VTK  9.3.20240721
vtkOpenQubeElectronicData.h
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1// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
2// SPDX-License-Identifier: BSD-3-Clause
12#ifndef vtkOpenQubeElectronicData_h
13#define vtkOpenQubeElectronicData_h
14
16#include "vtkDomainsChemistryModule.h" // For export macro
17#include "vtkNew.h" // for vtkNew
18
19namespace OpenQube
20{
21class BasisSet;
22class Cube;
23}
24
25VTK_ABI_NAMESPACE_BEGIN
26
27class vtkImageData;
29
30class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
31{
32public:
35 void PrintSelf(ostream& os, vtkIndent indent);
36
41
46
50 unsigned int GetNumberOfElectrons();
51
56 vtkImageData* GetMO(vtkIdType orbitalNumber);
57
63
65
68 vtkSetMacro(BasisSet, OpenQube::BasisSet*);
69 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
71
73
77 vtkSetMacro(Padding, double);
78 vtkGetMacro(Padding, double);
80
82
85 vtkSetMacro(Spacing, double);
86 vtkGetMacro(Spacing, double);
88
90
95
99 virtual void DeepCopy(vtkDataObject* obj);
100
101protected:
104
106
113
117 void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
118
123
127 OpenQube::BasisSet* BasisSet;
128
132 double Spacing;
133
134private:
136 void operator=(const vtkOpenQubeElectronicData&) = delete;
137};
138
139VTK_ABI_NAMESPACE_END
140#endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
maintain an unordered list of dataset objects
topologically and geometrically regular array of data
a simple class to control print indentation
Definition vtkIndent.h:108
Allocate and hold a VTK object.
Definition vtkNew.h:160
Provides access to and storage of electronic data calculated by OpenQube.
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
virtual void DeepCopy(vtkDataObject *obj)
Deep copies the data object into this.
vtkImageData * GetElectronDensity()
Returns vtkImageData for the molecule's electron density.
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkOpenQubeElectronicData * New()
unsigned int GetNumberOfElectrons()
Returns the number of electrons in the molecule.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
vtkImageData * CalculateMO(vtkIdType orbitalNumber)
Calculates and returns the requested vtkImageData.
double Spacing
Used to determine the spacing of the image data.
vtkGetNewMacro(Images, vtkDataSetCollection)
Get the collection of cached images.
~vtkOpenQubeElectronicData() override
vtkImageData * GetMO(vtkIdType orbitalNumber)
Returns the vtkImageData for the requested molecular orbital.
int GetDataObjectType() override
Returns VTK_OPEN_QUBE_ELECTRONIC_DATA.
void FillImageDataFromQube(OpenQube::Cube *qube, vtkImageData *image)
Converts an OpenQube::Cube object into vtkImageData.
vtkImageData * CalculateElectronDensity()
Calculates and returns the requested vtkImageData.
vtkIdType GetNumberOfMOs()
Returns the number of molecular orbitals in the OpenQube::BasisSet.
int vtkIdType
Definition vtkType.h:315
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
Definition vtkType.h:108