VTK  9.3.20240329
vtkProgrammableElectronicData.h
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1 // SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
2 // SPDX-License-Identifier: BSD-3-Clause
12 #ifndef vtkProgrammableElectronicData_h
13 #define vtkProgrammableElectronicData_h
14 
16 #include "vtkDomainsChemistryModule.h" // For export macro
17 
18 VTK_ABI_NAMESPACE_BEGIN
19 class vtkImageData;
20 
21 class StdVectorOfImageDataPointers;
22 
23 class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
24 {
25 public:
28  void PrintSelf(ostream& os, vtkIndent indent) override;
29 
31 
36  virtual void SetNumberOfMOs(vtkIdType);
38 
40 
44  vtkIdType GetNumberOfElectrons() override { return this->NumberOfElectrons; }
45  vtkSetMacro(NumberOfElectrons, vtkIdType);
47 
49 
52  vtkImageData* GetMO(vtkIdType orbitalNumber) override;
53  void SetMO(vtkIdType orbitalNumber, vtkImageData* data);
55 
57 
60  vtkImageData* GetElectronDensity() override { return this->ElectronDensity; }
63 
65 
69  vtkSetMacro(Padding, double);
71 
75  void DeepCopy(vtkDataObject* obj) override;
76 
77 protected:
80 
85 
87 
90  StdVectorOfImageDataPointers* MOs;
93 
94 private:
96  void operator=(const vtkProgrammableElectronicData&) = delete;
97 };
98 
99 VTK_ABI_NAMESPACE_END
100 #endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
topologically and geometrically regular array of data
Definition: vtkImageData.h:156
a simple class to control print indentation
Definition: vtkIndent.h:108
Provides access to and storage of user-generated vtkImageData that describes electrons.
virtual void SetElectronDensity(vtkImageData *)
Get/Set the vtkImageData for the molecule's electron density.
vtkIdType GetNumberOfMOs() override
Get/Set the number of molecular orbitals.
vtkIdType NumberOfElectrons
Electronic data set property.
vtkIdType GetNumberOfElectrons() override
Get/Set the number of electrons in the molecule.
static vtkProgrammableElectronicData * New()
vtkImageData * ElectronDensity
Storage for the vtkImageData objects.
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
void SetMO(vtkIdType orbitalNumber, vtkImageData *data)
Get/Set the vtkImageData for the requested molecular orbital.
vtkImageData * GetElectronDensity() override
Get/Set the vtkImageData for the molecule's electron density.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkImageData * GetMO(vtkIdType orbitalNumber) override
Get/Set the vtkImageData for the requested molecular orbital.
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
virtual void SetNumberOfMOs(vtkIdType)
Get/Set the number of molecular orbitals.
~vtkProgrammableElectronicData() override
@ data
Definition: vtkX3D.h:315
int vtkIdType
Definition: vtkType.h:315