#!/bin/bash

rm -rf video
mkdir -p video

sicnt=`grep 'ions per' OUTCAR | awk '{ print $5 }'`
ccnt=`grep 'ions per' OUTCAR | awk '{ print $6 }'`

((total=sicnt+ccnt))

echo "parsing OUTCAR file ..."
echo "  Si: $sicnt, C: $ccnt, total: $total"

cnt=0
tcnt=0

cx=1.0
cy=1.0
cz=0.8

sed -n -e '/POSITION/,/total/p' OUTCAR | \
	grep -v POS | grep -v total | grep -v -- ^\ - | \
	while read x y z fx fy fz; do

	time=`printf "%05d" $tcnt`
	echo -en "$tcnt/$cnt "
	[ "$cnt" = "0" ] && \
		echo "# P $total $time <$cx,$cy,$cz>" > \
			video/atomic_conf_$time.xyz

	type="Si"
	color="Yellow"
	force=`echo "sqrt($fx*$fx+$fy*$fy+$fz*$fz)" | bc`
	if [ $cnt -ge $sicnt ]; then
		type="C"
		color="Gray"
	fi
	echo "$type $x $y $z $color $force" >> \
		video/atomic_conf_$time.xyz
	
	((cnt+=1))
	if [ $cnt -eq $total ]; then
		cnt=0
		((tcnt+=1))
		echo
	fi
done

echo