4 echo "not a valid directory ..."
8 if [ ! -f $1/OUTCAR ]; then
9 echo "no vasp data found in $1 ..."
13 if [ ! -d $1/video ]; then
14 echo "no video directory found ..."
15 echo "forgot to run outcar2moldyn?"
21 echo "-> reading in sx sy and sz is not correct ..."
25 line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR | grep ^\ \ \ | tail -1`
27 sx=`echo $line | awk '{ print $1 }'`
28 sy=`echo $line | awk '{ print $2 }'`
29 sz=`echo $line | awk '{ print $3 }'`
31 file=`ls $1/video/atomic_conf*.xyz | tail -1`
33 echo "running on $file using $sx $sy $sz ..."
35 ./pc_calc $file $sx $sy $sz | grep ^pc | \
36 awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt