parcasconv

   1 #!/bin/sh
   2
   3 #
   4 # convert parcas output to moldyn output
   5 # frank.zirkelbach@physik.uni-augsburg.de
   6 #
   7
   8 if [ ! -f $1 ]; then
   9         echo "no valid file"
  10         exit 1
  11 fi
  12
  13 if [ ! -d $2 ]; then
  14         echo "no valid directory"
  15         exit 1
  16 fi
  17
  18 cat $1 | while read amount; do
  19         read a b step time c d vol1 vol2 vol3
  20         trgname="$2/atomic_conf_`printf "%07d" $step`.xyz"
  21         echo "# [P] $amount $time <2.443050,2.443050,-78.177600>" > $trgname
  22         ((cnt=0))
  23         while read sort x y z type n; do
  24                 color="Yellow"
  25                 [ "$sort" = "C" ] && color="Gray"
  26                 echo "$sort $x $y $z $color 0.0" >> $trgname
  27                 ((cnt+=1))
  28                 [ "$cnt" = "$amount" ] && break
  29         done
  30 done
  31