X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fpc_script;h=05ad174e1814791be72ddc6c5ba242850779cc4f;hb=22ba3307f9d7649e7df7e7e34c8f11069dc3f721;hp=59bd85fdb3aa11271358a14e2488cbee566f2bdd;hpb=0303d9fd61646d0e0c208fd2199e662694289989;p=physik%2Fposic.git

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
index 59bd85f..05ad174 100755
--- a/vasp_tools/pc_script
+++ b/vasp_tools/pc_script
@@ -5,35 +5,23 @@ if [ ! -d $1 ]; then
 	exit
 fi
 
-if [ ! -f $1/OUTCAR ]; then
-	echo "no vasp data found in $1 ..."
-	exit
+app=""
+if [ ! -z $2 ]; then
+	app=".${2}"
 fi
 
-if [ ! -d $1/video ]; then
-	echo "no video directory found ..."
-	echo "forgot to run outcar2moldyn?"
+if [ ! -f $1/CONTCAR${app} ]; then
+	echo "no vasp data found in $1 ..."
 	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 | 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`
+files=`ls $1/CONTCAR${app}`
 
-echo "running on $file using $sx $sy $sz ..."
+echo "running on:"
+echo " $files"
 
-./pc_calc $file $sx $sy $sz | grep ^pc | \
-	awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt
+./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"