VTK  9.3.1
vtkOpenQubeElectronicData.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 vtkOpenQubeElectronicData_h
13 #define vtkOpenQubeElectronicData_h
14 
16 #include "vtkDomainsChemistryModule.h" // For export macro
17 #include "vtkNew.h" // for vtkNew
18 
19 namespace OpenQube
20 {
21 class BasisSet;
22 class Cube;
23 }
24 
25 VTK_ABI_NAMESPACE_BEGIN
26 
27 class vtkImageData;
29 
30 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
31 {
32 public:
35  void PrintSelf(ostream& os, vtkIndent indent);
36 
41 
46 
50  unsigned int GetNumberOfElectrons();
51 
56  vtkImageData* GetMO(vtkIdType orbitalNumber);
57 
63 
65 
68  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
69  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
71 
73 
77  vtkSetMacro(Padding, double);
78  vtkGetMacro(Padding, double);
80 
82 
85  vtkSetMacro(Spacing, double);
86  vtkGetMacro(Spacing, double);
88 
90 
93  vtkGetNewMacro(Images, vtkDataSetCollection);
95 
99  virtual void DeepCopy(vtkDataObject* obj);
100 
101 protected:
103  ~vtkOpenQubeElectronicData() override;
104 
106 
110  vtkImageData* CalculateMO(vtkIdType orbitalNumber);
111  vtkImageData* CalculateElectronDensity();
113 
117  void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
118 
123 
127  OpenQube::BasisSet* BasisSet;
128 
132  double Spacing;
133 
134 private:
136  void operator=(const vtkOpenQubeElectronicData&) = delete;
137 };
138 
139 VTK_ABI_NAMESPACE_END
140 #endif
maintain an unordered list of dataset objects
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkDataObject * New()
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
Definition: vtkType.h:108
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
int vtkIdType
Definition: vtkType.h:315
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
Provides access to and storage of chemical electronic data.
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
a simple class to control print indentation
Definition: vtkIndent.h:28
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
topologically and geometrically regular array of data
Definition: vtkImageData.h:42
double Spacing
Used to determine the spacing of the image data.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
Provides access to and storage of electronic data calculated by OpenQube.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
general representation of visualization data
Definition: vtkDataObject.h:54
int GetDataObjectType() override
Returns VTK_OPEN_QUBE_ELECTRONIC_DATA.