Chimie Théorique » OpenPath

#!/bin/bash

if [ $# -lt 4 ]; then

 echo "Use: $0 File.out MaxCyc PathName NGeomF"

 exit

fi

Fout=$1

ItMax=$2

Nom=$3

NGeomF=$4

export LANG=C

echo "#ItMax=$ItMax"

echo "#Nom=$Nom"

echo "#NGeomF"=$NGeomF

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

 echo "Using files ${Nom}${Ext}.XX"

if [ -s $Nom.datl ]; then

 it=1

 while [ -s $Nom.datl_${it} ]

  do

 let it=it+1

 done

 echo "Moving $Nom.datl into $Nom.datl_${it}"

 mv $Nom.datl $Nom.datl_${it}

fi

echo "Creating $Nom.datl"

for i in `seq 0 $ItMax`

 do

  xyz2path  ${Nom}${Ext}.$i 

 cat Scan.dat >> $Nom.datl

 echo " " >> $Nom.datl

 echo " " >> $Nom.datl

done 

E0=`head -1 Scan.dat | awk '{print $NF}' `

cat << EOF > ${Nom}_l.gplot

#!/usr/bin/gnuplot -persist

 set pointsize 2

 Eref=$E0

 Conv=627.51

EOF

for i in `seq 1 $ItMax`

do

 echo "plot \"$Nom.datl\" i 0 u 1:(\$2-Eref)*Conv w lp " >> ${Nom}_l.gplot

 echo "replot \"$Nom.datl\" i $i u 1:(\$2-Eref)*Conv w lp " >> ${Nom}_l.gplot

 echo "pause -1" >> ${Nom}_l.gplot

done

 echo "pause -1" >> ${Nom}_l.gplot

cat << EOF > ${Nom}_l2.gplot

#!/usr/bin/gnuplot -persist

 set pointsize 2

 Eref=$E0

 Conv=627.51

EOF

 echo "plot \"$Nom.datl\" i 0 u 1:(\$2-Eref)*Conv w lp " >>  ${Nom}_l2.gplot

for i in `seq 1 $ItMax`

do

 echo "replot \"$Nom.datl\" i $i u 1:(\$2-Eref)*Conv w lp " >>  ${Nom}_l2.gplot

done

cat << EOF > ${Nom}_l3.gplot

#!/usr/bin/gnuplot -persist

 set pointsize 2

 Eref=$E0

 Conv=627.51

EOF

 echo "plot \"$Nom.datl\" i 0 u 0:(\$2-Eref)*Conv w lp " >>  ${Nom}_l3.gplot

for i in `seq 1 $ItMax`

do

 echo "replot \"$Nom.datl\" i $i u 0:(\$2-Eref)*Conv w lp " >>  ${Nom}_l3.gplot

done

chmod u+x ${Nom}_l.gplot ${Nom}_l2.gplot ${Nom}_l3.gplot