Statistics
| Revision:

root / examples / Test / Dep_tscan_m @ 11

History | View | Annotate | Download (2.8 kB)

1
#!/bin/bash
2
export LANG=C
3
if [ $# -lt 1 ]; then
4
 echo "Use: $0 File.out [PES] [T]"
5
 exit
6
fi
7
Fout=$1
8
ItMax=`grep MAXCYC $Fout | tail -1 | awk '{print $3}'`
9
Nom=`grep PATHNAME $Fout | tail -1 | awk '{print $3}'`
10
PES=$2
11
Tgt=$3
12

    
13
WDir=`dirname $0`
14

    
15
NomGplot=${Nom}_m.gplot
16
yr="[-0.50:-0.42]"
17

    
18
if [ ! -s list ]; then
19
 echo "File list is missing"
20
 exit
21
fi
22
awk -f $WDir/Dep_tgt.awk $Fout 
23
cat <<EOF > $NomGplot
24
#!/usr/bin/gnuplot -persist
25
 set pointsize 2
26
 unset key
27
EOF
28
let ItM=ItMax-2
29
for i in `seq 0 $ItM`
30
  do
31
 xyz2scan ${Nom}_cart.${i} > /dev/null
32
 mv Scan.dat ${Nom}_${i}.dat
33
 cat <<EOF >>  $NomGplot
34
 set multiplot
35
 set origin 0.,0.
36
 set size 0.5,1.
37
 clear
38
 set xrange [1.:2.5]
39
 set yrange [-10:190]
40
 plot "HCN_irc.dat" u 1:3 w l ls 1
41
EOF
42
 if [ "$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
44
 fi
45
 if [ -s ${Nom}_spline.${i} ]; then
46
 echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
47
 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
48
 elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then
49
 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
50
 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
51
 else
52
 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
53
fi
54
 if [ "$Tgt" != "" ]; then
55
  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 4" >> $NomGplot
56
 fi
57
 cat <<EOF >>  $NomGplot
58
 set origin .505,0.
59
# set size 0.5,1.
60
 clear
61
 set yrange $yr
62
 set xrange [-10:190]
63
EOF
64
 echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
65
 echo "unset multiplot" >> $NomGplot
66
 echo "pause -1" >> $NomGplot
67
 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

    
103
chmod u+x ./$NomGplot
104
echo "./$NomGplot      to see the path"