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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);
41 
43 
47  virtual vtkIdType GetNumberOfMOs();
48  virtual void SetNumberOfMOs(vtkIdType);
50 
52 
56  vtkGetMacro(NumberOfElectrons, vtkIdType);
57  vtkSetMacro(NumberOfElectrons, vtkIdType);
59 
61 
64  virtual vtkImageData * GetMO(vtkIdType orbitalNumber);
65  void SetMO(vtkIdType orbitalNumber, vtkImageData *data);
67 
69 
72  vtkGetObjectMacro(ElectronDensity, vtkImageData);
73  virtual void SetElectronDensity(vtkImageData *);
75 
77 
81  vtkSetMacro(Padding, double);
82  vtkGetMacro(Padding, double);
84 
88  virtual void DeepCopy(vtkDataObject *obj);
89 
90 protected:
93 
98 
100 
103  StdVectorOfImageDataPointers *MOs;
106 
107 private:
109  void operator=(const vtkProgrammableElectronicData&) VTK_DELETE_FUNCTION;
110 };
111 
112 #endif
vtkProgrammableElectronicData
Provides access to and storage of user-generated vtkImageData that describes electrons.
Definition: vtkProgrammableElectronicData.h:34
vtkProgrammableElectronicData::NumberOfElectrons
vtkIdType NumberOfElectrons
Electronic data set property.
Definition: vtkProgrammableElectronicData.h:97
vtkIdType
int vtkIdType
Definition: vtkType.h:287
vtkX3D::data
@ data
Definition: vtkX3D.h:315
vtkAbstractElectronicData::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkAbstractElectronicData::GetNumberOfMOs
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
vtkAbstractElectronicData
Provides access to and storage of chemical electronic data.
Definition: vtkAbstractElectronicData.h:33
vtkImageData
topologically and geometrically regular array of data
Definition: vtkImageData.h:45
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:39
vtkProgrammableElectronicData::MOs
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
Definition: vtkProgrammableElectronicData.h:103
vtkAbstractElectronicData::DeepCopy
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
vtkSetMacro
vtkSetMacro(IgnoreDriverBugs, bool)
Updates the extensions string.
vtkAbstractElectronicData::GetMO
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
vtkAbstractElectronicData.h
vtkDataObject
general representation of visualization data
Definition: vtkDataObject.h:64
vtkDataObject::New
static vtkDataObject * New()
vtkProgrammableElectronicData::ElectronDensity
vtkImageData * ElectronDensity
Definition: vtkProgrammableElectronicData.h:104