VTK
vtkAbstractElectronicData.h
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1/*=========================================================================
2
3 Program: Visualization Toolkit
4 Module: vtkAbstractElectronicData.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=========================================================================*/
25#ifndef vtkAbstractElectronicData_h
26#define vtkAbstractElectronicData_h
27
28#include "vtkCommonDataModelModule.h" // For export macro
29#include "vtkDataObject.h"
30
31class vtkImageData;
32
33class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
34{
35public:
37 void PrintSelf(ostream& os, vtkIndent indent) VTK_OVERRIDE;
38
43
48
52 virtual vtkImageData * GetMO(vtkIdType orbitalNumber) = 0;
53
59
63 vtkImageData * GetHOMO() {return this->GetMO(this->GetHOMOOrbitalNumber());}
64
68 vtkImageData * GetLUMO() {return this->GetMO(this->GetLUMOOrbitalNumber());}
69
70 // Descripition:
71 // Returns the orbital number of the Highest Occupied Molecular Orbital.
73 {
74 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
75 }
76
77 // Descripition:
78 // Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
80 {
81 return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
82 }
83
88 bool IsHOMO(vtkIdType orbitalNumber)
89 {
90 return (orbitalNumber == this->GetHOMOOrbitalNumber());
91 }
92
97 bool IsLUMO(vtkIdType orbitalNumber)
98 {
99 return (orbitalNumber == this->GetLUMOOrbitalNumber());
100 }
101
105 void DeepCopy(vtkDataObject *obj) VTK_OVERRIDE;
106
108
112 vtkGetMacro(Padding, double);
114
115protected:
118
119 double Padding;
120
121private:
122 vtkAbstractElectronicData(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
123 void operator=(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
124};
125
126#endif
Provides access to and storage of chemical electronic data.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
~vtkAbstractElectronicData() override
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
vtkImageData * GetHOMO()
Returns vtkImageData for the Highest Occupied Molecular Orbital.
bool IsHOMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Highest Occupied Molecular Orbital,...
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkImageData * GetLUMO()
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
bool IsLUMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital,...
general representation of visualization data
Definition: vtkDataObject.h:65
topologically and geometrically regular array of data
Definition: vtkImageData.h:46
a simple class to control print indentation
Definition: vtkIndent.h:40
int vtkIdType
Definition: vtkType.h:287