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