VTK  9.2.5
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) override;
38
43
48
53
57 virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;
58
64
68 vtkImageData* GetHOMO() { return this->GetMO(this->GetHOMOOrbitalNumber()); }
69
73 vtkImageData* GetLUMO() { return this->GetMO(this->GetLUMOOrbitalNumber()); }
74
75 // Description:
76 // Returns the orbital number of the Highest Occupied Molecular Orbital.
78 {
79 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
80 }
81
82 // Description:
83 // Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
85 {
86 return static_cast<vtkIdType>(this->GetNumberOfElectrons() / 2);
87 }
88
93 bool IsHOMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
94
99 bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
100
104 void DeepCopy(vtkDataObject* obj) override;
105
107
111 vtkGetMacro(Padding, double);
113
114protected:
117
118 double Padding;
119
120private:
122 void operator=(const vtkAbstractElectronicData&) = delete;
123};
124
125#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.
int GetDataObjectType() override
Returns VTK_ABSTRACT_ELECTRONIC_DATA.
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:66
topologically and geometrically regular array of data
Definition: vtkImageData.h:54
a simple class to control print indentation
Definition: vtkIndent.h:40
int vtkIdType
Definition: vtkType.h:332
#define VTK_ABSTRACT_ELECTRONIC_DATA
Definition: vtkType.h:119