pc script adapted to new pc_calc version

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
index 2e2b5f01ecc7d4f69dcda25c1c6f314570560d04..05ad174e1814791be72ddc6c5ba242850779cc4f 100755 (executable)
--- a/vasp_tools/pc_script
+++ b/vasp_tools/pc_script
@@ -10,41 +10,18 @@ if [ ! -z $2 ]; then
        app=".${2}"
 fi
 
-if [ ! -f $1/OUTCAR${app} ]; then
+if [ ! -f $1/CONTCAR${app} ]; then
        echo "no vasp data found in $1 ..."
        exit
 fi
 
-if [ ! -d $1/video${app} ]; then
-       echo "no video directory found ..."
-       echo "forgot to run outcar2moldyn?"
-       exit
-fi
-
-echo
-echo "WARNING !!!!"
-echo "-> reading in sx sy and sz is not correct ..."
-echo "WARNING !!!!"
-echo
-
-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 }'`
-
-if [ -z $2 ] ; then
-       files=`ls $1/video/atomic_conf*.xyz | tail -1`
-else
-       files=`ls $1/video${app}/atomic_conf*.xyz`
-fi
+files=`ls $1/CONTCAR${app}`
 
-echo "running on $files using $sx $sy $sz ..."
+echo "running on:"
+echo " $files"
 
-#./pc_calc $sx $sy $sz $files
-./pc_calc $sx $sy $sz $files | grep ^pc | \
+./pc_calc2 $files | grep ^pc | \
        awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt
 
-echo "done"
+echo "done, pc stored in $1/pc_${app}.txt"