Révision 11 examples/Test/Dep_tscan_m

Dep_tscan_m (revision 11)
1 1 
#!/bin/bash
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export LANG=C
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if [ $# -lt 3 ]; then
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if [ $# -lt 1 ]; then
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 echo "Use: $0 File.out [PES] [T]"
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 exit
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fi
......
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 set pointsize 2
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 unset key
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EOF
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let ItM=ItMax-1
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let ItM=ItMax-2
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for i in `seq 0 $ItM`
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  do
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 xyz2scan ${Nom}_cart.${i} > /dev/null
......
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 cat <<EOF >>  $NomGplot
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 set multiplot
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 set origin 0.,0.
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 set size 0.5
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 set size 0.5,1.
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 clear
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 set xrange [1.:2.5]
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 set yrange [-10:190]
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 plot "HCN_irc.dat" u 1:3 w l
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 plot "HCN_irc.dat" u 1:3 w l ls 1
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EOF
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 if [ "$PES" != "" ]; then
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  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" >> $NomGplot
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  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
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 fi
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 if [ -s ${Nom}_spline.${i} ]; then
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
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 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
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 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
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 elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
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 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
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 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
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 else
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
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fi
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 if [ "$Tgt" != "" ]; then
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  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >> $NomGplot
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  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 4" >> $NomGplot
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 fi
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 cat <<EOF >>  $NomGplot
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 set origin .505,0.
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# set size 0.5
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# set size 0.5,1.
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 clear
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 set yrange $yr
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 set xrange [-10:190]
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EOF
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 echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp" >> $NomGplot
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 echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
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 echo "unset multiplot" >> $NomGplot
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 echo "pause -1" >> $NomGplot
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 done
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let i=ItMax
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let i=ItMax-1
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 xyz2scan ${Nom}_cart.${i} > /dev/null
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 mv Scan.dat ${Nom}_${i}.dat
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 cat <<EOF >>  $NomGplot
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 set multiplot
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 set origin 0.,0.
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# set size 0.5
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# set size 0.5,1.
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 clear
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 set xrange [1.:2.5]
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 set yrange [-10:190]
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 plot "HCN_irc.dat" u 1:3 w l
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 plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1
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EOF
80 80 
 if [ "$PES" != "" ]; then
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  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" >> $NomGplot
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  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
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 fi
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 if [ -s ${Nom}_spline.${i} ]; then
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
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 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
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 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
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 elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
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 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
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 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
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 else
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
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 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
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fi
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 cat <<EOF >>  $NomGplot
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 set origin .505,0.
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# set size  0.5
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# set size  0.5,1.
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 clear
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 set yrange $yr
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 set xrange [-10:190]
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EOF
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 echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp" >> $NomGplot
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 echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
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 echo "unset multiplot" >> $NomGplot
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 echo "pause -1" >> $NomGplot
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  103
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chmod u+x ./$NomGplot


  		





  104
  
  
    
echo "./$NomGplot      to see the path"


  		





  
  104
  
    
echo "./$NomGplot      to see the path"


  		












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