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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 
27 #include "vtkDomainsChemistryModule.h" // For export macro
29 
30 class vtkImageData;
31 
32 class StdVectorOfImageDataPointers;
33 
34 class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData
36 {
37 public:
40  void PrintSelf(ostream& os, vtkIndent indent) override;
41 
43 
48  virtual void SetNumberOfMOs(vtkIdType);
50 
52 
57  {
58  return this->NumberOfElectrons;
59  }
60  vtkSetMacro(NumberOfElectrons, vtkIdType);
62 
64 
67  vtkImageData * GetMO(vtkIdType orbitalNumber) override;
68  void SetMO(vtkIdType orbitalNumber, vtkImageData *data);
70 
72 
76  {
77  return this->ElectronDensity;
78  }
81 
83 
87  vtkSetMacro(Padding, double);
89 
93  void DeepCopy(vtkDataObject *obj) override;
94 
95 protected:
98 
103 
105 
108  StdVectorOfImageDataPointers *MOs;
111 
112 private:
114  void operator=(const vtkProgrammableElectronicData&) = delete;
115 };
116 
117 #endif
vtkProgrammableElectronicData
Provides access to and storage of user-generated vtkImageData that describes electrons.
Definition: vtkProgrammableElectronicData.h:36
vtkProgrammableElectronicData::NumberOfElectrons
vtkIdType NumberOfElectrons
Electronic data set property.
Definition: vtkProgrammableElectronicData.h:102
vtkIdType
int vtkIdType
Definition: vtkType.h:347
vtkX3D::data
@ data
Definition: vtkX3D.h:315
vtkProgrammableElectronicData::GetNumberOfMOs
vtkIdType GetNumberOfMOs() override
Get/Set the number of molecular orbitals.
vtkProgrammableElectronicData::GetNumberOfElectrons
vtkIdType GetNumberOfElectrons() override
Get/Set the number of electrons in the molecule.
Definition: vtkProgrammableElectronicData.h:56
vtkProgrammableElectronicData::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkAbstractElectronicData
Provides access to and storage of chemical electronic data.
Definition: vtkAbstractElectronicData.h:34
vtkImageData
topologically and geometrically regular array of data
Definition: vtkImageData.h:46
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:40
vtkProgrammableElectronicData::DeepCopy
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
vtkProgrammableElectronicData::MOs
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
Definition: vtkProgrammableElectronicData.h:108
vtkProgrammableElectronicData::GetMO
vtkImageData * GetMO(vtkIdType orbitalNumber) override
Get/Set the vtkImageData for the requested molecular orbital.
vtkProgrammableElectronicData::New
static vtkProgrammableElectronicData * New()
vtkProgrammableElectronicData::vtkProgrammableElectronicData
vtkProgrammableElectronicData()
vtkProgrammableElectronicData::~vtkProgrammableElectronicData
~vtkProgrammableElectronicData() override
vtkProgrammableElectronicData::SetNumberOfMOs
virtual void SetNumberOfMOs(vtkIdType)
vtkAbstractElectronicData.h
vtkProgrammableElectronicData::SetElectronDensity
virtual void SetElectronDensity(vtkImageData *)
vtkDataObject
general representation of visualization data
Definition: vtkDataObject.h:65
vtkProgrammableElectronicData::GetElectronDensity
vtkImageData * GetElectronDensity() override
Get/Set the vtkImageData for the molecule's electron density.
Definition: vtkProgrammableElectronicData.h:75
vtkProgrammableElectronicData::SetMO
void SetMO(vtkIdType orbitalNumber, vtkImageData *data)
vtkProgrammableElectronicData::ElectronDensity
vtkImageData * ElectronDensity
Definition: vtkProgrammableElectronicData.h:109