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vtkOpenQubeElectronicData.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkOpenQubeElectronicData.h
5 
6  Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
7  All rights reserved.
8  See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
9 
10  This software is distributed WITHOUT ANY WARRANTY; without even
11  the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
12  PURPOSE. See the above copyright notice for more information.
13 
14 =========================================================================*/
23 #ifndef __vtkOpenQubeElectronicData_h
24 #define __vtkOpenQubeElectronicData_h
25 
26 #include "vtkDomainsChemistryModule.h" // For export macro
27 #include "vtkAbstractElectronicData.h"
28 #include "vtkNew.h" // for vtkNew
29 
30 namespace OpenQube {
31  class BasisSet;
32  class Cube;
33 }
34 
35 class vtkImageData;
36 class vtkDataSetCollection;
37 
38 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData
39  : public vtkAbstractElectronicData
40 {
41 public:
42  static vtkOpenQubeElectronicData *New();
43  vtkTypeMacro(vtkOpenQubeElectronicData,vtkAbstractElectronicData);
44  void PrintSelf(ostream& os, vtkIndent indent);
45 
47  vtkIdType GetNumberOfMOs();
48 
50  unsigned int GetNumberOfElectrons();
51 
55  vtkImageData * GetMO(vtkIdType orbitalNumber);
56 
60  vtkImageData * GetElectronDensity();
61 
63 
64  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
65  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
67 
69 
71  vtkSetMacro(Padding, double);
72  vtkGetMacro(Padding, double);
74 
76 
77  vtkSetMacro(Spacing, double);
78  vtkGetMacro(Spacing, double);
80 
82 
83  vtkGetNewMacro(Images, vtkDataSetCollection);
85 
87  virtual void DeepCopy(vtkDataObject *obj);
88 
89 protected:
92 
94 
96  vtkImageData * CalculateMO(vtkIdType orbitalNumber);
97  vtkImageData * CalculateElectronDensity();
99 
101 
102  void FillImageDataFromQube(OpenQube::Cube *qube,
103  vtkImageData *image);
105 
108 
110  OpenQube::BasisSet *BasisSet;
111 
113  double Spacing;
114 
115 private:
116  // Not implemented:
118  void operator=(const vtkOpenQubeElectronicData&);
119 };
120 
121 #endif
vtkNew< vtkDataSetCollection > Images
void DeepCopy(vtkPistonReference *self, vtkPistonReference *other)
int vtkIdType
Definition: vtkType.h:268
a simple class to control print indentation
Definition: vtkIndent.h:38
Provides access to and storage of electronic data calculated by OpenQube.
general representation of visualization data
Definition: vtkDataObject.h:64