#!/bin/bash

if [ ! -d $1 ]; then
	echo "not a valid directory ..."
	exit
fi

if [ ! -f $1/OUTCAR ]; then
	echo "no vasp data found in $1 ..."
	exit
fi

if [ ! -d $1/video ]; then
	echo "no video directory found ..."
	echo "forgot to run outcar2moldyn?"
	exit
fi

echo
echo "WARNING !!!!"
echo "-> reading in sx sy and sz is not correct ..."
echo "WARNING !!!!"
echo

line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR | grep ^\ \ \  | tail -1`

sx=`echo $line | awk '{ print $1 }'`
sy=`echo $line | awk '{ print $2 }'`
sz=`echo $line | awk '{ print $3 }'`

file=`ls $1/video/atomic_conf*.xyz | tail -1`

echo "running on $file using $sx $sy $sz ..."

./pc_calc $file $sx $sy $sz | grep ^pc | \
	awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt

echo "done"