vasp_tools/outcar2moldyn

   1 #!/bin/bash
   2
   3 for i in OUTCAR*; do
   4         app=`echo $i | awk -F. '{ print $2 }'`
   5         [ ! -z $app ] && app=".$app"
   6
   7 if [ "$1" = "renew" ]; then
   8         rm -rf video$app
   9 fi
  10
  11 if [ -d video$app ]; then
  12         echo "skipping $app ... (use $0 renew to force rebuild)"
  13         continue
  14 fi
  15
  16 mkdir -p video$app
  17
  18 sicnt=`grep 'ions per' $i | awk '{ print $5 }'`
  19 ccnt=`grep 'ions per' $i | awk '{ print $6 }'`
  20
  21 ((total=sicnt+ccnt))
  22
  23 echo "parsing file $PWD/$i ..."
  24 echo "  Si: $sicnt, C: $ccnt, total: $total"
  25
  26 cnt=0
  27 tcnt=0
  28
  29 cx=1.0
  30 cy=1.0
  31 cz=0.8
  32
  33 sed -n -e '/POSITION/,/total/p' $i | \
  34         grep -v POS | grep -v total | grep -v -- ^\ - | \
  35         while read x y z fx fy fz; do
  36
  37         time=`printf "%05d" $tcnt`
  38         #echo -en "$tcnt/$cnt "
  39         [ "$cnt" = "0" ] && \
  40                 echo "# P $total $time <$cx,$cy,$cz>" > \
  41                         video$app/atomic_conf_$time.xyz
  42
  43         type="Si"
  44         color="Yellow"
  45         force=`echo "sqrt($fx*$fx+$fy*$fy+$fz*$fz)" | bc`
  46         if [ $cnt -ge $sicnt ]; then
  47                 type="C"
  48                 color="Gray"
  49         fi
  50         echo "$type $x $y $z $color $force" >> \
  51                 video$app/atomic_conf_$time.xyz
  52
  53         ((cnt+=1))
  54         if [ $cnt -eq $total ]; then
  55                 cnt=0
  56                 ((tcnt+=1))
  57                 echo -en "$tcnt "
  58         fi
  59 done
  60
  61 echo
  62
  63 done
  64