## Revision 11 examples/Test/Dep_tscan_p

Dep_tscan_p (revision 11)
58 58
 clear

59 59
 set xrange [1.:2.5]

60 60
 set yrange [-10:190]

61
 plot "HCN_irc.dat" u 1:3 w l

61
 plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1

62 62
EOF

63 63
 if [ "$PES" != "" ]; then  64  echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >>$NomGplot

64
  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" >> $NomGplot  65 65  fi  66 66  if [ "$Ext" = "_cart" ]; then

67 67
   if [ -s ${Nom}_spline.${i} ]; then

68
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot  69  echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >>$NomGplot

68
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p  ls 5" >> $NomGplot  69  echo "replot \"${Nom}_spline.${i}\" u 2:4 t \"Spline\" w l ls 5" >>$NomGplot

70 70
   elif [  -s ${Nom}_dbgtgt.${i} ]; then

71
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot  72  echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) w l" >> $NomGplot  71  echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >>$NomGplot

72
     echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) t \"Tangents\" w l ls 4" >>$NomGplot

73 73
   else

74
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot  74  echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >>$NomGplot

75 75
   fi

76 76
 else

77 77
   if [ -s ${Nom}_spline_${i}.dat ]; then

78
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot  79  echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp" >>$NomGplot

78
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot  79  echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp ls 5" >>$NomGplot

80 80
   elif [  -s ${Nom}_dbgtgt_${i}.dat ]; then

81
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot  82  echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l" >>$NomGplot

81
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot  82  echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l ls 4" >>$NomGplot

83 83
   else

84
     echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot  84  echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >>$NomGplot

85 85
   fi

86 86
 fi

87 87
 if [ "$Tgt" != "" ]; then  88  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >>$NomGplot

88
  echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 1" >> $NomGplot  89 89  fi  90 90  echo "pause -1" >>$NomGplot

91 91
 done

92
let i=ItMax

92
 let i=ItMax

93 93
 xyz2scan ${Nom}${Ext}.${i} > /dev/null  94 94  mv Scan.dat${Nom}_${i}.dat  95 95  cat <<EOF >>$NomGplot

96 96
 clear

97 97
 set xrange [1.:2.5]

98 98
 set yrange [-10:190]

99
 plot "HCN_irc.dat" u 1:3 w l

99
 plot "HCN_irc.dat" u 1:3 t " IRC" w l ls 1

100 100
EOF

101 101
 if [ "$PES" != "" ]; then  102  echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >>$NomGplot

102
  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" >> $NomGplot  103 103  fi  104 104  if [ -s${Nom}_spline.${i} ]; then  105  echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >>$NomGplot

106
 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot  105  echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >>$NomGplot

106
 echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot  107 107  elif [ -s${Nom}_dbgtgt_${i}.dat ]; then  108  echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >>$NomGplot

109
 echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >>$NomGplot

108
 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot  109  echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot  110 110  else  111  echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >>$NomGplot

111
 echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot  112 112 fi  113 113  echo "pause -1" >>$NomGplot

114 114
chmod u+x \$NomGplot


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