#!@SHELL@
#
# Performs an adaptive simulation with molecuilder

exec_prefix=@prefix@
MOLECUILDER="$exec_prefix/molecuilder"
JOINER="$exec_prefix/joiner"
CRUNCHER="/mount/bespin/heber/build/mpqc-2.3.0/bin/mpqc"
CONVERTER="/mount/bespin/heber/tmp/mpqc/espack2mpqc.sh"
PREPARER="/mount/bespin/heber/tmp/mpqc/convertresults.sh"
SUFFIX="in"

function check() 
{
	#1 MESSAGE
	if [ $? -eq 0 ]; then
		if [ -z $1 ]; then
			echo "ok."
		else
			echo "ok: $1."
		fi
	else
		if [ -z $1 ]; then
			echo "failed."
		else
			echo "failed: $1."
		fi
		exit 1
	fi
}

if [ -z $3 ]; then
	echo "Usage: $0 <config> <max. bond distance> <accuracy>"
	echo "i.e. $0 test.conf 1.55 -5"
	exit 1
else
	config=$1
	DIR=`dirname $config`
	distance=$2
	order=$3
fi

returncode="0"
while [ "$returncode" -eq "0" ]; do  # don't go higher than 6th order
  # break down the molecule with molecuilder
	echo -n "Fragmenting molecule $DIR adaptively ... "
  $MOLECUILDER $config -e $exec_prefix -f $distance $order 2>/dev/null 1>/dev/null
	returncode=$?
	check $returncode
 
	if [ "$returncode" -eq "0" ]; then 
	  # find maximum number of digits
	  digit=1
	  while [ ! -e "$DIR/BondFragment`printf "%0${digit}d" 0`.conf" ]; do
	    let digit=$digit+1
	  done
	  let digit=$digit+1
	  if [ -e "$DIR/BondFragment`printf "%0${digit}d" 0`.conf" ]; then
			let lesser=$digit-1
			echo "Shifting found fragments with $lesser digits to those with $digit digits ..."
			#dirs
			for file in $DIR/BondFragment`i=0;while [ $i -lt $lesser ]; do let i=$i+1; echo -n "?"; done`; do
				mv $file ${file/Fragment/Fragment0}
			done
			#files
			for file in $DIR/BondFragment`i=0;while [ $i -lt $lesser ]; do let i=$i+1; echo -n "?"; done`.*; do
				mv $file ${file/Fragment/Fragment0}
			done
		else
	    let digit=$digit-1
		fi
	  echo "Found $digit digits."

	  # evaluate each fragment
		dir=`pwd`
		cd $DIR
  	j=0;
		while [ -e "BondFragment`printf "%0${digit}d" $j`.conf" ]; do
			name="BondFragment`printf "%0${digit}d" $j`"
			if [ ! -e "$name.out" ]; then	# if not evaluated yet
				echo -n "Converting $name.conf ..."
				sh $CONVERTER "$name.conf"
				check
		    #/opt/packages/mpichgm-1.2.7..15/bin/mpirun.ch_gm -machinefile $PBS_NODEFILE -np 8 /mount/bespin/heber/workspace/espack/pcp/bin/pcp -v -a 86000 $DIR/BondFragment`printf "%0${digit}d" $j`.conf

				if [ -e "$name.$SUFFIX" ]; then
					echo -n "Evaluating $name.$SUFFIX ..."
					$CRUNCHER "$name.$SUFFIX" >"$name.out"
					check
				fi
			fi
    	let j=$j+1
	  done
		cd $dir
	  echo "Evaluated $j fragments."

	  # join the resulting energies into a single file and create EnergyPerFragment file
		echo -n "Preparing results ..."
		sh $PREPARER $DIR
		check
		echo -n "Joining energies ..."
	  $JOINER $DIR/ pcp >/dev/null
		check
	else 
		echo "Desired accuracy of 10^$order reached."
	fi
#	returncode=1
done