VTK  9.0.1
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) 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  // Description:
68  // Returns the orbital number of the Highest Occupied Molecular Orbital.
70  {
71  return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
72  }
73 
74  // Description:
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) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
86 
91  bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
92 
96  void DeepCopy(vtkDataObject* obj) override;
97 
99 
103  vtkGetMacro(Padding, double);
105 
106 protected:
108  ~vtkAbstractElectronicData() override;
109 
110  double Padding;
111 
112 private:
114  void operator=(const vtkAbstractElectronicData&) = delete;
115 };
116 
117 #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:338
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:41
general representation of visualization data
Definition: vtkDataObject.h:59
virtual void DeepCopy(vtkDataObject *src)
Shallow and Deep copy.