root / examples / Test / Dep_tscan_p @ 1
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| 1 | 1 | pfleura2 | #!/bin/bash |
|---|---|---|---|
| 2 | 1 | pfleura2 | export LANG=C |
| 3 | 1 | pfleura2 | if [ $# -lt 1 ]; then |
| 4 | 1 | pfleura2 | echo "Use: $0 File.out [PES] [T]" |
| 5 | 1 | pfleura2 | exit |
| 6 | 1 | pfleura2 | fi |
| 7 | 1 | pfleura2 | Fout=$1 |
| 8 | 1 | pfleura2 | ItMax=`grep MAXCYC $Fout | tail -1 | awk '{print $3}'`
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| 9 | 1 | pfleura2 | Nom=`grep PATHNAME $Fout | tail -1 | awk '{print $3}'`
|
| 10 | 1 | pfleura2 | PES=$2 |
| 11 | 1 | pfleura2 | Tgt=$3 |
| 12 | 1 | pfleura2 | |
| 13 | 1 | pfleura2 | WDir=`dirname $0` |
| 14 | 1 | pfleura2 | |
| 15 | 1 | pfleura2 | |
| 16 | 1 | pfleura2 | NomGplot=${Nom}_p.gplot
|
| 17 | 1 | pfleura2 | if [ ! -s list ]; then |
| 18 | 1 | pfleura2 | echo "File list is missing" |
| 19 | 1 | pfleura2 | exit |
| 20 | 1 | pfleura2 | fi |
| 21 | 1 | pfleura2 | |
| 22 | 1 | pfleura2 | if [ -s ${Nom}_cart.0 ]; then
|
| 23 | 1 | pfleura2 | Ext=_cart |
| 24 | 1 | pfleura2 | elif [ -s ${Nom}.0 ]; then
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| 25 | 1 | pfleura2 | Ext="" |
| 26 | 1 | pfleura2 | else |
| 27 | 1 | pfleura2 | echo "Cannot find ${Nom}.0 nor ${Nom}_cart.0 -- ERROR"
|
| 28 | 1 | pfleura2 | exit |
| 29 | 1 | pfleura2 | fi |
| 30 | 1 | pfleura2 | |
| 31 | 1 | pfleura2 | awk -f $WDir/Dep_tgt.awk $Fout |
| 32 | 1 | pfleura2 | cat <<EOF > $NomGplot |
| 33 | 1 | pfleura2 | #!/usr/bin/gnuplot -persist |
| 34 | 1 | pfleura2 | set term x11 |
| 35 | 1 | pfleura2 | set pointsize 2 |
| 36 | 1 | pfleura2 | set origin 0.,0. |
| 37 | 1 | pfleura2 | set size square 1 |
| 38 | 1 | pfleura2 | EOF |
| 39 | 1 | pfleura2 | let ItM=ItMax-1 |
| 40 | 1 | pfleura2 | for i in `seq 0 $ItM` |
| 41 | 1 | pfleura2 | do |
| 42 | 1 | pfleura2 | xyz2scan ${Nom}${Ext}.${i} > /dev/null
|
| 43 | 1 | pfleura2 | mv Scan.dat ${Nom}_${i}.dat
|
| 44 | 1 | pfleura2 | if [ "$Ext" = "" ]; then |
| 45 | 1 | pfleura2 | # We are analysing a calculation done in cartesian. |
| 46 | 1 | pfleura2 | # We have to analyse the spline file and maybe also the tangent file. |
| 47 | 1 | pfleura2 | if [ -s ${Nom}_spline.${i} ]; then
|
| 48 | 1 | pfleura2 | xyz2scan ${Nom}_spline.${i} > /dev/null
|
| 49 | 1 | pfleura2 | mv Scan.dat ${Nom}_spline_${i}.dat
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| 50 | 1 | pfleura2 | fi |
| 51 | 1 | pfleura2 | if [ -s ${Nom}_dbgtgt.${i} ]; then
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| 52 | 1 | pfleura2 | xyz2scan ${Nom}_dbgtgt.${i} > /dev/null
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| 53 | 1 | pfleura2 | mv Scan.dat ${Nom}_dbgtgt_${i}.dat
|
| 54 | 1 | pfleura2 | fi |
| 55 | 1 | pfleura2 | fi |
| 56 | 1 | pfleura2 | |
| 57 | 1 | pfleura2 | cat <<EOF >> $NomGplot |
| 58 | 1 | pfleura2 | clear |
| 59 | 1 | pfleura2 | set xrange [1.:2.5] |
| 60 | 1 | pfleura2 | set yrange [-10:190] |
| 61 | 1 | pfleura2 | plot "HCN_irc.dat" u 1:3 w l |
| 62 | 1 | pfleura2 | EOF |
| 63 | 1 | pfleura2 | if [ "$PES" != "" ]; then |
| 64 | 1 | pfleura2 | 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" >> $NomGplot |
| 65 | 1 | pfleura2 | fi |
| 66 | 1 | pfleura2 | if [ "$Ext" = "_cart" ]; then |
| 67 | 1 | pfleura2 | if [ -s ${Nom}_spline.${i} ]; then
|
| 68 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 69 | 1 | pfleura2 | echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
| 70 | 1 | pfleura2 | elif [ -s ${Nom}_dbgtgt.${i} ]; then
|
| 71 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 72 | 1 | pfleura2 | echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
| 73 | 1 | pfleura2 | else |
| 74 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
| 75 | 1 | pfleura2 | fi |
| 76 | 1 | pfleura2 | else |
| 77 | 1 | pfleura2 | if [ -s ${Nom}_spline_${i}.dat ]; then
|
| 78 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 79 | 1 | pfleura2 | echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp" >> $NomGplot
|
| 80 | 1 | pfleura2 | elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 81 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 82 | 1 | pfleura2 | echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l" >> $NomGplot
|
| 83 | 1 | pfleura2 | else |
| 84 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
| 85 | 1 | pfleura2 | fi |
| 86 | 1 | pfleura2 | fi |
| 87 | 1 | pfleura2 | if [ "$Tgt" != "" ]; then |
| 88 | 1 | pfleura2 | echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >> $NomGplot
|
| 89 | 1 | pfleura2 | fi |
| 90 | 1 | pfleura2 | echo "pause -1" >> $NomGplot |
| 91 | 1 | pfleura2 | done |
| 92 | 1 | pfleura2 | let i=ItMax |
| 93 | 1 | pfleura2 | xyz2scan ${Nom}${Ext}.${i} > /dev/null
|
| 94 | 1 | pfleura2 | mv Scan.dat ${Nom}_${i}.dat
|
| 95 | 1 | pfleura2 | cat <<EOF >> $NomGplot |
| 96 | 1 | pfleura2 | clear |
| 97 | 1 | pfleura2 | set xrange [1.:2.5] |
| 98 | 1 | pfleura2 | set yrange [-10:190] |
| 99 | 1 | pfleura2 | plot "HCN_irc.dat" u 1:3 w l |
| 100 | 1 | pfleura2 | EOF |
| 101 | 1 | pfleura2 | if [ "$PES" != "" ]; then |
| 102 | 1 | pfleura2 | 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 |
| 103 | 1 | pfleura2 | fi |
| 104 | 1 | pfleura2 | if [ -s ${Nom}_spline.${i} ]; then
|
| 105 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 106 | 1 | pfleura2 | echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
| 107 | 1 | pfleura2 | elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 108 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
| 109 | 1 | pfleura2 | echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
| 110 | 1 | pfleura2 | else |
| 111 | 1 | pfleura2 | echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
| 112 | 1 | pfleura2 | fi |
| 113 | 1 | pfleura2 | echo "pause -1" >> $NomGplot |
| 114 | 1 | pfleura2 | chmod u+x $NomGplot |
| 115 | 1 | pfleura2 | |
| 116 | 1 | pfleura2 | echo "./$NomGplot to see the path" |