VTK  9.1.0
vtkProgrammableElectronicData.h
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1/*=========================================================================
2
3 Program: Visualization Toolkit
4 Module: vtkProgrammableElectronicData.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=========================================================================*/
21#ifndef vtkProgrammableElectronicData_h
22#define vtkProgrammableElectronicData_h
23
25#include "vtkDomainsChemistryModule.h" // For export macro
26
27class vtkImageData;
28
29class StdVectorOfImageDataPointers;
30
31class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
32{
33public:
36 void PrintSelf(ostream& os, vtkIndent indent) override;
37
39
46
48
52 vtkIdType GetNumberOfElectrons() override { return this->NumberOfElectrons; }
53 vtkSetMacro(NumberOfElectrons, vtkIdType);
55
57
60 vtkImageData* GetMO(vtkIdType orbitalNumber) override;
61 void SetMO(vtkIdType orbitalNumber, vtkImageData* data);
63
65
68 vtkImageData* GetElectronDensity() override { return this->ElectronDensity; }
71
73
77 vtkSetMacro(Padding, double);
79
83 void DeepCopy(vtkDataObject* obj) override;
84
85protected:
88
93
95
98 StdVectorOfImageDataPointers* MOs;
101
102private:
104 void operator=(const vtkProgrammableElectronicData&) = delete;
105};
106
107#endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
topologically and geometrically regular array of data
Definition: vtkImageData.h:157
a simple class to control print indentation
Definition: vtkIndent.h:113
Provides access to and storage of user-generated vtkImageData that describes electrons.
vtkImageData * GetMO(vtkIdType orbitalNumber) override
Get/Set the vtkImageData for the requested molecular orbital.
virtual void SetElectronDensity(vtkImageData *)
Get/Set the vtkImageData for the molecule's electron density.
vtkIdType GetNumberOfMOs() override
Get/Set the number of molecular orbitals.
vtkIdType NumberOfElectrons
Electronic data set property.
vtkIdType GetNumberOfElectrons() override
Get/Set the number of electrons in the molecule.
vtkImageData * GetElectronDensity() override
Get/Set the vtkImageData for the molecule's electron density.
vtkImageData * ElectronDensity
Storage for the vtkImageData objects.
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
void SetMO(vtkIdType orbitalNumber, vtkImageData *data)
Get/Set the vtkImageData for the requested molecular orbital.
static vtkProgrammableElectronicData * New()
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
virtual void SetNumberOfMOs(vtkIdType)
Get/Set the number of molecular orbitals.
~vtkProgrammableElectronicData() override
int vtkIdType
Definition: vtkType.h:332