Révision 12 examples/Test/Dep_tscan_m
| Dep_tscan_m (revision 12) | ||
|---|---|---|
| 19 | 19 |
echo "File list is missing" |
| 20 | 20 |
exit |
| 21 | 21 |
fi |
| 22 |
|
|
| 23 |
if [ -s ${Nom}_cart.0 ]; then
|
|
| 24 |
Ext=_cart |
|
| 25 |
elif [ -s ${Nom}.0 ]; then
|
|
| 26 |
Ext="" |
|
| 27 |
else |
|
| 28 |
echo "Cannot find ${Nom}.0 nor ${Nom}_cart.0 -- ERROR"
|
|
| 29 |
exit |
|
| 30 |
fi |
|
| 31 |
|
|
| 22 | 32 |
awk -f $WDir/Dep_tgt.awk $Fout |
| 23 | 33 |
cat <<EOF > $NomGplot |
| 24 | 34 |
#!/usr/bin/gnuplot -persist |
| 25 | 35 |
set pointsize 2 |
| 26 | 36 |
unset key |
| 27 | 37 |
EOF |
| 28 |
let ItM=ItMax-2 |
|
| 38 |
|
|
| 39 |
let ItM=ItMax-1 |
|
| 29 | 40 |
for i in `seq 0 $ItM` |
| 30 | 41 |
do |
| 31 |
xyz2scan ${Nom}_cart.${i} > /dev/null
|
|
| 42 |
xyz2scan ${Nom}${Ext}.${i} > /dev/null
|
|
| 32 | 43 |
mv Scan.dat ${Nom}_${i}.dat
|
| 44 |
|
|
| 45 |
if [ "$Ext" = "" ]; then |
|
| 46 |
# We are analysing a calculation done in cartesian. |
|
| 47 |
# We have to analyse the spline file and maybe also the tangent file. |
|
| 48 |
if [ -s ${Nom}_spline.${i} ]; then
|
|
| 49 |
xyz2scan ${Nom}_spline.${i} > /dev/null
|
|
| 50 |
mv Scan.dat ${Nom}_spline_${i}.dat
|
|
| 51 |
fi |
|
| 52 |
if [ -s ${Nom}_dbgtgt.${i} ]; then
|
|
| 53 |
xyz2scan ${Nom}_dbgtgt.${i} > /dev/null
|
|
| 54 |
mv Scan.dat ${Nom}_dbgtgt_${i}.dat
|
|
| 55 |
fi |
|
| 56 |
fi |
|
| 57 |
|
|
| 33 | 58 |
cat <<EOF >> $NomGplot |
| 34 | 59 |
set multiplot |
| 35 | 60 |
set origin 0.,0. |
| ... | ... | |
| 40 | 65 |
plot "HCN_irc.dat" u 1:3 w l ls 1 |
| 41 | 66 |
EOF |
| 42 | 67 |
if [ "$PES" != "" ]; then |
| 43 |
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 |
|
| 68 |
cat <<EOF >> $NomGplot |
|
| 69 |
replot "HCN_PES_2D.dat" u 1:2 t "" w l ls 2, \ |
|
| 70 |
"HCN_PES_2D.dat" u 1:(-\$2) t "" w l ls 2,\ |
|
| 71 |
"HCN_PES_2D.dat" u 1:(360-\$2) t "" w l ls 2 |
|
| 72 |
EOF |
|
| 44 | 73 |
fi |
| 45 | 74 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 46 | 75 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
| ... | ... | |
| 59 | 88 |
# set size 0.5,1. |
| 60 | 89 |
clear |
| 61 | 90 |
set yrange $yr |
| 62 |
set xrange [-10:190] |
|
| 91 |
set xrange [-5:185] |
|
| 92 |
plot "HCN_irc.dat" u 3:4 t "IRC" w l ls 1 |
|
| 63 | 93 |
EOF |
| 64 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
|
|
| 94 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 5" >> $NomGplot
|
|
| 65 | 95 |
echo "unset multiplot" >> $NomGplot |
| 66 | 96 |
echo "pause -1" >> $NomGplot |
| 67 | 97 |
done |
| 68 |
let i=ItMax-1 |
|
| 69 |
xyz2scan ${Nom}_cart.${i} > /dev/null
|
|
| 70 |
mv Scan.dat ${Nom}_${i}.dat
|
|
| 71 |
cat <<EOF >> $NomGplot |
|
| 72 |
set multiplot |
|
| 73 |
set origin 0.,0. |
|
| 74 |
# set size 0.5,1. |
|
| 75 |
clear |
|
| 76 |
set xrange [1.:2.5] |
|
| 77 |
set yrange [-10:190] |
|
| 78 |
plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1 |
|
| 79 |
EOF |
|
| 80 |
if [ "$PES" != "" ]; then |
|
| 81 |
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 |
|
| 82 |
fi |
|
| 83 |
if [ -s ${Nom}_spline.${i} ]; then
|
|
| 84 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 85 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
|
|
| 86 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
|
| 87 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 88 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
|
|
| 89 |
else |
|
| 90 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 91 |
fi |
|
| 92 |
cat <<EOF >> $NomGplot |
|
| 93 |
set origin .505,0. |
|
| 94 |
# set size 0.5,1. |
|
| 95 |
clear |
|
| 96 |
set yrange $yr |
|
| 97 |
set xrange [-10:190] |
|
| 98 |
EOF |
|
| 99 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
|
|
| 100 |
echo "unset multiplot" >> $NomGplot |
|
| 101 |
echo "pause -1" >> $NomGplot |
|
| 102 | 98 |
|
| 103 | 99 |
chmod u+x ./$NomGplot |
| 104 | 100 |
echo "./$NomGplot to see the path" |
| 101 |
|
|
| 102 |
|
|
Formats disponibles : Unified diff