#!/bin/sh
#
# extracts a .xyz-file from a pcp config file

if [ -z "$1" ]; then
	echo "Usage: $0 <config> [output.xyz]"
	exit 1
else
	config=$1
	if [ ! -z "$2" ]; then
		output=$2
	else
		output="$1.xyz"
	fi
fi

echo -n "Retrieving Ion types ..."
ions=`grep '^Ion_Type.[^_]' $config | awk -F"\t" {'print $9'}`
ionnumber=`grep '^Ion_Type.[^_]' $config | awk -F"\t" {'print $2'}`
OLDIFS=$IFS
IFS='
'
i=1
number=0
declare -a types
for ion in $ions; do
	types[$i]=$ion
	let i=$i+1
done
i=1
for nr in $ionnumber; do
	let number=$number+$nr
	echo -n "${types[$i]} ($nr)"
	let i=$i+1
done
IFS=$OLDIFS
echo done

echo "Converting $config to $output...done"
# Schreibe Kopf
echo "$number" >$output
echo -e "\tgenerated with config2xyz from $config" >>$output
# Fuege Ionen dran
j=1
while [ $j -lt $i ]; do
	`grep ^Ion_Type${j}_ $config | awk -F" " {'print $1"\t"$2"\t"$3"\t"$4'} | sed -e "s#Ion_Type${j}_[0-9]*#${types[$j]}#" >>$output`
	let j=$j+1
done


exit 0