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
31namespace OpenQube
32{
33class BasisSet;
34class Cube;
35}
36
37class vtkImageData;
39
40class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
41{
42public:
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
105
109 virtual void DeepCopy(vtkDataObject* obj);
110
111protected:
114
116
123
127 void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
128
133
137 OpenQube::BasisSet* BasisSet;
138
142 double Spacing;
143
144private:
146 void operator=(const vtkOpenQubeElectronicData&) = delete;
147};
148
149#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:40
Allocate and hold a VTK object.
Definition vtkNew.h:62
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:332
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
Definition vtkType.h:120