#!@SHELL@
#
# calculates mass of a molecule in a XYZ file

exec_prefix=@prefix@
ELEMENTSDB="@bindir@/elements.db"

if [ -z "$1" ]; then
	echo "Usage $0 <XYZ file>"
	exit 1
else
	XYZ="$1"
	if [ ! -e $XYZ ]; then
		echo "The xyz file $XYZ does not exist!"
		exit 1
	fi	
fi

# check for db presence
if [ ! -e $ELEMENTSDB ]; then
	echo "The database file $ELEMENTSDB does not exist!"
	exit 1
fi	

elements=(`grep -v ^# ${ELEMENTSDB} | awk -F" " {'print $2'}`)
masses=(`grep -v ^# ${ELEMENTSDB} | awk -F" " {'print $7'}`)

i=0
totalmass=0
while [ $i -lt ${#elements[*]} ]; do
	nr=`grep -E "^${elements[$i]}[[:space:]]+" $XYZ | wc -l`
	totalmass=`echo "$totalmass $nr ${masses[$i]}" | awk -F" " {'print $1+$2*$3'}`
	let i=$i+1
done

echo "Totalmass is $totalmass atomicmassunit"
exit 0