#!/bin/bash

set -e

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

#if [ $# -ne 1 ]; then
#    echo 1>&2 "Usage: castep2res <cluster> <seed>"
#    exit 127
#fi

if [ $# -eq 1 ]; then
    cluster=0
    seed=$1
elif [ $# -eq 2 ]; then
    cluster=$1
    seed=$2
else
    echo 'Usage: castep2res [cluster] <seedname>'
    exit 127
fi

root=${seed%%-*}

# Collect information for title string

if [[ -e $seed.castep ]]; then
    p=`grep "Pressure:" $seed.castep | tail -1 | awk 'BEGIN{FS="[*]|[:]"}{print $3}' | tr -d '[:space:]'`
    volume=`grep "Current cell volume =" $seed.castep | tail -1 | awk 'BEGIN{FS="[=]"}{print $2}' | awk '{print $1}'`
    enthalpy=`grep -E -e "Final Enthalpy|corrected final free|Final free energy|Final energy" $seed.castep | tail -1 | awk 'BEGIN {FS="="};{print $2}' | awk '{print $1}'`
    spin=`grep " Spin Den" $seed.castep 2> /dev/null | tail -1 | awk '{printf $5}'`
    modspin=`grep " |Spin Den" $seed.castep 2> /dev/null | tail -1 | awk '{printf $5}'`
fi

if [[ -z $p ]]; then
    p=0
fi

if [[ -z $enthalpy ]]; then
    enthalpy=0
fi

if [[ -z $spin ]]; then
    spin=0
fi

if [[ -z $modspin ]]; then
    modspin=0
fi

if [[ -e $seed.odo ]]; then
    efd=`grep EfD $seed.odo | tail -1 | awk '{print $7}'`
    del=`grep DEL $seed.odo | awk '{sum+=$11;} END{print sum;}'`
elif [[ -e $seed-dos.odo ]]; then
    efd=`grep EfD $seed-dos.odo | tail -1 | awk '{print $7}'`
    del=`grep DEL $seed-dos.odo | awk '{sum+=$11;} END{print sum;}'`
fi

rm -f $seed.res.temp
if [[ -e $seed-out.cell ]]; then
    if grep "  up:  " $seed.castep >/dev/null ; then
	cabal castep res < $seed.castep > $seed.res.temp
    else
	cabal cell res < $seed-out.cell > $seed.res.temp
    fi
elif [[ -e $seed.castep ]]; then
    cabal castep res < $seed.castep > $seed.res.temp
elif [[ -e $seed.cell ]]; then
    cabal cell res < $seed.cell > $seed.res.temp
fi

if [[ -z $volume ]]; then
    volume=`awk '$1=="CELL" {print $3*$4*$5*sqrt(1+2*cos($6*atan2(0,-1)/180)*cos($7*atan2(0,-1)/180)*cos($8*atan2(0,-1)/180)-cos($6*atan2(0,-1)/180)^2-cos($7*atan2(0,-1)/180)^2-cos($8*atan2(0,-1)/180)^2)}' $seed.res.temp`
fi

if [[ $cluster -eq 1 ]]; then
    sym=`symm -cl $seed.res.temp`
elif [[ $cluster -eq 0 ]]; then
    sym=`symm $seed.res.temp`
fi

if [[ -z $sym ]]; then
    sym='(P1)'
fi

nat=`sed -n '/^SFAC/,/^END/p' $seed.res.temp | wc | awk '{printf $1-2}'`

echo "TITL ${seed##*\/} $p $volume $enthalpy $spin $modspin $del $nat $sym n - 1"

# Collect information for REM block

projectdir=`pwd`
host=`hostname`

if [[ -e $seed.castep ]]; then
	version=`grep " Welcome to " $seed.castep 2> /dev/null | tail -1 | awk '{print $6,$8}'`
	fromcode=`grep " from code version " $seed.castep 2> /dev/null | tail -1`
	rundate=`grep " Run started: " $seed.castep 2> /dev/null | tail -1`
	runtime=`grep "Total time" $seed.castep | awk '{sum+=$4;} END{print "Total runtime: ",sum;}'`
	efficiency=`grep "Overall parallel efficiency rating" $seed.castep | sed -E 's/\(|\)|%/ /g' | awk '{sum+=$NF;} END{ if (NR>0) {print "Overall efficiency: ",sum/NR,"%";}}'`
	functional=`grep " using functional " $seed.castep 2> /dev/null | tail -1 | awk 'BEGIN {FS=":"};{print " Functional",$2}'`
	relativity=`grep " relativistic treatment " $seed.castep 2> /dev/null | tail -1 | awk 'BEGIN {FS=":"};{print " Relativity",$2}'`
	dispersion=`grep " DFT+D: Semi-empirical dispersion correction " $seed.castep 2> /dev/null | tail -1 | awk 'BEGIN {FS=":"};{print " Dispersion",$3}'`

	if [[ $dispersion == " Dispersion  on" ]]; then
	  dispersion=`grep " SEDC with " $seed.castep 2> /dev/null | tail -1 | awk '{print " Dispersion",$4}'`
	fi
	
	cutoff=`grep " plane wave basis set cut-off " $seed.castep 2> /dev/null | tail -1 | awk '{print " Cut-off",$7,$8,$9,$10,$11,$12}'`
	gridscale=`grep " size of standard grid " $seed.castep 2> /dev/null | tail -1 | awk '{print " Grid scale",$6}'`
	gmax=`grep " size of   fine   gmax " $seed.castep 2> /dev/null | tail -1 | awk '{print " Gmax",$6,$7}'`
	fbsc=`grep " finite basis set correction  " $seed.castep 2> /dev/null | tail -1 | awk '{print " FBSC",$6}'`
	
	mpgrid=`grep " MP grid size for SCF calculation is  " $seed.castep 2> /dev/null | tail -1 | awk '{print " MP grid ",$8,$9,$10}'`
	offset=`grep " with an offset of  " $seed.castep 2> /dev/null | tail -1 | awk '{print " Offset ",$5,$6,$7}'`
	nkpts=`grep " Number of kpoints used =  " $seed.castep 2> /dev/null | tail -1 | awk '{print " No. kpts ",$6}'`
     	psps=`sed '/Files used for pseudopotentials:/, /-------------------------------/!d;//d' $seed.castep 2> /dev/null | sort -r | uniq | sed -e 's/^[ \t]*//' | sed 's/^/REM /'`
	spinmom=`sed -n '/Total  Charge (e)  Spin (hbar/,/Spin       Length (A)/p' $seed.castep | sed '/==/,/==/!d;//d' | awk '{print $9}' | tail -$nat`
fi

if [[ -e $seed.cell ]]; then
    spacing=`grep "KPOINTS_MP_SPACING" $seed.cell 2> /dev/null | tail -1 | awk '{print " Spacing ",$2}'`
    hubbard=`sed -n '/[hH][uU][bB][bB][aA][rR][dD]/,/[hH][uU][bB][bB][aA][rR][dD]/p' $seed.cell | sed '/[hH][uU][bB][bB][aA][rR][dD]/,/[hH][uU][bB][bB][aA][rR][dD]/!d;//d' | perl -p -e 's/\n/ /' | perl -p -e ' s/ +/ /g'`
    compiler=`grep "# compiler" $seed.cell 2>/dev/null | sed 's/\#/ /g'` 
    options=`grep "# options" $seed.cell 2>/dev/null | sed 's/\#/ /g'` 
    randseed=`grep "# seed" $seed.cell 2>/dev/null | sed 's/\#/ /g'` 
elif [[ -e $root.cell ]]; then
    spacing=`grep "KPOINTS_MP_SPACING" $root.cell 2> /dev/null | tail -1 | awk '{print " Spacing ",$2}'`
    hubbard=`sed -n '/[hH][uU][bB][bB][aA][rR][dD]/,/[hH][uU][bB][bB][aA][rR][dD]/p' $root.cell | sed '/[hH][uU][bB][bB][aA][rR][dD]/,/[hH][uU][bB][bB][aA][rR][dD]/!d;//d' | perl -p -e 's/\n/ /' | perl -p -e ' s/ +/ /g'`
fi

if [[ -e $root.cell ]]; then
    md5=`md5sum $root.cell | awk '{print $2,"("$1")"}'`
fi

airss_version=`airss_version`

echo 'REM'
echo 'REM' $rundate 'in' $projectdir
echo 'REM' $version $fromcode
echo 'REM' $functional $relativity $dispersion
echo 'REM' $cutoff $gridscale $gmax $fbsc
echo 'REM' $mpgrid $offset $nkpts $spacing
echo 'REM' $runtime 's'
echo 'REM' $efficiency
echo 'REM'
echo 'REM' $md5
echo 'REM' $airss_version
echo 'REM' $compiler
echo 'REM' $options
echo 'REM COMMAND_LINE'
echo 'REM' $randseed
echo 'REM'

if [[ ! -z $psps ]]; then
    echo "$psps""$hubbard"
fi
if [[ ! -z $hubbard ]]; then
    echo 'REM'
fi

grep 'CELL\|LATT\|SFAC' $seed.res.temp 

if [[ ! -z $spinmom ]]; then
    echo "$spinmom" > $seed.spinmom
    grep -v 'TITL\|REM\|CELL\|LATT\|SFAC\|END' $seed.res.temp > $seed.atoms
    paste -d" " $seed.atoms $seed.spinmom
    echo "END"
    rm -f $seed.atoms $seed.spinmom
else
    grep -v 'TITL\|REM\|CELL\|LATT\|SFAC' $seed.res.temp
fi

rm -f $seed.res.temp

exit 0