#!/bin/sh

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

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

TRG="mdlat.in.xyz"

rm -f $TRG

((frame=1))

#for file in $1/atomic_conf_*.xyz; do

file=$1

	count=`grep '# \[P\]' $file | awk '{ print $3 }'`
	time=`grep '# \[P\]' $file | awk '{ print $4 }'`
	x0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $3 '}`
	y0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $4 '}`
	z0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $5 '}`
	x1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $3 '}`
	y1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $4 '}`
	z1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $5 '}`
	dimx=`echo $x0 $x1 | awk '{ print $2-$1 }'`
	dimy=`echo $y0 $y1 | awk '{ print $2-$1 }'`
	dimz=`echo $z0 $z1 | awk '{ print $2-$1 }'`

	echo "   $count" >> $TRG
	echo " Frame number $frame $time fs boxsize $dimx $dimy $dimz" >> $TRG

	((ac=1))

	cat $file | grep -v '^#' | while read name x y z color temp; do
		# well, i only use Si and C
		[ "$name" = "Si" ] && type=0
		[ "$name" = "C" ] && type=1
		#echo "$name $x $y $z $type ${ac}" >> $TRG
		echo "$name $x $y $z $type" >> $TRG
	 	((ac+=1))
	done

	((frame+=1))
#done