#!/bin/bash

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

app=""
if [ ! -z $2 ]; then
	app=".${2}"
fi

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

if [ ! -d $1/video${app} ]; 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' $1/OUTCAR${app} | \
	grep ^\ \ \  | tail -1`

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

if [ -z $2 ] ; then
	files=`ls $1/video/atomic_conf*.xyz | tail -1`
else
	files=`ls $1/video${app}/atomic_conf*.xyz`
fi

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

#./pc_calc $sx $sy $sz $files
./pc_calc $sx $sy $sz $files | grep ^pc | \
	awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt

echo "done"