X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fpc_script;h=2e2b5f01ecc7d4f69dcda25c1c6f314570560d04;hb=393085e082fb39a3b0f7cd90b66c69d13c27c981;hp=59bd85fdb3aa11271358a14e2488cbee566f2bdd;hpb=0303d9fd61646d0e0c208fd2199e662694289989;p=physik%2Fposic.git

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
index 59bd85f..2e2b5f0 100755
--- 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
@@ -22,18 +27,24 @@ 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 | \
-	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"