#!/bin/sh

#
# convert parcas output to moldyn output
# frank.zirkelbach@physik.uni-augsburg.de
#

if [ ! -f $1 ]; then
        echo "no valid file"
        exit 1
fi

if [ ! -d $2 ]; then
        echo "no valid directory"
        exit 1
fi

cat $1 | while read amount; do
	read a b step time c d vol1 vol2 vol3
	trgname="$2/atomic_conf_`printf "%07d" $step`.xyz"
	echo "# [P] $amount $time <2.443050,2.443050,-78.177600>" > $trgname
	((cnt=0))
	while read sort x y z type n; do
		color="Yellow"
		[ "$sort" = "C" ] && color="Gray"
		echo "$sort $x $y $z $color 0.0" >> $trgname
		((cnt+=1))
		[ "$cnt" = "$amount" ] && break
	done
done