exit
fi
-if [ ! -f $1/OUTCAR ]; then
+app=""
+if [ ! -z $2 ]; then
+ app=".${2}"
+fi
+
+if [ ! -f $1/OUTCAR${app} ]; then
echo "no vasp data found in $1 ..."
exit
fi
-if [ ! -d $1/video ]; then
+if [ ! -d $1/video${app} ]; then
echo "no video directory found ..."
echo "forgot to run outcar2moldyn?"
exit
echo "WARNING !!!!"
echo
-line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR | grep ^\ \ \ | tail -1`
+line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR${app} | \
+ grep ^\ \ \ | tail -1`
sx=`echo $line | awk '{ print $1 }'`
sy=`echo $line | awk '{ print $2 }'`
sz=`echo $line | awk '{ print $3 }'`
-file=`ls $1/video/atomic_conf*.xyz | tail -1`
+if [ -z $2 ] ; then
+ files=`ls $1/video/atomic_conf*.xyz | tail -1`
+else
+ files=`ls $1/video${app}/atomic_conf*.xyz`
+fi
-echo "running on $file using $sx $sy $sz ..."
+echo "running on $files using $sx $sy $sz ..."
-./pc_calc $file $sx $sy $sz | grep ^pc | \
- awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt
+#./pc_calc $sx $sy $sz $files
+./pc_calc $sx $sy $sz $files | grep ^pc | \
+ awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt
echo "done"