#!/bin/ksh

# Script to grab the atomic coordinates for all atoms of a certain atomic type
# (independent of symmetry considerations).

if [ $# -ne 1 ]; then
	echo "Usage: lmchg [type]"
	exit 2
else
	atom=$1
	shift 1
fi

grep "ATOM=$atom" CTRL | grep "POS" | sed 's/=/\ /g' | sed 's/SITE/\    /g' | awk '{printf "%s %12.8f %12.8f %12.8f \n", "          ATOM='$atom' POS=", $4, $5, $6}'


exit 0