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 =========================================================================*/
22 #ifndef vtkAbstractElectronicData_h
23 #define vtkAbstractElectronicData_h
24 
25 #include "vtkCommonDataModelModule.h" // For export macro
26 #include "vtkDataObject.h"
27 
28 class vtkImageData;
29 
30 class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
31 {
32 public:
34  void PrintSelf(ostream& os, vtkIndent indent) VTK_OVERRIDE;
35 
39  virtual vtkIdType GetNumberOfMOs() = 0;
40 
44  virtual vtkIdType GetNumberOfElectrons() = 0;
45 
49  virtual vtkImageData * GetMO(vtkIdType orbitalNumber) = 0;
50 
55  virtual vtkImageData * GetElectronDensity() = 0;
56 
60  vtkImageData * GetHOMO() {return this->GetMO(this->GetHOMOOrbitalNumber());}
61 
65  vtkImageData * GetLUMO() {return this->GetMO(this->GetLUMOOrbitalNumber());}
66 
67  // Descripition:
68  // Returns the orbital number of the Highest Occupied Molecular Orbital.
70  {
71  return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
72  }
73 
74  // Descripition:
75  // Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
77  {
78  return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
79  }
80 
85  bool IsHOMO(vtkIdType orbitalNumber)
86  {
87  return (orbitalNumber == this->GetHOMOOrbitalNumber());
88  }
89 
94  bool IsLUMO(vtkIdType orbitalNumber)
95  {
96  return (orbitalNumber == this->GetLUMOOrbitalNumber());
97  }
98 
102  void DeepCopy(vtkDataObject *obj) VTK_OVERRIDE;
103 
105 
109  vtkGetMacro(Padding, double);
111 
112 protected:
114  ~vtkAbstractElectronicData() VTK_OVERRIDE;
115 
116  double Padding;
117 
118 private:
119  vtkAbstractElectronicData(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
120  void operator=(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
121 };
122 
123 #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:345
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:33
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:39
general representation of visualization data
Definition: vtkDataObject.h:58
virtual void DeepCopy(vtkDataObject *src)
Shallow and Deep copy.