VTK  9.2.6
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 =========================================================================*/
24 #ifndef vtkOpenQubeElectronicData_h
25 #define vtkOpenQubeElectronicData_h
26 
28 #include "vtkDomainsChemistryModule.h" // For export macro
29 #include "vtkNew.h" // for vtkNew
30 
31 namespace OpenQube
32 {
33 class BasisSet;
34 class Cube;
35 }
36 
37 class vtkImageData;
39 
40 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
41 {
42 public:
45  void PrintSelf(ostream& os, vtkIndent indent);
46 
51 
56 
60  unsigned int GetNumberOfElectrons();
61 
66  vtkImageData* GetMO(vtkIdType orbitalNumber);
67 
73 
75 
78  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
79  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
81 
83 
87  vtkSetMacro(Padding, double);
88  vtkGetMacro(Padding, double);
90 
92 
95  vtkSetMacro(Spacing, double);
96  vtkGetMacro(Spacing, double);
98 
100 
103  vtkGetNewMacro(Images, vtkDataSetCollection);
105 
109  virtual void DeepCopy(vtkDataObject* obj);
110 
111 protected:
113  ~vtkOpenQubeElectronicData() override;
114 
116 
120  vtkImageData* CalculateMO(vtkIdType orbitalNumber);
121  vtkImageData* CalculateElectronDensity();
123 
127  void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
128 
133 
137  OpenQube::BasisSet* BasisSet;
138 
142  double Spacing;
143 
144 private:
146  void operator=(const vtkOpenQubeElectronicData&) = delete;
147 };
148 
149 #endif
maintain an unordered list of dataset objects
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkDataObject * New()
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
Definition: vtkType.h:120
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
int vtkIdType
Definition: vtkType.h:332
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
Provides access to and storage of chemical electronic data.
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
a simple class to control print indentation
Definition: vtkIndent.h:39
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
topologically and geometrically regular array of data
Definition: vtkImageData.h:53
double Spacing
Used to determine the spacing of the image data.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
Provides access to and storage of electronic data calculated by OpenQube.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
general representation of visualization data
Definition: vtkDataObject.h:65
int GetDataObjectType() override
Returns VTK_OPEN_QUBE_ELECTRONIC_DATA.