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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 =========================================================================*/
24 #ifndef vtkOpenQubeElectronicData_h
25 #define vtkOpenQubeElectronicData_h
26 
27 #include "vtkDomainsChemistryModule.h" // For export macro
29 #include "vtkNew.h" // for vtkNew
30 
31 namespace OpenQube {
32  class BasisSet;
33  class Cube;
34 }
35 
36 class vtkImageData;
38 
39 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData
41 {
42 public:
45  void PrintSelf(ostream& os, vtkIndent indent);
46 
51 
55  unsigned int GetNumberOfElectrons();
56 
61  vtkImageData * GetMO(vtkIdType orbitalNumber);
62 
68 
70 
73  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
74  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
76 
78 
82  vtkSetMacro(Padding, double);
83  vtkGetMacro(Padding, double);
85 
87 
90  vtkSetMacro(Spacing, double);
91  vtkGetMacro(Spacing, double);
93 
95 
100 
104  virtual void DeepCopy(vtkDataObject *obj);
105 
106 protected:
109 
111 
118 
122  void FillImageDataFromQube(OpenQube::Cube *qube,
124 
129 
133  OpenQube::BasisSet *BasisSet;
134 
138  double Spacing;
139 
140 private:
141  vtkOpenQubeElectronicData(const vtkOpenQubeElectronicData&) VTK_DELETE_FUNCTION;
142  void operator=(const vtkOpenQubeElectronicData&) VTK_DELETE_FUNCTION;
143 };
144 
145 #endif
vtkOpenQubeElectronicData::New
static vtkOpenQubeElectronicData * New()
vtkOpenQubeElectronicData::GetElectronDensity
vtkImageData * GetElectronDensity()
Returns vtkImageData for the molecule's electron density.
vtkOpenQubeElectronicData::BasisSet
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
Definition: vtkOpenQubeElectronicData.h:133
vtkIdType
int vtkIdType
Definition: vtkType.h:287
vtkX3D::image
@ image
Definition: vtkX3D.h:374
vtkOpenQubeElectronicData
Provides access to and storage of electronic data calculated by OpenQube.
Definition: vtkOpenQubeElectronicData.h:41
vtkOpenQubeElectronicData::DeepCopy
virtual void DeepCopy(vtkDataObject *obj)
Deep copies the data object into this.
vtkAbstractElectronicData
Provides access to and storage of chemical electronic data.
Definition: vtkAbstractElectronicData.h:34
vtkOpenQubeElectronicData::vtkGetNewMacro
vtkGetNewMacro(Images, vtkDataSetCollection)
Get the collection of cached images.
vtkOpenQubeElectronicData::CalculateMO
vtkImageData * CalculateMO(vtkIdType orbitalNumber)
Calculates and returns the requested vtkImageData.
vtkImageData
topologically and geometrically regular array of data
Definition: vtkImageData.h:46
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:40
vtkOpenQubeElectronicData::GetNumberOfMOs
vtkIdType GetNumberOfMOs()
Returns the number of molecular orbitals in the OpenQube::BasisSet.
vtkNew< vtkDataSetCollection >
vtkOpenQubeElectronicData::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
vtkOpenQubeElectronicData::GetNumberOfElectrons
unsigned int GetNumberOfElectrons()
Returns the number of electrons in the molecule.
vtkOpenQubeElectronicData::Spacing
double Spacing
Used to determine the spacing of the image data.
Definition: vtkOpenQubeElectronicData.h:138
vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData
~vtkOpenQubeElectronicData()
vtkSetMacro
vtkSetMacro(IgnoreDriverBugs, bool)
Updates the extensions string.
vtkOpenQubeElectronicData::CalculateElectronDensity
vtkImageData * CalculateElectronDensity()
vtkNew.h
vtkOpenQubeElectronicData::Images
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
Definition: vtkOpenQubeElectronicData.h:128
OpenQube
Definition: vtkOpenQubeElectronicData.h:31
vtkAbstractElectronicData.h
vtkDataSetCollection
maintain an unordered list of dataset objects
Definition: vtkDataSetCollection.h:32
vtkOpenQubeElectronicData::FillImageDataFromQube
void FillImageDataFromQube(OpenQube::Cube *qube, vtkImageData *image)
Converts an OpenQube::Cube object into vtkImageData.
vtkDataObject
general representation of visualization data
Definition: vtkDataObject.h:65
vtkOpenQubeElectronicData::vtkOpenQubeElectronicData
vtkOpenQubeElectronicData()
vtkOpenQubeElectronicData::GetMO
vtkImageData * GetMO(vtkIdType orbitalNumber)
Returns the vtkImageData for the requested molecular orbital.