VTK  9.0.1
vtkOpenQubeElectronicData.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkOpenQubeElectronicData.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 =========================================================================*/
21 #ifndef vtkOpenQubeElectronicData_h
22 #define vtkOpenQubeElectronicData_h
23 
25 #include "vtkDomainsChemistryModule.h" // For export macro
26 #include "vtkNew.h" // for vtkNew
27 
28 namespace OpenQube
29 {
30 class BasisSet;
31 class Cube;
32 }
33 
34 class vtkImageData;
36 
37 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
38 {
39 public:
42  void PrintSelf(ostream& os, vtkIndent indent);
43 
48 
52  unsigned int GetNumberOfElectrons();
53 
58  vtkImageData* GetMO(vtkIdType orbitalNumber);
59 
65 
67 
70  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
71  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
73 
75 
79  vtkSetMacro(Padding, double);
80  vtkGetMacro(Padding, double);
82 
84 
87  vtkSetMacro(Spacing, double);
88  vtkGetMacro(Spacing, double);
90 
92 
95  vtkGetNewMacro(Images, vtkDataSetCollection);
97 
101  virtual void DeepCopy(vtkDataObject* obj);
102 
103 protected:
105  ~vtkOpenQubeElectronicData() override;
106 
108 
112  vtkImageData* CalculateMO(vtkIdType orbitalNumber);
113  vtkImageData* CalculateElectronDensity();
115 
119  void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
120 
125 
129  OpenQube::BasisSet* BasisSet;
130 
134  double Spacing;
135 
136 private:
138  void operator=(const vtkOpenQubeElectronicData&) = delete;
139 };
140 
141 #endif
maintain an unordered list of dataset objects
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkDataObject * New()
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
int vtkIdType
Definition: vtkType.h:338
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&#39;s electron density.
a simple class to control print indentation
Definition: vtkIndent.h:33
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:41
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:59