root / examples / Test / Dep_tscan_m @ 8
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#!/bin/bash |
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export LANG=C |
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if [ $# -lt 3 ]; 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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Fout=$1 |
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ItMax=`grep MAXCYC $Fout | tail -1 | awk '{print $3}'`
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Nom=`grep PATHNAME $Fout | tail -1 | awk '{print $3}'`
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PES=$2 |
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Tgt=$3 |
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WDir=`dirname $0` |
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NomGplot=${Nom}_m.gplot
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yr="[-0.50:-0.42]" |
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if [ ! -s list ]; then |
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echo "File list is missing" |
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exit |
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fi |
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awk -f $WDir/Dep_tgt.awk $Fout |
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cat <<EOF > $NomGplot |
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#!/usr/bin/gnuplot -persist |
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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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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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mv Scan.dat ${Nom}_${i}.dat
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cat <<EOF >> $NomGplot |
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set multiplot |
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set origin 0.,0. |
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set size 0.5 |
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clear |
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set xrange [1.:2.5] |
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set yrange [-10:190] |
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plot "HCN_irc.dat" u 1:3 w l |
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EOF |
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if [ "$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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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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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" >> $NomGplot
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else |
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echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 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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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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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 "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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xyz2scan ${Nom}_cart.${i} > /dev/null
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mv Scan.dat ${Nom}_${i}.dat
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cat <<EOF >> $NomGplot |
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set multiplot |
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set origin 0.,0. |
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# set size 0.5 |
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clear |
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set xrange [1.:2.5] |
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set yrange [-10:190] |
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plot "HCN_irc.dat" u 1:3 w l |
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EOF |
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if [ "$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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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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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" >> $NomGplot
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else |
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echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 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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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 "unset multiplot" >> $NomGplot |
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echo "pause -1" >> $NomGplot |
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chmod u+x ./$NomGplot |
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echo "./$NomGplot to see the path" |