Chimie Théorique » Opt'n Path

#!/bin/bash

export LANG=C

if [ $# -lt 1 ]; then

 echo "Use: $0 File.out  [PES] [T]"

 exit

fi

Fout=$1

ItMax=`grep MAXCYC $Fout | tail -1 | awk '{print $3}'`

Nom=`grep PATHNAME $Fout | tail -1 | awk '{print $3}'`

PES=$2

Tgt=$3

WDir=`dirname $0`

NomGplot=${Nom}_p.gplot

if [ ! -s list ]; then

 echo "File list is missing"

 exit

fi

if [ -s ${Nom}_cart.0 ]; then

 Ext=_cart

elif [ -s ${Nom}.0 ]; then

 Ext=""

else

 echo "Cannot find ${Nom}.0 nor ${Nom}_cart.0 -- ERROR"

 exit

fi

awk -f $WDir/Dep_tgt.awk $Fout 

cat <<EOF > $NomGplot

#!/usr/bin/gnuplot -persist

 set pointsize 2

 set origin 0.,0.

 set size square 1

EOF

let ItM=ItMax-2

for i in `seq 0 $ItM`

  do

 xyz2scan ${Nom}${Ext}.${i} > /dev/null

 mv Scan.dat ${Nom}_${i}.dat

if [ "$Ext" = "" ]; then

# We are analysing a calculation done in cartesian. 

# We have to  analyse the spline file and maybe also the tangent file.

 if [ -s ${Nom}_spline.${i} ]; then

   xyz2scan ${Nom}_spline.${i}  > /dev/null

   mv Scan.dat  ${Nom}_spline_${i}.dat

 fi

 if [  -s ${Nom}_dbgtgt.${i} ]; then

   xyz2scan ${Nom}_dbgtgt.${i}  > /dev/null

   mv Scan.dat  ${Nom}_dbgtgt_${i}.dat

 fi

fi

 cat <<EOF >>  $NomGplot

 clear

 set xrange [1.:2.5]

 set yrange [-10:190]

 plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1

EOF

 if [ "$PES" != "" ]; then

  echo "replot \"HCN_PES_2D.dat\" u 1:2 t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) t \"\" w l ls 2" >> $NomGplot

 fi

 if [ "$Ext" = "_cart" ]; then

   if [ -s ${Nom}_spline.${i} ]; then

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p  ls 5" >> $NomGplot

     echo "replot \"${Nom}_spline.${i}\" u 2:4  t \"Spline\" w l ls 5" >> $NomGplot

   elif [  -s ${Nom}_dbgtgt.${i} ]; then

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

     echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) t \"Tangents\" w l ls 4" >> $NomGplot

   else

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

   fi

 else

   if [ -s ${Nom}_spline_${i}.dat ]; then

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot

     echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

   elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

     echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l ls 4" >> $NomGplot

   else

     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

   fi

 fi

 if [ "$Tgt" != "" ]; then

  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 1" >> $NomGplot

 fi

 echo "pause -1" >> $NomGplot

 done

 let i=ItMax-1

 xyz2scan ${Nom}${Ext}.${i} > /dev/null

 mv Scan.dat ${Nom}_${i}.dat

 cat <<EOF >>  $NomGplot

 clear

 set xrange [1.:2.5]

 set yrange [-10:190]

 plot "HCN_irc.dat" u 1:3 t " IRC" w l ls 1

EOF

 if [ "$PES" != "" ]; then

  echo "replot \"HCN_PES_2D.dat\" u 1:2  t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2)  t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2)  t \"\" w l ls 2" >> $NomGplot

 fi

 if [ -s ${Nom}_spline.${i} ]; then

 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot

 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot

 elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then

 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot

 else

 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot

fi

 echo "pause -1" >> $NomGplot

chmod u+x $NomGplot

echo "./$NomGplot      to see the path"