#!/bin/bash

if [ ! -d $1 ] ; then
	echo "no valid dir"
	exit
fi

last=""
rc=0.0

for i in $1/OUTCAR.*; do
	index=`echo $i | awk -F. '{ print $2 }'`
	if [ ! -f $1/CONTCAR.${index} ] ; then
		echo "no such file: CONTCAR.${index}"
		exit
	else
		cfile=$1/CONTCAR.${index}
	fi
	if [ -z $last ]; then
		last=$cfile
		lst=$index
	fi

	acnt=`sed -n 6p $cfile | awk '{ print $1 }'`
	((acnt+=9))
	((lcnt=9))

	while [ $lcnt -le $acnt ]; do
		line="`sed -n ${lcnt}p $cfile`"
		x1=`echo $line | awk '{ print $1 }'`
		x2=`echo $line | awk '{ print $2 }'`
		x3=`echo $line | awk '{ print $3 }'`
		line="`sed -n ${lcnt}p $last`"
		y1=`echo $line | awk '{ print $1 }'`
		y2=`echo $line | awk '{ print $2 }'`
		y3=`echo $line | awk '{ print $3 }'`
		rc=`echo $rc $x1 $x2 $x3 $y1 $y2 $y3 |\
			awk '{ print $1+sqrt(($2-$5)^2+($3-$6)^2+($4-$7)^2) }'`
		((lcnt+=1))
	done

	energy=`./e_coh $i | grep Si\ and\ C | awk '{ print $8 }'`
	
	echo "$rc $energy"

	last=$cfile
	lst=$index	
done