source: util/config2xyz.sh@ 64ca279

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

if [ -z "$1" ]; then
        echo "Usage: $0 <config> [output.xyz]"
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