Skrypt ``operacyjny'' mop - uruchamianie programu obliczeń półempirycznych MOPAC v. 6.0

#!/bin/csh
# Script to run mopac v. 6.0

if ($#argv < 1) then

  echo "Usage is: mop filename prefix"

else

  setenv FOR005 $1.mop
  setenv FOR006 $1.out
  setenv FOR009 $1.res
  setenv FOR010 $1.den
  setenv FOR011 $1.log
  setenv FOR012 $1.arc
  setenv FOR013 $1.gra

  if -e $1.out rm $1.out
  if -e $1.arc rm $1.arc

  if -e $1.mop then
    set host = `hostname`
    set BIN = /userb/local/bin
    if ($host == nefryt) then
      echo "Running AIX version"
      $BIN/mopac.x
    else if ($host == 'gocha') then
      echo "Running Linux version"
      $BIN/mopacP.x
    else
      echo "Running SUN version"
      nice -10 $BIN/mopac
    endif
  else
    echo The input file $1.mop does not exist.
  endif

endif
#