#!/bin/bash
##################################################################
# Script to perform a geometry optimistion using a python script #
##################################################################

set -e

#########################
# Test usage is correct #
#########################

if [ $# -ne 3 ]; then
         echo 1>&2 "Usage: python_relax <exe> <pressure> <seed>"
         exit 127
fi

###########################
# Set the input variables #
###########################

exe=$1
pressure=$2
seed=$3

##########################
# Execute the relaxation #
##########################

cabal cell xyze < $seed.cell > $seed.xyz
$exe $pressure $seed > $seed.log
if [ -f $seed-out.xyz ]; then
    cabal xyze cell < $seed-out.xyz > $seed-out.cell
fi

##########################
# Return the key results #
##########################

if [ -f $seed-out.xyz ]; then
    # taken from castep_relax
    grep "Pressure:" $seed.castep | tail -1 | awk 'BEGIN{FS="[*]|[:]"}{printf "%-20s%10.8f\n", "Pressure: ",$3}';
    grep -E -e 'Final free|corrected final free|Final Enthalpy' $seed.castep | tail -1 | awk 'BEGIN {FS="="};{print $2}' | awk '{printf "%-20s%10.8f\n", "Enthalpy: ",$1}'
    grep "Current cell volume =" $seed.castep | tail -1 | awk '{printf "%-20s%10.8f\n", "Volume: ",$5}';
fi

exit 0