if [ -z "$1" ]; then
	echo "specify a directory for logging and save files"
	exit
fi

if [ ! -f ./config ]; then
	echo "no config file found"
	exit
fi

[ ! -d $1 ] && mkdir $1

./clean $1

cp -v config $1/config

time ./mdrun -c ./config -s $1

if [ "$?" == "0" ]; then
	#./perms
	if [ "$1" ] ; then
		# whole simulation cell
		#./visualize -w 640 -h 480 -d $1

		# center unit cell
		./visualize -w 640 -h 480 -d $1 \
		            -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
			    -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
			    -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
			    -r 0.6 -B 0.1

		# old rasmol
		#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
		./ppm2avi $1
	fi
fi