VTK  9.0.2
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 
27 class vtkImageData;
28 
29 class StdVectorOfImageDataPointers;
30 
31 class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
32 {
33 public:
36  void PrintSelf(ostream& os, vtkIndent indent) override;
37 
39 
44  virtual void SetNumberOfMOs(vtkIdType);
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 
85 protected:
88 
93 
95 
98  StdVectorOfImageDataPointers* MOs;
101 
102 private:
104  void operator=(const vtkProgrammableElectronicData&) = delete;
105 };
106 
107 #endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
Definition: vtkDataObject.h:60
topologically and geometrically regular array of data
Definition: vtkImageData.h:42
a simple class to control print indentation
Definition: vtkIndent.h:34
Provides access to and storage of user-generated vtkImageData that describes electrons.
virtual void SetElectronDensity(vtkImageData *)
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.
static vtkProgrammableElectronicData * New()
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
void SetMO(vtkIdType orbitalNumber, vtkImageData *data)
vtkImageData * GetElectronDensity() override
Get/Set the vtkImageData for the molecule's electron density.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkImageData * GetMO(vtkIdType orbitalNumber) override
Get/Set the vtkImageData for the requested molecular orbital.
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
virtual void SetNumberOfMOs(vtkIdType)
~vtkProgrammableElectronicData() override
@ data
Definition: vtkX3D.h:321
int vtkIdType
Definition: vtkType.h:338