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 
31 class vtkImageData;
32 
33 class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
34 {
35 public:
37  void PrintSelf(ostream& os, vtkIndent indent) override;
38 
42  virtual vtkIdType GetNumberOfMOs() = 0;
43 
47  virtual vtkIdType GetNumberOfElectrons() = 0;
48 
52  virtual vtkImageData * GetMO(vtkIdType orbitalNumber) = 0;
53 
58  virtual vtkImageData * GetElectronDensity() = 0;
59 
63  vtkImageData * GetHOMO() {return this->GetMO(this->GetHOMOOrbitalNumber());}
64 
68  vtkImageData * GetLUMO() {return this->GetMO(this->GetLUMOOrbitalNumber());}
69 
70  // Description:
71  // Returns the orbital number of the Highest Occupied Molecular Orbital.
73  {
74  return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
75  }
76 
77  // Description:
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) override;
106 
108 
112  vtkGetMacro(Padding, double);
114 
115 protected:
117  ~vtkAbstractElectronicData() override;
118 
119  double Padding;
120 
121 private:
123  void operator=(const vtkAbstractElectronicData&) = delete;
124 };
125 
126 #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 vtkIdType
Definition: vtkType.h:347
Provides access to and storage of chemical electronic data.
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:45
general representation of visualization data
Definition: vtkDataObject.h:64
virtual void DeepCopy(vtkDataObject *src)
Shallow and Deep copy.