VTK  9.2.5
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 =========================================================================*/
24 #ifndef vtkProgrammableElectronicData_h
25 #define vtkProgrammableElectronicData_h
26 
28 #include "vtkDomainsChemistryModule.h" // For export macro
29 
30 class vtkImageData;
31 
32 class StdVectorOfImageDataPointers;
33 
34 class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
35 {
36 public:
39  void PrintSelf(ostream& os, vtkIndent indent) override;
40 
42 
47  virtual void SetNumberOfMOs(vtkIdType);
49 
51 
55  vtkIdType GetNumberOfElectrons() override { return this->NumberOfElectrons; }
56  vtkSetMacro(NumberOfElectrons, vtkIdType);
58 
60 
63  vtkImageData* GetMO(vtkIdType orbitalNumber) override;
64  void SetMO(vtkIdType orbitalNumber, vtkImageData* data);
66 
68 
71  vtkImageData* GetElectronDensity() override { return this->ElectronDensity; }
74 
76 
80  vtkSetMacro(Padding, double);
82 
86  void DeepCopy(vtkDataObject* obj) override;
87 
88 protected:
91 
96 
98 
101  StdVectorOfImageDataPointers* MOs;
104 
105 private:
107  void operator=(const vtkProgrammableElectronicData&) = delete;
108 };
109 
110 #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:163
a simple class to control print indentation
Definition: vtkIndent.h:119
Provides access to and storage of user-generated vtkImageData that describes electrons.
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.
static vtkProgrammableElectronicData * New()
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.
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)
Get/Set the number of molecular orbitals.
~vtkProgrammableElectronicData() override
@ data
Definition: vtkX3D.h:321
int vtkIdType
Definition: vtkType.h:332