run

   1 if [ -z "$1" ]; then
   2         exit
   3 fi
   4
   5 [ ! -d $1 ] && mkdir $1
   6 ./clean $1
   7 ./sic $@
   8 if [ "$?" == "0" ]; then
   9         #./perms
  10         if [ "$1" ] ; then
  11                 # whole simulation cell
  12                 #./visualize -w 640 -h 480 -d $1
  13
  14                 # center unit cell
  15                 ./visualize -w 640 -h 480 -d $1 \
  16                             -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
  17                             -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
  18                             -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
  19                             -r 0.6 -B 0.1
  20
  21                 # old rasmol
  22                 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
  23                 ./ppm2avi $1
  24
  25                 # copy config and main prog
  26                 cp -v sic.c $1/sic.c
  27                 cp -v config.h $1/config.h
  28         fi
  29 fi