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 
31 class vtkImageData;
32 
33 class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
34 {
35 public:
37  void PrintSelf(ostream& os, vtkIndent indent) override;
38 
43 
47  virtual vtkIdType GetNumberOfMOs() = 0;
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 
114 protected:
117 
118  double Padding;
119 
120 private:
122  void operator=(const vtkAbstractElectronicData&) = delete;
123 };
124 
125 #endif
Provides access to and storage of chemical electronic data.
~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.
bool IsHOMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Highest Occupied Molecular Orbital,...
vtkImageData * GetLUMO()
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkImageData * GetHOMO()
Returns vtkImageData for the Highest Occupied Molecular Orbital.
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
bool IsLUMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital,...
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
int vtkIdType
Definition: vtkType.h:332
#define VTK_ABSTRACT_ELECTRONIC_DATA
Definition: vtkType.h:119