#!/bin/bash
# Created 09/08/09
# Last modification 11/08/09

#-----------------------------------------------------------------------
# 1) Initial settings
#-----------------------------------------------------------------------
#PBS -l ncpus=1
#PBS -l mem=8000MB
#PBS -l walltime=72:00:00
#PBS -j oe

export FLD=gfp
export FLNM=gfp_nowater_charges_complete_opt_1_freq_2

#module load gaussian/g03-e01
module load gaussian/devel-modules 
module load gdvh01_725
#-----------------------------------------------------------------------
# 2) Print function
#-----------------------------------------------------------------------
print () {
start1='******************************************'
stop1='---------------------------------------------------------------------'
start2='Full mass-weighted force constant matrix:'
stop2='- Thermochemistry -'
start3='The archive entry for this job was punched.'

echo " Reduced output of $FLNM.log" > $WORK/$FLD/$FLNM\_red.log
echo " $(date)" >> $WORK/$FLD/$FLNM\_red.log
echo "" >> $WORK/$FLD/$FLNM\_red.log
ncont=0
while read line; do
echo " $line"
if [ "$line" = "$start1" -o "$line" = "$start2" -o "$line" = "$start3" ] ; then
      print=yes
fi
if [ "$line" = "$stop1" ] ; then
      ncont=$(($ncont+1))
fi
if [ "$print" = "yes" ] ; then
echo " $line" >> $WORK/$FLD/$FLNM\_red.log
fi
if [ "$line" = "$stop1" -a "$ncont" = "3" -o "$line" = "$stop2" ] ; then
      print=no
fi
done
}
#-----------------------------------------------------------------------
# 3) Run job
#-----------------------------------------------------------------------
gdv < $HOME/$FLD/$FLNM.com | print
#-----------------------------------------------------------------------
# 4) GaussView 3.0 format
#-----------------------------------------------------------------------
cp $WORK/$FLD/$FLNM\_red.log $WORK/$FLD/temp.dat
sed -e 's/Atom  AN/Atom AN/' $WORK/$FLD/$FLNM\_red.log > $WORK/$FLD/temp.dat
sed -e '/- Thermochemistry -/d' $WORK/$FLD/temp.dat > $WORK/$FLD/$FLNM\_red.log
rm $WORK/$FLD/temp.dat
#-----------------------------------------------------------------------

exit