visual_atoms_script

   1 #!/bin/bash
   2
   3 rm -f $5/va_*.*
   4
   5 ((count=0))
   6
   7 ./search_bonds $1 $2 $3 $4 | grep ' # atoms' | while read a b c d e f; do
   8
   9         ca=`echo $c | awk -F/ '{ print $1}'`
  10         ma=`echo $d | awk -F/ '{ print $1}'`
  11
  12         ./visual_atoms $1 $ca 12.0 5.429 $ma | \
  13                 grep ^[A-Z] > $5/va_${count}.xyz
  14
  15         which povray
  16         ret=$?
  17         if [ "$ret" = "0" ]; then
  18                 ./visualize -w 640 -h 480 -d $5/va_${count}.xyz \
  19                             -nll -0.76 -0.76 -0.76 -fur 0.76 0.76 0.76 \
  20                             -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
  21                             -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
  22                             -r 0.6 -B 0.1
  23         fi
  24
  25         echo -en "$count "
  26
  27         ((count+=1))
  28 done
  29
  30 echo "done"
  31
  32 qiv $5/va_*.png
  33