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

set -e

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

if [ $# -ne 4 ]; then
         echo 1>&2 "Usage: gulp_relax <exe> <cluster> <pressure> <seed>"
         exit 127
fi

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

exe=$1
clust=$2
press=$3
seed=$4

root=${seed%%-*}
root=${root##*\/}

############
# Run gulp #
############

export GULP_LIB=`pwd`

if [[ $clust -eq 1 ]]; then
    con="conv"  
else
    con="conp"
fi

# Build the gulp input file

cabal cell gulp < $seed.cell | sed "s/opti prop/opti $con/g" > $seed.gin  

echo "library $root" >> $seed.gin
echo "output xtl $seed" >> $seed.gin
echo "pressure $press GPa" >> $seed.gin

# Run gulp

set +e
$exe < $seed.gin > $seed.gout
set -e

# Construct a fake Castep output file

echo " Welcome to a b c GULP" > $seed.castep
grep "Job Started" $seed.gout | sed 's/Job Started/Run started:/g' >> $seed.castep
grep "\* Version" $seed.gout | sed 's/\* Version =/ from code version/g' | sed 's/* Last modified =  //g' | sed 's/\*//g' >> $seed.castep
echo "                          Files used for pseudopotentials:" >> $seed.castep
md5sum $root.lib | awk '{print $2,"("$1")"}' >> $seed.castep
echo >> $seed.castep
echo "                           -------------------------------" >> $seed.castep


if [[ $clust -eq 1 ]]; then
    grep "Final en\|Pressure \|Initial " $seed.gout | awk 'NR==2 {print " *  Pressure: "$5}; NR==3 {print " GULP: Final Enthalpy     = "$4}; NR==1 {print "Current cell volume = "$5}' >> $seed.castep
else
    grep "Final en\|Pressure \|Primitive " $seed.gout | awk 'NR==1 {print " *  Pressure: "$5}; NR==2 {print " GULP: Final Enthalpy     = "$4}; NR==3 {print "Current cell volume = "$5}' >> $seed.castep
fi



# Save the final structure in Castep -out.cell format

if [[ -e $seed.xtl ]]; then
    cabal xtl cell < $seed.xtl > $seed-out.cell
fi

# Return the key results

grep " *  Pressure: " $seed.castep | awk '{printf "%-20s%10.8f\n", "Pressure: ",$3}'
grep " GULP: Final Enthalpy     = " $seed.castep | awk '{printf "%-20s%10.8f\n", "Enthalpy: ",$5}'
grep "Current cell volume = " $seed.castep | awk '{printf "%-20s%10.8f\n", "Volume: ",$5}'

exit 0