From e79f0455b7494a4613e03f7c35ee3f6705842fe6 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 7 Aug 2009 14:04:58 +0200 Subject: [PATCH] decreased output + parse all OUTCAR* files --- vasp_tools/outcar2moldyn | 26 ++++++++++++++++---------- 1 file changed, 16 insertions(+), 10 deletions(-) diff --git a/vasp_tools/outcar2moldyn b/vasp_tools/outcar2moldyn index 780dd93..197f28c 100755 --- a/vasp_tools/outcar2moldyn +++ b/vasp_tools/outcar2moldyn @@ -1,14 +1,18 @@ #!/bin/bash -rm -rf video -mkdir -p video +for i in OUTCAR*; do + app=`echo $i | awk -F. '{ print $2 }'` + [ ! -z $app ] && app=".$app" -sicnt=`grep 'ions per' OUTCAR | awk '{ print $5 }'` -ccnt=`grep 'ions per' OUTCAR | awk '{ print $6 }'` +rm -rf video$app +mkdir -p video$app + +sicnt=`grep 'ions per' $i | awk '{ print $5 }'` +ccnt=`grep 'ions per' $i | awk '{ print $6 }'` ((total=sicnt+ccnt)) -echo "parsing OUTCAR file ..." +echo "parsing file $PWD/$i ..." echo " Si: $sicnt, C: $ccnt, total: $total" cnt=0 @@ -18,15 +22,15 @@ cx=1.0 cy=1.0 cz=0.8 -sed -n -e '/POSITION/,/total/p' OUTCAR | \ +sed -n -e '/POSITION/,/total/p' $i | \ grep -v POS | grep -v total | grep -v -- ^\ - | \ while read x y z fx fy fz; do time=`printf "%05d" $tcnt` - echo -en "$tcnt/$cnt " + #echo -en "$tcnt/$cnt " [ "$cnt" = "0" ] && \ echo "# P $total $time <$cx,$cy,$cz>" > \ - video/atomic_conf_$time.xyz + video$app/atomic_conf_$time.xyz type="Si" color="Yellow" @@ -36,15 +40,17 @@ sed -n -e '/POSITION/,/total/p' OUTCAR | \ color="Gray" fi echo "$type $x $y $z $color $force" >> \ - video/atomic_conf_$time.xyz + video$app/atomic_conf_$time.xyz ((cnt+=1)) if [ $cnt -eq $total ]; then cnt=0 ((tcnt+=1)) - echo + echo -en "$tcnt " fi done echo +done + -- 2.39.2