#!/bin/tcsh -f
# 
# ....................................................................        
#  This script was supplied by Lisa M. Perez at the Laboratory
#     for Molecular Simulation at Texas A&M University.
#     http://www.chem.tamu.edu/LMS
#
#  This script has not been tested fully and is provided on an "as is"
#     basis
#
#  Last updated February 20th, 2006
#
# ....................................................................        
#
if ( $#argv == 0 ) goto help
foreach i ( $* )
 switch ($i)
 case -help :
 goto help
endsw
end
 
# ....................................................................        
# run the job
# ....................................................................        

set name=`hostname`
set name=$name:r
set name=$name:r
set name=$name:r
if ( $name == "k2" || $name == "titan" || $name == "agave" ) then
setenv g03root /usr/local/g03
source $g03root/g03/bsd/g03.login
else
if ( $name == "cosmos" ) then
  g03root=/usr/local/g03/c02.scsl
  export g03root
  . $g03root/g03/bsd/g03.profile
alias g03=$g03root/g03/g03
endif
endif

set j=0
set p=g03

@ ivar=0
foreach i ( $* )
@ ivar++
switch ($i)
case -p 
  set j=1
breaksw
case -d 
  set j=2
breaksw
case -hl 
  set j=3
breaksw
endsw
end

if ( $j == 0 ) then
set data=$argv[1]
else
set data=$argv[2]
endif

if ( ! -e {$data}.chk ) then
   echo The checkpoint file {$data}.chk does not exist
   exit
endif

if ( $j == 0 ) then
  set homo=$argv[2]
  set occ=$argv[3]
  set uno=$argv[4]
  set lumo=`expr $homo + 1`
  set m=0
  set m=`expr $homo - $occ + 1` 
  set occ=`expr $occ - 1`
  set n=0
  set n=`expr $homo +  $uno`
  set uno=`expr $uno + 1`
endif

echo '%chk=surface.chk' > surface.com
echo '#p b3lyp chkbasis guess=(read,only) geom=(allcheck)' >> surface.com

if ( $j == 0 ) then
echo 'cube=(40,orbital)' >> surface.com
echo '' >> surface.com
echo 'surface.cube' >> surface.com
endif

if ( $j == 3 ) then
echo 'cube=(40,orbital)' >> surface.com
echo '' >> surface.com
echo 'surface.cube' >> surface.com
endif

if ( $j == 0 ) then
 while ( $homo >= $m )
   echo $homo >> surface.com
   set homo=`expr $homo - 1`
 end
 while ( $lumo <= $n )
   echo $lumo >> surface.com
   set lumo=`expr $lumo + 1`
 end
 echo ''
 echo 'Generating the orbital cube file.  This may take a while if your molecule is large.'
endif

if ( $j == 3 ) then
   echo 'homo lumo' >> surface.com
   echo ''
   echo 'Generating the orbital cube file.  This may take a while if your molecule is large.'
endif

if ( $j == 2 ) then
   echo 'cube=(40,density)' >> surface.com
   echo '' >> surface.com
   echo 'surface.cube' >> surface.com
   echo '' >> surface.com
   echo ''
   echo 'Generating the density cube file.  This may take a while if your molecule is large.'
endif

if ( $j == 1 ) then
   echo 'cube=(40,potential)' >> surface.com
   echo '' >> surface.com
   echo 'surface.cube' >> surface.com
   echo '' >> surface.com
   echo ''
   echo 'Generating the electrostatic potential cube file.  This may take a while if your molecule is large.'
endif

echo ' ' >> surface.com

\cp {$data}.chk surface.chk

 ($p  < surface.com > surface.log ) >& surface.err 

cat surface.err

if ( $j == 0 ) then
  \mv surface.cube {$data}_cube
  if ( -e {$data}_cube ) then
    echo ''
    echo The orbital cube file {$data}_cube has been generated
    echo ''
  else
    echo An error occured, please check to make sure that your checkpoint file is good.  
    echo ''
    echo Use chkchk filename.chk to check your checkpoint file
    echo ''
  endif
  else
    if ( $j == 2 ) then
       \mv surface.cube {$data}_density.cube
       if ( -e {$data}_density.cube ) then
         echo ''
         echo The density cube file {$data}_density.cube has been generated
         echo ''
       else
         echo An error occured, please check to make sure that your checkpoint file is good.  
         echo ''
         echo Use chkchk filename.chk to check your checkpoint file
         echo ''
       endif
    else
      if ( $j == 3 ) then
      \mv surface.cube {$data}_hl.cube
      if ( -e {$data}_hl.cube ) then
         echo ''
         echo The oribital cube file {$data}_hl.cube has been generated
         echo ''
       else
         echo An error occured, please check to make sure that your checkpoint file is good.  
         echo ''
         echo Use chkchk filename.chk to check your checkpoint file
         echo ''
      endif
      else
        \mv surface.cube {$data}_potential.cube
        if ( -e {$data}_potential.cube ) then
          echo ''
          echo The potential cube file {$data}_potential.cube has been generated
          echo ''
        else
          echo An error occured, please check to make sure that your checkpoint file is good.  
          echo ''
          echo Use chkchk filename.chk to check your checkpoint file
          echo ''
        endif
      endif
    endif
endif

(\rm surface.chk surface.log surface.err 1)>& /dev/null

exit

#.....................................................................

help:
echo " "
echo 'cubeprep will use Guassian 03 to generate a low resolution molecular '
echo '    orbital, potential, or density cube file'
echo ''
echo 'The default program is Gaussian 03.'
echo ''
echo ' To generate a molecular orbital cube file (filename.hl.cube) with only the homo and lumo:'
echo "    Syntax : cubeprep -hl filename "
echo " "
echo ' To generate a molecular orbital cube file (filename.cube) with more orbitals: '
echo "    Syntax : cubeprep filename [homo] [occ] [unocc]"
echo " "
echo " Filename is the name of the checkpoint file (minus the suffix (aka .chk))"
echo ''
echo ' [homo] is the highest occupied orbital number'
echo ' '
echo ' [occ] is the number of occupied orbitals you wish to generate'
echo ' '
echo ' [unocc] is the number of unoccupied orbitals you wish to generate'
echo ""
echo 'For example:  cubeprep temp 33 5 2 '
echo ''    
echo '	will generate a cube file with orbital 33(homo) 32 31 30 29 34(lumo) 35 '
echo ''
echo ' To generate a potential cube file (filename.potential.cube):'
echo '    Syntax : cubeprep -p filename '
echo ' '
echo ' To generate a density cube file (filename.density.cube):'
echo '    Syntax : cubeprep -d filename '
echo ' '

exit