1 | # ---------------------------------------------------------------------- |
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2 | # COMPONENT: MoleculeViewer - view a molecule in 3D |
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3 | # |
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4 | # This widget brings up a 3D representation of a molecule, which you |
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5 | # can rotate. It extracts atoms and bonds from the Rappture XML |
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6 | # representation for a <molecule>. |
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7 | # ====================================================================== |
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8 | # AUTHOR: Michael McLennan, Purdue University |
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9 | # Copyright (c) 2004-2005 |
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10 | # Purdue Research Foundation, West Lafayette, IN |
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11 | # ====================================================================== |
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12 | package require Itk |
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13 | package require vtk |
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14 | package require vtkinteraction |
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15 | package require BLT |
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16 | |
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17 | option add *MoleculeViewer.width 4i widgetDefault |
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18 | option add *MoleculeViewer.height 4i widgetDefault |
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19 | option add *MoleculeViewer.backdrop black widgetDefault |
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20 | |
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21 | blt::bitmap define MoleculeViewer-reset { |
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22 | #define reset_width 12 |
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23 | #define reset_height 12 |
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24 | static unsigned char reset_bits[] = { |
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25 | 0x00, 0x00, 0x00, 0x00, 0xfc, 0x03, 0x04, 0x02, 0x04, 0x02, 0x04, 0x02, |
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26 | 0x04, 0x02, 0x04, 0x02, 0x04, 0x02, 0xfc, 0x03, 0x00, 0x00, 0x00, 0x00}; |
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27 | } |
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28 | |
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29 | blt::bitmap define MoleculeViewer-zoomin { |
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30 | #define zoomin_width 12 |
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31 | #define zoomin_height 12 |
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32 | static unsigned char zoomin_bits[] = { |
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33 | 0x7c, 0x00, 0x82, 0x00, 0x11, 0x01, 0x11, 0x01, 0x7d, 0x01, 0x11, 0x01, |
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34 | 0x11, 0x01, 0x82, 0x03, 0xfc, 0x07, 0x80, 0x0f, 0x00, 0x0f, 0x00, 0x06}; |
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35 | } |
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36 | |
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37 | blt::bitmap define MoleculeViewer-zoomout { |
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38 | #define zoomout_width 12 |
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39 | #define zoomout_height 12 |
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40 | static unsigned char zoomout_bits[] = { |
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41 | 0x7c, 0x00, 0x82, 0x00, 0x01, 0x01, 0x01, 0x01, 0x7d, 0x01, 0x01, 0x01, |
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42 | 0x01, 0x01, 0x82, 0x03, 0xfc, 0x07, 0x80, 0x0f, 0x00, 0x0f, 0x00, 0x06}; |
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43 | } |
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44 | |
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45 | blt::bitmap define MoleculeViewer-atoms { |
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46 | #define atoms_width 12 |
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47 | #define atoms_height 12 |
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48 | static unsigned char atoms_bits[] = { |
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49 | 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x48, 0x02, 0x4c, 0x02, 0xc8, 0x03, |
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50 | 0x48, 0x02, 0x48, 0x02, 0x5c, 0x02, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00}; |
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51 | } |
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52 | |
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53 | itcl::class Rappture::MoleculeViewer { |
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54 | inherit itk::Widget |
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55 | |
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56 | itk_option define -backdrop backdrop Backdrop "black" |
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57 | itk_option define -device device Device "" |
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58 | |
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59 | constructor {tool args} { # defined below } |
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60 | destructor { # defined below } |
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61 | |
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62 | protected method _render {} |
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63 | protected method _zoom {option} |
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64 | protected method _move {option x y} |
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65 | protected method _3dView {theta phi} |
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66 | protected method _fixLabels {{option position}} |
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67 | protected method _color2rgb {color} |
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68 | |
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69 | private variable _tool "" ;# tool containing this viewer |
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70 | private variable _actors "" ;# list of actors in renderer |
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71 | private variable _label2atom ;# maps 2D text actor => underlying atom |
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72 | private variable _view ;# view params for 3D view |
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73 | private variable _limits ;# limits of x/y/z axes |
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74 | private variable _click ;# info used for _move operations |
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75 | } |
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76 | |
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77 | itk::usual MoleculeViewer { |
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78 | } |
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79 | |
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80 | # ---------------------------------------------------------------------- |
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81 | # CONSTRUCTOR |
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82 | # ---------------------------------------------------------------------- |
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83 | itcl::body Rappture::MoleculeViewer::constructor {tool args} { |
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84 | set _tool $tool |
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85 | |
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86 | itk_option add hull.width hull.height |
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87 | pack propagate $itk_component(hull) no |
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88 | |
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89 | vtkRenderWindow $this-renWin |
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90 | vtkRenderer $this-ren |
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91 | $this-renWin AddRenderer $this-ren |
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92 | |
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93 | vtkRenderWindowInteractor $this-int |
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94 | $this-int SetRenderWindow $this-renWin |
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95 | |
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96 | vtkSphereSource $this-sphere |
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97 | $this-sphere SetRadius 1.0 |
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98 | $this-sphere SetThetaResolution 18 |
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99 | $this-sphere SetPhiResolution 18 |
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100 | |
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101 | vtkPolyDataMapper $this-map |
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102 | $this-map SetInput [$this-sphere GetOutput] |
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103 | |
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104 | vtkCoordinate $this-xyzconv |
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105 | $this-xyzconv SetCoordinateSystemToWorld |
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106 | |
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107 | set _view(theta) 0 |
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108 | set _view(phi) 0 |
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109 | |
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110 | itk_component add controls { |
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111 | frame $itk_interior.cntls |
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112 | } { |
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113 | usual |
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114 | rename -background -controlbackground controlBackground Background |
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115 | } |
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116 | pack $itk_component(controls) -side right -fill y |
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117 | |
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118 | itk_component add reset { |
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119 | button $itk_component(controls).reset \ |
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120 | -borderwidth 1 -padx 1 -pady 1 \ |
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121 | -bitmap MoleculeViewer-reset \ |
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122 | -command [itcl::code $this _zoom reset] |
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123 | } { |
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124 | usual |
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125 | ignore -borderwidth |
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126 | rename -highlightbackground -controlbackground controlBackground Background |
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127 | } |
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128 | pack $itk_component(reset) -padx 4 -pady 4 |
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129 | Rappture::Tooltip::for $itk_component(reset) "Reset the view to the default zoom level" |
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130 | |
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131 | itk_component add zoomin { |
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132 | button $itk_component(controls).zin \ |
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133 | -borderwidth 1 -padx 1 -pady 1 \ |
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134 | -bitmap MoleculeViewer-zoomin \ |
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135 | -command [itcl::code $this _zoom in] |
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136 | } { |
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137 | usual |
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138 | ignore -borderwidth |
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139 | rename -highlightbackground -controlbackground controlBackground Background |
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140 | } |
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141 | pack $itk_component(zoomin) -padx 4 -pady 4 |
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142 | Rappture::Tooltip::for $itk_component(zoomin) "Zoom in" |
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143 | |
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144 | itk_component add zoomout { |
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145 | button $itk_component(controls).zout \ |
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146 | -borderwidth 1 -padx 1 -pady 1 \ |
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147 | -bitmap MoleculeViewer-zoomout \ |
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148 | -command [itcl::code $this _zoom out] |
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149 | } { |
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150 | usual |
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151 | ignore -borderwidth |
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152 | rename -highlightbackground -controlbackground controlBackground Background |
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153 | } |
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154 | pack $itk_component(zoomout) -padx 4 -pady 4 |
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155 | Rappture::Tooltip::for $itk_component(zoomout) "Zoom out" |
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156 | |
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157 | itk_component add labels { |
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158 | label $itk_component(controls).labels \ |
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159 | -borderwidth 1 -padx 1 -pady 1 \ |
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160 | -bitmap MoleculeViewer-atoms |
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161 | } { |
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162 | usual |
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163 | ignore -borderwidth |
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164 | rename -highlightbackground -controlbackground controlBackground Background |
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165 | } |
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166 | pack $itk_component(labels) -padx 4 -pady 8 -ipadx 1 -ipady 1 |
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167 | Rappture::Tooltip::for $itk_component(labels) "Show/hide the labels on atoms" |
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168 | bind $itk_component(labels) <ButtonPress> \ |
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169 | [itcl::code $this _fixLabels toggle] |
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170 | |
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171 | # |
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172 | # RENDERING AREA |
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173 | # |
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174 | itk_component add area { |
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175 | frame $itk_interior.area |
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176 | } |
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177 | pack $itk_component(area) -expand yes -fill both |
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178 | bind $itk_component(area) <Configure> \ |
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179 | [itcl::code $this _fixLabels] |
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180 | |
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181 | itk_component add renderer { |
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182 | vtkTkRenderWidget $itk_component(area).ren -rw $this-renWin |
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183 | } { |
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184 | } |
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185 | pack $itk_component(renderer) -expand yes -fill both |
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186 | |
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187 | eval itk_initialize $args |
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188 | |
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189 | # prevent interactions -- use our own |
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190 | blt::busy hold $itk_component(area) -cursor left_ptr |
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191 | bind $itk_component(area)_Busy <ButtonPress> \ |
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192 | [itcl::code $this _move click %x %y] |
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193 | bind $itk_component(area)_Busy <B1-Motion> \ |
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194 | [itcl::code $this _move drag %x %y] |
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195 | bind $itk_component(area)_Busy <ButtonRelease> \ |
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196 | [itcl::code $this _move release %x %y] |
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197 | |
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198 | _fixLabels on |
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199 | } |
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200 | |
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201 | # ---------------------------------------------------------------------- |
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202 | # DESTRUCTOR |
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203 | # ---------------------------------------------------------------------- |
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204 | itcl::body Rappture::MoleculeViewer::destructor {} { |
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205 | rename $this-renWin "" |
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206 | rename $this-ren "" |
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207 | rename $this-int "" |
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208 | rename $this-sphere "" |
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209 | rename $this-map "" |
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210 | rename $this-xyzconv "" |
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211 | } |
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212 | |
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213 | # ---------------------------------------------------------------------- |
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214 | # USAGE: _render |
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215 | # |
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216 | # Used internally to rebuild the scene whenever options within this |
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217 | # widget change. Destroys all actors and rebuilds them from scratch. |
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218 | # ---------------------------------------------------------------------- |
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219 | itcl::body Rappture::MoleculeViewer::_render {} { |
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220 | foreach a $_actors { |
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221 | $this-ren RemoveActor $a |
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222 | rename $a "" |
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223 | } |
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224 | set _actors "" |
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225 | catch {unset _label2atom} |
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226 | |
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227 | foreach lim {xmin xmax ymin ymax zmin zmax} { |
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228 | set _limits($lim) "" |
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229 | } |
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230 | |
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231 | if {$itk_option(-device) != ""} { |
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232 | set dev $itk_option(-device) |
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233 | set lib [Rappture::library standard] |
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234 | |
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235 | set counter 0 |
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236 | foreach atom [$dev children -type atom components.molecule] { |
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237 | set symbol [$dev get components.molecule.$atom.symbol] |
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238 | set xyz [$dev get components.molecule.$atom.xyz] |
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239 | regsub {,} $xyz {} xyz |
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240 | |
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241 | # update overall limits for molecules along all axes |
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242 | foreach axis {x y z} val $xyz { |
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243 | if {"" == $_limits(${axis}min)} { |
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244 | set _limits(${axis}min) $val |
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245 | set _limits(${axis}max) $val |
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246 | } else { |
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247 | if {$val < $_limits(${axis}min)} { |
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248 | set _limits(${axis}min) $val |
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249 | } |
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250 | if {$val > $_limits(${axis}max)} { |
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251 | set _limits(${axis}max) $val |
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252 | } |
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253 | } |
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254 | } |
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255 | |
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256 | # create an actor for each atom |
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257 | set aname $this-actor[incr counter] |
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258 | vtkActor $aname |
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259 | $aname SetMapper $this-map |
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260 | eval $aname SetPosition $xyz |
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261 | $this-ren AddActor $aname |
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262 | |
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263 | set sfac 0.7 |
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264 | set scale [$lib get elements.($symbol).scale] |
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265 | if {$scale != ""} { |
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266 | $aname SetScale [expr {$sfac*$scale}] |
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267 | } |
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268 | set color [$lib get elements.($symbol).color] |
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269 | if {$color != ""} { |
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270 | eval [$aname GetProperty] SetColor [_color2rgb $color] |
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271 | } |
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272 | |
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273 | lappend _actors $aname |
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274 | |
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275 | # create a label for each atom |
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276 | set lname $this-label$counter |
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277 | vtkTextActor $lname |
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278 | $lname SetInput "$counter $symbol" |
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279 | $lname ScaledTextOff |
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280 | |
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281 | set tprop [$lname GetTextProperty] |
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282 | $tprop SetJustificationToCentered |
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283 | $tprop SetVerticalJustificationToCentered |
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284 | $tprop ShadowOn |
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285 | $tprop SetColor 1 1 1 |
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286 | |
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287 | set _label2atom($lname) $aname |
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288 | lappend _actors $lname |
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289 | } |
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290 | if {[$itk_component(labels) cget -relief] == "sunken"} { |
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291 | _fixLabels on |
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292 | } |
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293 | after cancel [list catch [itcl::code $this _zoom reset]] |
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294 | after 200 [list catch [itcl::code $this _zoom reset]] |
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295 | } |
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296 | $this-ren ResetCamera |
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297 | $this-renWin Render |
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298 | } |
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299 | |
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300 | # ---------------------------------------------------------------------- |
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301 | # USAGE: _zoom in |
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302 | # USAGE: _zoom out |
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303 | # USAGE: _zoom reset |
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304 | # |
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305 | # Called automatically when the user clicks on one of the zoom |
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306 | # controls for this widget. Changes the zoom for the current view. |
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307 | # ---------------------------------------------------------------------- |
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308 | itcl::body Rappture::MoleculeViewer::_zoom {option} { |
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309 | switch -- $option { |
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310 | in { |
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311 | [$this-ren GetActiveCamera] Zoom 1.25 |
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312 | _fixLabels |
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313 | $this-renWin Render |
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314 | } |
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315 | out { |
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316 | [$this-ren GetActiveCamera] Zoom 0.8 |
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317 | _fixLabels |
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318 | $this-renWin Render |
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319 | } |
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320 | reset { |
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321 | [$this-ren GetActiveCamera] SetViewAngle 30 |
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322 | $this-ren ResetCamera |
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323 | [$this-ren GetActiveCamera] Zoom 1.25 |
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324 | _3dView 45 45 |
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325 | $this-renWin Render |
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326 | |
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327 | after cancel [list catch [itcl::code $this _fixLabels]] |
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328 | after 2000 [list catch [itcl::code $this _fixLabels]] |
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329 | } |
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330 | } |
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331 | } |
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332 | |
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333 | # ---------------------------------------------------------------------- |
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334 | # USAGE: _move click <x> <y> |
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335 | # USAGE: _move drag <x> <y> |
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336 | # USAGE: _move release <x> <y> |
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337 | # |
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338 | # Called automatically when the user clicks/drags/releases in the |
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339 | # plot area. Moves the plot according to the user's actions. |
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340 | # ---------------------------------------------------------------------- |
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341 | itcl::body Rappture::MoleculeViewer::_move {option x y} { |
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342 | switch -- $option { |
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343 | click { |
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344 | blt::busy configure $itk_component(area) -cursor fleur |
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345 | set _click(x) $x |
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346 | set _click(y) $y |
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347 | set _click(theta) $_view(theta) |
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348 | set _click(phi) $_view(phi) |
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349 | } |
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350 | drag { |
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351 | if {[array size _click] == 0} { |
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352 | _move click $x $y |
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353 | } else { |
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354 | set w [winfo width $itk_component(renderer)] |
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355 | set h [winfo height $itk_component(renderer)] |
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356 | set dx [expr {double($x-$_click(x))/$w}] |
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357 | set dy [expr {double($y-$_click(y))/$h}] |
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358 | |
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359 | # |
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360 | # Rotate the camera in 3D |
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361 | # |
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362 | set theta [expr {$_view(theta) - $dy*180}] |
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363 | if {$theta < 2} { set theta 2 } |
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364 | if {$theta > 178} { set theta 178 } |
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365 | set phi [expr {$_view(phi) - $dx*360}] |
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366 | |
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367 | _3dView $theta $phi |
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368 | _fixLabels |
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369 | $this-renWin Render |
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370 | |
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371 | set _click(x) $x |
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372 | set _click(y) $y |
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373 | } |
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374 | } |
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375 | release { |
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376 | _move drag $x $y |
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377 | blt::busy configure $itk_component(area) -cursor left_ptr |
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378 | catch {unset _click} |
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379 | } |
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380 | default { |
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381 | error "bad option \"$option\": should be click, drag, release" |
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382 | } |
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383 | } |
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384 | } |
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385 | |
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386 | # ---------------------------------------------------------------------- |
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387 | # USAGE: _3dView <theta> <phi> |
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388 | # |
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389 | # Used internally to change the position of the camera for 3D data |
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390 | # sets. Sets the camera according to the angles <theta> (angle from |
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391 | # the z-axis) and <phi> (angle from the x-axis in the x-y plane). |
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392 | # Both angles are in degrees. |
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393 | # ---------------------------------------------------------------------- |
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394 | itcl::body Rappture::MoleculeViewer::_3dView {theta phi} { |
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395 | set deg2rad 0.0174532927778 |
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396 | set xn [expr {sin($theta*$deg2rad)*cos($phi*$deg2rad)}] |
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397 | set yn [expr {sin($theta*$deg2rad)*sin($phi*$deg2rad)}] |
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398 | set zn [expr {cos($theta*$deg2rad)}] |
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399 | |
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400 | set xm [expr {0.5*($_limits(xmax)+$_limits(xmin))}] |
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401 | set ym [expr {0.5*($_limits(ymax)+$_limits(ymin))}] |
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402 | set zm [expr {0.5*($_limits(zmax)+$_limits(zmin))}] |
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403 | |
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404 | set cam [$this-ren GetActiveCamera] |
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405 | set zoom [$cam GetViewAngle] |
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406 | $cam SetViewAngle 30 |
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407 | |
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408 | $cam SetFocalPoint $xm $ym $zm |
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409 | $cam SetPosition [expr {$xm-$xn}] [expr {$ym-$yn}] [expr {$zm+$zn}] |
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410 | $cam ComputeViewPlaneNormal |
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411 | $cam SetViewUp 0 0 1 ;# z-dir is up |
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412 | $cam OrthogonalizeViewUp |
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413 | $this-ren ResetCamera |
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414 | $cam SetViewAngle $zoom |
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415 | |
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416 | # fix up the labels so they sit over the new atom positions |
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417 | _fixLabels |
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418 | |
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419 | set _view(theta) $theta |
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420 | set _view(phi) $phi |
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421 | } |
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422 | |
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423 | # ---------------------------------------------------------------------- |
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424 | # USAGE: _fixLabels on |
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425 | # USAGE: _fixLabels off |
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426 | # USAGE: _fixLabels toggle |
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427 | # USAGE: _fixLabels position |
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428 | # |
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429 | # Used internally to turn labels associated with atoms on/off, and to |
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430 | # update the positions of the labels so they sit on top of each atom. |
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431 | # ---------------------------------------------------------------------- |
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432 | itcl::body Rappture::MoleculeViewer::_fixLabels {{option position}} { |
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433 | switch -- $option { |
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434 | on { |
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435 | set state 1 |
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436 | } |
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437 | off { |
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438 | set state 0 |
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439 | } |
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440 | toggle { |
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441 | if {[$itk_component(labels) cget -relief] == "sunken"} { |
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442 | set state 0 |
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443 | } else { |
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444 | set state 1 |
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445 | } |
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446 | } |
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447 | position { |
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448 | foreach lname [array names _label2atom] { |
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449 | set aname $_label2atom($lname) |
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450 | set xyz [$aname GetPosition] |
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451 | eval $this-xyzconv SetValue $xyz |
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452 | set xy [$this-xyzconv GetComputedViewportValue $this-ren] |
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453 | eval $lname SetDisplayPosition $xy |
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454 | } |
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455 | return |
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456 | } |
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457 | default { |
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458 | error "bad option \"$option\": should be on, off, toggle, position" |
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459 | } |
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460 | } |
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461 | |
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462 | if {$state} { |
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463 | $itk_component(labels) configure -relief sunken |
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464 | foreach lname [array names _label2atom] { |
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465 | catch {$this-ren AddActor2D $lname} |
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466 | } |
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467 | _fixLabels position |
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468 | } else { |
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469 | $itk_component(labels) configure -relief raised |
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470 | foreach lname [array names _label2atom] { |
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471 | catch {$this-ren RemoveActor $lname} |
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472 | } |
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473 | } |
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474 | $this-renWin Render |
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475 | } |
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476 | |
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477 | # ---------------------------------------------------------------------- |
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478 | # USAGE: _color2rgb color |
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479 | # |
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480 | # Used internally to convert a Tk color name into the r,g,b values |
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481 | # used in Vtk (scaled 0-1). |
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482 | # ---------------------------------------------------------------------- |
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483 | itcl::body Rappture::MoleculeViewer::_color2rgb {color} { |
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484 | foreach {r g b} [winfo rgb $itk_component(hull) $color] {} |
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485 | set r [expr {$r/65535.0}] |
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486 | set g [expr {$g/65535.0}] |
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487 | set b [expr {$b/65535.0}] |
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488 | return [list $r $g $b] |
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489 | } |
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490 | |
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491 | # ---------------------------------------------------------------------- |
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492 | # OPTION: -backdrop |
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493 | # ---------------------------------------------------------------------- |
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494 | itcl::configbody Rappture::MoleculeViewer::backdrop { |
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495 | eval $this-ren SetBackground [_color2rgb $itk_option(-backdrop)] |
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496 | $this-renWin Render |
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497 | } |
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498 | |
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499 | # ---------------------------------------------------------------------- |
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500 | # OPTION: -device |
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501 | # ---------------------------------------------------------------------- |
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502 | itcl::configbody Rappture::MoleculeViewer::device { |
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503 | if {$itk_option(-device) != "" |
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504 | && ![Rappture::library isvalid $itk_option(-device)]} { |
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505 | error "bad value \"$itk_option(-device)\": should be Rappture::library object" |
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506 | } |
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507 | after idle [itcl::code $this _render] |
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508 | } |
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