1 | /* -*- mode: c++; c-basic-offset: 4; indent-tabs-mode: nil -*- */ |
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2 | /* |
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3 | * Copyright (C) 2004-2012 HUBzero Foundation, LLC |
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4 | * |
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5 | * Author: Leif Delgass <ldelgass@purdue.edu> |
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6 | */ |
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7 | |
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8 | #ifndef __RAPPTURE_VTKVIS_MOLECULE_H__ |
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9 | #define __RAPPTURE_VTKVIS_MOLECULE_H__ |
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10 | |
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11 | #include <vtkSmartPointer.h> |
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12 | #include <vtkLookupTable.h> |
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13 | #include <vtkPolyDataMapper.h> |
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14 | #include <vtkActor.h> |
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15 | #include <vtkActor2D.h> |
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16 | #include <vtkAssembly.h> |
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17 | #if ((VTK_MAJOR_VERSION > 5) || (VTK_MAJOR_VERSION == 5 && VTK_MINOR_VERSION >= 8)) |
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18 | #define MOLECULE_USE_GLYPH3D_MAPPER |
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19 | #include <vtkGlyph3DMapper.h> |
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20 | #include <vtkTransformPolyDataFilter.h> |
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21 | #include <vtkCylinderSource.h> |
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22 | #include <vtkLineSource.h> |
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23 | #else |
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24 | #include <vtkGlyph3D.h> |
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25 | #include <vtkTubeFilter.h> |
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26 | #endif |
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27 | #include <vtkLabelPlacementMapper.h> |
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28 | |
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29 | #include "ColorMap.h" |
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30 | #include "RpVtkGraphicsObject.h" |
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31 | |
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32 | namespace Rappture { |
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33 | namespace VtkVis { |
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34 | |
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35 | /** |
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36 | * \brief Ball and stick Molecule |
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37 | * |
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38 | * The data format for this class is based on the VisIt Molecule |
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39 | * plot. It consists of a vtkPolyData with atom coordinates as |
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40 | * points and vertices and bonds as lines. A scalar array named |
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41 | * "element" can be included as point data to specify atomic |
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42 | * numbers to use in coloring (via the "elementDefault" ColorMap) |
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43 | * and scaling atoms. If the scalar array is not named |
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44 | * "element," it will be color-mapped as a standard scalar field. |
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45 | */ |
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46 | class Molecule : public VtkGraphicsObject { |
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47 | public: |
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48 | enum AtomScaling { |
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49 | NO_ATOM_SCALING, |
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50 | VAN_DER_WAALS_RADIUS, |
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51 | COVALENT_RADIUS, |
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52 | ATOMIC_RADIUS |
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53 | }; |
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54 | enum BondStyle { |
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55 | BOND_STYLE_CYLINDER, |
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56 | BOND_STYLE_LINE |
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57 | }; |
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58 | enum ColorMode { |
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59 | COLOR_BY_ELEMENTS, |
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60 | COLOR_BY_SCALAR, |
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61 | COLOR_BY_VECTOR_MAGNITUDE, |
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62 | COLOR_BY_VECTOR_X, |
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63 | COLOR_BY_VECTOR_Y, |
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64 | COLOR_BY_VECTOR_Z, |
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65 | COLOR_CONSTANT |
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66 | }; |
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67 | enum BondColorMode { |
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68 | BOND_COLOR_BY_ELEMENTS, |
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69 | BOND_COLOR_CONSTANT |
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70 | }; |
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71 | |
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72 | Molecule(); |
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73 | virtual ~Molecule(); |
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74 | |
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75 | virtual const char *getClassName() const |
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76 | { |
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77 | return "Molecule"; |
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78 | } |
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79 | |
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80 | virtual vtkProp *getOverlayProp() |
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81 | { |
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82 | return _labelProp; |
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83 | } |
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84 | |
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85 | virtual void setDataSet(DataSet *dataSet, |
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86 | Renderer *renderer); |
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87 | |
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88 | virtual void setClippingPlanes(vtkPlaneCollection *planes); |
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89 | |
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90 | void setColorMode(ColorMode mode, DataSet::DataAttributeType type, |
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91 | const char *name, double range[2] = NULL); |
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92 | |
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93 | void setColorMode(ColorMode mode, |
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94 | const char *name, double range[2] = NULL); |
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95 | |
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96 | void setColorMode(ColorMode mode); |
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97 | |
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98 | void setColorMap(ColorMap *colorMap); |
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99 | |
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100 | /** |
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101 | * \brief Return the ColorMap in use |
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102 | */ |
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103 | ColorMap *getColorMap() |
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104 | { |
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105 | return _colorMap; |
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106 | } |
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107 | |
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108 | void updateColorMap(); |
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109 | |
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110 | virtual void updateRanges(Renderer *renderer); |
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111 | |
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112 | void setAtomScaling(AtomScaling state); |
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113 | |
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114 | void setAtomRadiusScale(double scale); |
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115 | |
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116 | void setBondRadiusScale(double scale); |
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117 | |
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118 | virtual void setVisibility(bool state); |
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119 | |
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120 | virtual void setOpacity(double opacity); |
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121 | |
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122 | void setAtomVisibility(bool state); |
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123 | |
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124 | void setAtomLabelVisibility(bool state); |
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125 | |
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126 | void setBondVisibility(bool state); |
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127 | |
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128 | void setBondStyle(BondStyle style); |
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129 | |
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130 | void setBondColor(float color[3]); |
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131 | |
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132 | void setBondColorMode(BondColorMode mode); |
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133 | |
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134 | static ColorMap *createElementColorMap(); |
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135 | |
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136 | private: |
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137 | virtual void initProp(); |
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138 | virtual void update(); |
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139 | |
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140 | #ifdef MOLECULE_USE_GLYPH3D_MAPPER |
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141 | void setupBondPolyData(); |
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142 | #endif |
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143 | |
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144 | static void addLabelArray(vtkDataSet *dataSet); |
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145 | |
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146 | static void addRadiusArray(vtkDataSet *dataSet, AtomScaling scaling, double scaleFactor); |
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147 | |
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148 | float _bondColor[3]; |
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149 | double _radiusScale; |
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150 | AtomScaling _atomScaling; |
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151 | bool _labelsOn; |
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152 | ColorMap *_colorMap; |
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153 | ColorMode _colorMode; |
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154 | std::string _colorFieldName; |
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155 | DataSet::DataAttributeType _colorFieldType; |
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156 | double _colorFieldRange[2]; |
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157 | double _vectorMagnitudeRange[2]; |
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158 | double _vectorComponentRange[3][2]; |
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159 | Renderer *_renderer; |
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160 | |
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161 | vtkSmartPointer<vtkLookupTable> _lut; |
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162 | vtkSmartPointer<vtkActor> _atomProp; |
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163 | vtkSmartPointer<vtkActor> _bondProp; |
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164 | vtkSmartPointer<vtkActor2D> _labelProp; |
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165 | #ifndef MOLECULE_USE_GLYPH3D_MAPPER |
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166 | vtkSmartPointer<vtkGlyph3D> _glypher; |
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167 | vtkSmartPointer<vtkTubeFilter> _tuber; |
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168 | vtkSmartPointer<vtkPolyDataMapper> _atomMapper; |
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169 | vtkSmartPointer<vtkPolyDataMapper> _bondMapper; |
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170 | #else |
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171 | vtkSmartPointer<vtkPolyData> _bondPD; |
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172 | vtkSmartPointer<vtkCylinderSource> _cylinderSource; |
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173 | vtkSmartPointer<vtkTransformPolyDataFilter>_cylinderTrans; |
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174 | vtkSmartPointer<vtkLineSource> _lineSource; |
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175 | vtkSmartPointer<vtkGlyph3DMapper> _atomMapper; |
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176 | vtkSmartPointer<vtkGlyph3DMapper> _bondMapper; |
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177 | #endif |
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178 | vtkSmartPointer<vtkLabelPlacementMapper> _labelMapper; |
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179 | }; |
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180 | |
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181 | } |
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182 | } |
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183 | |
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184 | #endif |
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