Chimie Théorique » Opt'n Path

#!/bin/bash

export LANG=C

if [ $# -lt 1 ]; then

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

 exit

fi

WDir=`dirname $0`

Fout=$1

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

let ItMax=ItMax-1

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

PES=$2

Tgt=$3

NGplot=${Nom}_movie.gplot

# For gif files (that may be joined into an mpeg)

Term=gif

Ext=gif

# For postscript eps files

#Term="postscript eps enhanced color solid"

#Ext=eps

# DefTerm is the default terminal (=screen)

# wxt is better for Linux, but x11 is more general

DefTerm=x11

if [ ! -s list ]; then

 echo "File list is missing"

 exit

fi

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

 ExtF=_cart

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

 ExtF=""

else

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

 exit

fi

awk -f $WDir/Dep_tgt.awk $Fout 

cat <<EOF > $NGplot

#!/usr/bin/gnuplot 

 set xrange [1.:2.25]

 set yrange [-10:190]

 set pointsize 2

 set style line 1 linetype 3 pointtype 3 linewidth 3

 unset key

 set term $DefTerm

EOF

let ItM=ItMax-1

for i in `seq 0 $ItM`

  do

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

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

 echo "plot \"HCN_irc.dat\" u 1:3 w l lw 2" >> ${NGplot}

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

  echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> ${NGplot}

 fi

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

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

 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 1" >> ${NGplot}

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

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

 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 1" >> ${NGplot}

 else

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

fi

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

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

 fi

 IMov=`echo $i | awk '{ It="000" $1; l=length(It); print substr(It,l-2,3)}' `

 cat <<EOF >> ${NGplot}

 pause 0.5

 set term $Term

 set output "${Nom}_${IMov}.$Ext"

 replot

 unset output

 set term $DefTerm

EOF

 done

let i=ItMax

 awk -f $WDir/Path2dat.awk  ${Nom}.${i} > ${Nom}_${i}.dat

 echo "plot \"HCN_irc.dat\" u 1:3 w l lw 2" >> ${NGplot}

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

  echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> ${NGplot}

 fi

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

 IMov=`echo $i | awk '{ It="000" $1; l=length(It); print substr(It,l-2,3)}' `

 cat <<EOF >> ${NGplot}

 set term $Term

 set output "${Nom}_${IMov}.$Ext"

 replot

 unset output

 set term $DefTerm

EOF

echo "./${NGplot}      to see the path"

chmod u+x ./${NGplot}