1 /*=========================================================================
2
3 Program: Visualization Toolkit
4
5 Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
6 All rights reserved.
7 See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
8
9 This software is distributed WITHOUT ANY WARRANTY; without even
10 the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
11 PURPOSE. See the above copyright notice for more information.
12
13 =========================================================================*/
14
15 #include "vtkRegressionTestImage.h"
16 #include "vtkTestUtilities.h"
17
18 #include "vtkAbstractElectronicData.h"
19 #include "vtkActor.h"
20 #include "vtkCamera.h"
21 #include "vtkColorTransferFunction.h"
22 #include "vtkImageData.h"
23 #include "vtkImageShiftScale.h"
24 #include "vtkMolecule.h"
25 #include "vtkMoleculeMapper.h"
26 #include "vtkNew.h"
27 #include "vtkOpenQubeMoleculeSource.h"
28 #include "vtkPiecewiseFunction.h"
29 #include "vtkRenderWindow.h"
30 #include "vtkRenderWindowInteractor.h"
31 #include "vtkRenderer.h"
32 #include "vtkSimpleBondPerceiver.h"
33 #include "vtkSmartPointer.h"
34 #include "vtkSmartVolumeMapper.h"
35 #include "vtkVolume.h"
36 #include "vtkVolumeProperty.h"
37
38 #include <openqube/basisset.h>
39 #include <openqube/basissetloader.h>
40
TestOpenQubeMOPACDensity(int argc,char * argv[])41 int TestOpenQubeMOPACDensity(int argc, char* argv[])
42 {
43 char* fname = vtkTestUtilities::ExpandDataFileName(argc, argv, "Data/2h2o.aux");
44
45 vtkNew<vtkOpenQubeMoleculeSource> oq;
46 oq->SetFileName(fname);
47 oq->Update();
48
49 delete[] fname;
50
51 vtkSmartPointer<vtkMolecule> mol = vtkSmartPointer<vtkMolecule>::New();
52 mol = oq->GetOutput();
53
54 // If there aren't any bonds, attempt to perceive them
55 if (mol->GetNumberOfBonds() == 0)
56 {
57 cout << "No bonds found. Running simple bond perception...\n";
58 vtkNew<vtkSimpleBondPerceiver> bonder;
59 bonder->SetInputData(mol);
60 bonder->Update();
61 mol = bonder->GetOutput();
62 cout << "Bonds found: " << mol->GetNumberOfBonds() << "\n";
63 }
64
65 vtkNew<vtkMoleculeMapper> molMapper;
66 molMapper->SetInputData(mol);
67 molMapper->UseLiquoriceStickSettings();
68 molMapper->SetBondRadius(0.1);
69 molMapper->SetAtomicRadiusScaleFactor(0.1);
70
71 vtkNew<vtkActor> molActor;
72 molActor->SetMapper(molMapper);
73
74 vtkAbstractElectronicData* edata = oq->GetOutput()->GetElectronicData();
75 if (!edata)
76 {
77 cout << "null vtkAbstractElectronicData returned from "
78 "vtkOpenQubeElectronicData.\n";
79 return EXIT_FAILURE;
80 }
81
82 cout << "Num electrons: " << edata->GetNumberOfElectrons() << "\n";
83
84 vtkSmartPointer<vtkImageData> data = vtkSmartPointer<vtkImageData>::New();
85 data = edata->GetElectronDensity();
86 if (!data)
87 {
88 cout << "null vtkImageData returned from vtkOpenQubeElectronicData.\n";
89 return EXIT_FAILURE;
90 }
91
92 double range[2];
93 data->GetScalarRange(range);
94 cout << "ImageData range: " << range[0] << " " << range[1] << "\n";
95
96 vtkNew<vtkImageShiftScale> t;
97 t->SetInputData(data);
98 t->SetShift(0.0);
99 double magnitude = range[1];
100 if (fabs(magnitude) < 1e-10)
101 magnitude = 1.0;
102 t->SetScale(255.0 / magnitude);
103 t->SetOutputScalarTypeToDouble();
104
105 cout << "magnitude: " << magnitude << "\n";
106
107 t->Update();
108 t->GetOutput()->GetScalarRange(range);
109 cout << "Shifted min/max: " << range[0] << " " << range[1] << "\n";
110
111 vtkNew<vtkPiecewiseFunction> compositeOpacity;
112 compositeOpacity->AddPoint(0.000, 0.00);
113 compositeOpacity->AddPoint(0.001, 0.00);
114 compositeOpacity->AddPoint(5.000, 0.45);
115 // compositeOpacity->AddPoint( 10.000, 0.45);
116 compositeOpacity->AddPoint(255.000, 0.90);
117
118 vtkNew<vtkColorTransferFunction> color;
119 color->AddRGBPoint(0.000, 0.0, 0.0, 0.00);
120 color->AddRGBPoint(0.001, 0.0, 0.0, 0.20);
121 color->AddRGBPoint(5.000, 0.0, 0.0, 0.50);
122 color->AddRGBPoint(255.000, 0.0, 0.0, 1.00);
123
124 vtkNew<vtkSmartVolumeMapper> volumeMapper;
125 volumeMapper->SetInputConnection(t->GetOutputPort());
126 volumeMapper->SetBlendModeToComposite();
127 volumeMapper->SetInterpolationModeToLinear();
128
129 vtkNew<vtkVolumeProperty> volumeProperty;
130 volumeProperty->ShadeOff();
131 volumeProperty->SetInterpolationTypeToLinear();
132 volumeProperty->SetScalarOpacity(compositeOpacity);
133 volumeProperty->SetColor(color);
134
135 vtkNew<vtkVolume> volume;
136 volume->SetMapper(volumeMapper);
137 volume->SetProperty(volumeProperty);
138
139 vtkNew<vtkRenderer> ren;
140 vtkNew<vtkRenderWindow> win;
141 win->AddRenderer(ren);
142 vtkNew<vtkRenderWindowInteractor> iren;
143 iren->SetRenderWindow(win);
144
145 ren->AddActor(volume);
146 ren->AddActor(molActor);
147
148 ren->SetBackground(0.0, 0.0, 0.0);
149 win->SetSize(450, 450);
150 win->Render();
151 ren->GetActiveCamera()->Zoom(2.4);
152
153 // Finally render the scene and compare the image to a reference image
154 win->SetMultiSamples(0);
155 win->GetInteractor()->Initialize();
156 win->GetInteractor()->Start();
157 cout << volumeMapper->GetLastUsedRenderMode() << "\n";
158 return EXIT_SUCCESS;
159 }
160