VTK  9.2.6
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 
52  virtual vtkIdType GetNumberOfElectrons() = 0;
53 
57  virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;
58 
63  virtual vtkImageData* GetElectronDensity() = 0;
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:
116  ~vtkAbstractElectronicData() override;
117 
118  double Padding;
119 
120 private:
122  void operator=(const vtkAbstractElectronicData&) = delete;
123 };
124 
125 #endif
bool IsLUMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.
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.
int GetDataObjectType() override
Returns VTK_ABSTRACT_ELECTRONIC_DATA.
int vtkIdType
Definition: vtkType.h:332
Provides access to and storage of chemical electronic data.
#define VTK_ABSTRACT_ELECTRONIC_DATA
Definition: vtkType.h:119
vtkImageData * GetHOMO()
Returns vtkImageData for the Highest Occupied Molecular Orbital.
a simple class to control print indentation
Definition: vtkIndent.h:39
bool IsHOMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise.
topologically and geometrically regular array of data
Definition: vtkImageData.h:53
general representation of visualization data
Definition: vtkDataObject.h:65
virtual void DeepCopy(vtkDataObject *src)
Shallow and Deep copy.