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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 
24 #include "vtkDomainsChemistryModule.h" // For export macro
26 #include "vtkNew.h" // for vtkNew
27 
28 namespace OpenQube {
29  class BasisSet;
30  class Cube;
31 }
32 
33 class vtkImageData;
35 
36 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData
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:
106 
108 
112  vtkImageData * CalculateMO(vtkIdType orbitalNumber);
113  vtkImageData * CalculateElectronDensity();
115 
119  void FillImageDataFromQube(OpenQube::Cube *qube,
121 
126 
130  OpenQube::BasisSet *BasisSet;
131 
135  double Spacing;
136 
137 private:
139  void operator=(const vtkOpenQubeElectronicData&) = delete;
140 };
141 
142 #endif
vtkOpenQubeElectronicData::BasisSet
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
Definition: vtkOpenQubeElectronicData.h:130
vtkIdType
int vtkIdType
Definition: vtkType.h:347
vtkX3D::image
Definition: vtkX3D.h:374
vtkAbstractElectronicData::GetElectronDensity
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
vtkAbstractElectronicData::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkAbstractElectronicData::GetNumberOfElectrons
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
vtkAbstractElectronicData::GetNumberOfMOs
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
vtkOpenQubeElectronicData
Provides access to and storage of electronic data calculated by OpenQube.
Definition: vtkOpenQubeElectronicData.h:36
vtkAbstractElectronicData
Provides access to and storage of chemical electronic data.
Definition: vtkAbstractElectronicData.h:30
vtkImageData
topologically and geometrically regular array of data
Definition: vtkImageData.h:39
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:33
vtkNew< vtkDataSetCollection >
vtkAbstractElectronicData::DeepCopy
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
vtkOpenQubeElectronicData::Spacing
double Spacing
Used to determine the spacing of the image data.
Definition: vtkOpenQubeElectronicData.h:135
vtkNew.h
vtkOpenQubeElectronicData::Images
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
Definition: vtkOpenQubeElectronicData.h:125
OpenQube
Definition: vtkOpenQubeElectronicData.h:28
vtkAbstractElectronicData::GetMO
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
vtkAbstractElectronicData.h
vtkDataSetCollection
maintain an unordered list of dataset objects
Definition: vtkDataSetCollection.h:31
vtkDataObject
general representation of visualization data
Definition: vtkDataObject.h:58
vtkDataObject::New
static vtkDataObject * New()