#!/bin/tcsh -f
# 
#  This script was supplied by Lisa M. Perez at the Laboratory
#     for Molecular Simulation at Texas A&M University and is provided 
#     on an "as is" basis.
#
#     http://www.chem.tamu.edu/LMS
#     
# ....................................................................        
# HELP ...............................................................        
# ....................................................................        
if ( $#argv == 0 ) goto help
foreach i ( $* )
    switch ($i) 
    case -help : 
       goto help
    breaksw
    case -h : 
       goto help
    endsw
end
 
 
# ....................................................................        
# PARAMETRAGE .......................................................
# ....................................................................        

set q = 0
set r = 0
set p = g03
set t = 1:00:00

@ ivar=0
foreach i ( $* )
    @ ivar++
    switch ($i) 
      case -s2
        set q=1
        set t=24:00:00
      breaksw
      case -s3
        set q=2
        set t=200:00:00
      breaksw
      case -s4
        set q=3
        set t=4:00:00
      breaksw
      case -p
        set q=4
        set t=100:00:00
      breaksw
      case -p1
        set q=5
        set t=200:00:00
      breaksw
      case -g98
        set p=g98
      breaksw
      case -r
        set r=1
      breaksw
    endsw
end

 
# ....................................................................        
# PREPARATION DES DONNEES ...........................................
# ....................................................................        

set data=$argv[$#argv]

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

set olddir=$cwd

echo "#! /bin/csh -f" > $data.job
echo '#' >> $data.job

if ($q == 0) then
set queue = serial1
else
if ($q == 1) then
set queue = serial2
else
if ($q == 2) then
set queue = serial3
else
if ($q == 3) then
set queue = serial4
else
if ($q == 4) then
set queue = parallel
else
set queue = parallel1
endif
endif
endif
endif
endif

if ($q == 4) then
echo '#PBS -q' $queue '-l ncpus=4,mem=4gb,cput='$t >> $data.job
else
if ($q == 5) then
echo '#PBS -q' $queue ' -l ncpus=2,mem=2gb,cput='$t >> $data.job
else
echo '#PBS -q' $queue ' -l ncpus=1,mem=1gb,cput='$t >> $data.job
endif
endif

echo '' >> $data.job
if ( -e $HOME/.cshrc ) then
echo 'source ' $HOME'/.cshrc' >> $data.job
echo '' >> $data.job
endif
if ( -e $HOME/.tcshrc ) then
echo 'source ' $HOME'/.tcshrc' >> $data.job
echo '' >> $data.job
endif
if ( $p == g03 ) then
echo 'setenv g03root /chem/g03' >> $data.job
echo 'source $g03root/g03/bsd/g03.login' >> $data.job
echo '' >> $data.job
else
echo 'setenv g98root /chem/g98A.11 ' >> $data.job
echo 'source $g98root/g98/bsd/g98.login' >> $data.job
echo '' >> $data.job
endif

echo 'cd $TMPDIR' >> $data.job
echo '' >> $data.job

if ( $q == 4 ) then
echo 'echo -M- 400000000 > Default.Route ' >> $data.job
echo 'echo -P- 4 >> Default.Route ' >> $data.job
echo '' >> $data.job
else 
if ( $q == 5 ) then
echo 'echo -M- 200000000 > Default.Route ' >> $data.job
echo 'echo -P- 2 >> Default.Route ' >> $data.job
echo '' >> $data.job
else
echo 'echo -M- 100000000 > Default.Route ' >> $data.job
echo '' >> $data.job
endif

echo 'cp' $olddir/{$data}.com $data >> $data.job

if ($r == 0) then
  echo '( ' $p' <' $data  '> ' $olddir/{$data}.log ') >&' {$data}.err   >> $data.job 
else
  echo '( ' $p' <' $data  '>> ' $olddir/{$data}.log ') >&' {$data}.err   >> $data.job 
endif
endif

echo 'cat' {$data}.err '>> ' $olddir/{$data}.log >> $data.job

echo 'exit' >> $data.job

\mv $data.job $data.job

echo ''
echo ' The job file' $data.job ' has been created and submitted to the queue' $queue
chmod 700 $data.job
 qsub $data.job
echo ''
qstat
echo ''
exit

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

help:
clear
echo " "
echo "This script was specifically set up for the PBS queueing system on chmsgi.chem.tamu.edu "
echo " "
echo "Syntax : qprep [-s2] [-s3] [-s4] [-p] [-p1] [-g98] [-r] filename"
echo "       : Flags are typed without the brackets"
echo "       : e.g. qprep -s2 o2opt"
echo "       : this will submit the job o2opt.job to the serial2 queue"
echo " "
echo " filename is the name of the input file (minus the suffix)"
echo ""
echo " The default program is G03"
echo ""
echo " The default queue is serial1 "
echo " "
echo " The different Options that are available:"
echo ""
echo " -s2     : submits the job to the serial2 queue "
echo " -s3     : submits the job to the serial3 queue "
echo " -s4     : submits the job to the serial4 queue "
echo " -p      : submits the job to the parallel queue "
echo " -p1     : submits the job to the parallel1 queue "
echo "         : do not include %nproc in your input file"
echo ""
echo " -g98    : run g98 instead of G03"
echo " -r      : appends the output to the old output file"
echo "           this option is for restart jobs"
echo ""

echo " "
exit