added average feature (needs to get extended)

[physik/posic.git] / vasp_tools / pc_script

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
index 59bd85f..807d506 100755 (executable)
--- a/vasp_tools/pc_script
+++ b/vasp_tools/pc_script
@@ -5,12 +5,17 @@ if [ ! -d $1 ]; then
        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
@@ -22,17 +27,23 @@ echo "-> reading in sx sy and sz is not correct ..."
 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 | \
+#./pc_calc $sx $sy $sz $files
+./pc_calc $sx $sy $sz $files | grep ^pc | \
        awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt
 
 echo "done"