VTK  9.1.0
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 
40 
44  virtual vtkIdType GetNumberOfMOs() = 0;
45 
50 
54  virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;
55 
61 
65  vtkImageData* GetHOMO() { return this->GetMO(this->GetHOMOOrbitalNumber()); }
66 
70  vtkImageData* GetLUMO() { return this->GetMO(this->GetLUMOOrbitalNumber()); }
71 
72  // Description:
73  // Returns the orbital number of the Highest Occupied Molecular Orbital.
75  {
76  return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
77  }
78 
79  // Description:
80  // Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
82  {
83  return static_cast<vtkIdType>(this->GetNumberOfElectrons() / 2);
84  }
85 
90  bool IsHOMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
91 
96  bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
97 
101  void DeepCopy(vtkDataObject* obj) override;
102 
104 
108  vtkGetMacro(Padding, double);
110 
111 protected:
114 
115  double Padding;
116 
117 private:
119  void operator=(const vtkAbstractElectronicData&) = delete;
120 };
121 
122 #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
Definition: vtkDataObject.h:60
topologically and geometrically regular array of data
Definition: vtkImageData.h:48
a simple class to control print indentation
Definition: vtkIndent.h:34
int vtkIdType
Definition: vtkType.h:332
#define VTK_ABSTRACT_ELECTRONIC_DATA
Definition: vtkType.h:119