4 echo "not a valid directory ..."
13 if [ ! -f $1/OUTCAR${app} ]; then
14 echo "no vasp data found in $1 ..."
18 if [ ! -d $1/video${app} ]; then
19 echo "no video directory found ..."
20 echo "forgot to run outcar2moldyn?"
26 echo "-> reading in sx sy and sz is not correct ..."
30 line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR${app} | \
31 grep ^\ \ \ | tail -1`
33 sx=`echo $line | awk '{ print $1 }'`
34 sy=`echo $line | awk '{ print $2 }'`
35 sz=`echo $line | awk '{ print $3 }'`
38 files=`ls $1/video/atomic_conf*.xyz | tail -1`
40 files=`ls $1/video${app}/atomic_conf*.xyz`
43 echo "running on $files using $sx $sy $sz ..."
45 #./pc_calc $sx $sy $sz $files
46 ./pc_calc $sx $sy $sz $files | grep ^pc | \
47 awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt