#loop over args
for var in "$@"
do
   if [ ! -d $var ]; then
      echo "$var is not a directory"
      exit 1
   fi
done


root=${PWD}

one=${1##*/}
if [ -z $one ]; then
   one="AB"
fi
echo "$one"
cd $1
pwd
split_convert $one
cd $root

two=${2##*/}
if [ -z $two ]; then
   two="A"
fi
echo "$two"
cd $2
split_convert $two
cd $root

three=${3##*/}
if [ -z $three ]; then
   three="B"
fi
echo "$three"
cd $3
split_convert $three
cd $root

echo "Calculating Total Deformation Density."
#A+B
sumCube.py -f $2/$two.cube $3/$three.cube -o tmp.cube
#AB-(A+B)
sumCube.py -f $1/$one.cube tmp.cube -o deformation_density.cube --subtract
rm tmp.cube
echo "Calculating Magnetization Deformation Density."
#A+B
sumCube.py -f $2/${two}_mag.cube $3/${three}_mag.cube -o tmp.cube
#AB-(A+B)
sumCube.py -f $1/${one}_mag.cube tmp.cube -o deformation_density_mag.cube --subtract
rm tmp.cube

echo "Done!"