VTK
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
31namespace OpenQube {
32 class BasisSet;
33 class Cube;
34}
35
36class vtkImageData;
38
39class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData
41{
42public:
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
106protected:
109
111
118
122 void FillImageDataFromQube(OpenQube::Cube *qube,
124
129
133 OpenQube::BasisSet *BasisSet;
134
138 double Spacing;
139
140private:
141 vtkOpenQubeElectronicData(const vtkOpenQubeElectronicData&) VTK_DELETE_FUNCTION;
142 void operator=(const vtkOpenQubeElectronicData&) VTK_DELETE_FUNCTION;
143};
144
145#endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
Definition: vtkDataObject.h:65
maintain an unordered list of dataset objects
topologically and geometrically regular array of data
Definition: vtkImageData.h:46
a simple class to control print indentation
Definition: vtkIndent.h:40
Provides access to and storage of electronic data calculated by OpenQube.
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
virtual void DeepCopy(vtkDataObject *obj)
Deep copies the data object into this.
vtkImageData * GetElectronDensity()
Returns vtkImageData for the molecule's electron density.
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkOpenQubeElectronicData * New()
unsigned int GetNumberOfElectrons()
Returns the number of electrons in the molecule.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
vtkImageData * CalculateMO(vtkIdType orbitalNumber)
Calculates and returns the requested vtkImageData.
double Spacing
Used to determine the spacing of the image data.
vtkGetNewMacro(Images, vtkDataSetCollection)
Get the collection of cached images.
vtkImageData * GetMO(vtkIdType orbitalNumber)
Returns the vtkImageData for the requested molecular orbital.
void FillImageDataFromQube(OpenQube::Cube *qube, vtkImageData *image)
Converts an OpenQube::Cube object into vtkImageData.
vtkImageData * CalculateElectronDensity()
vtkIdType GetNumberOfMOs()
Returns the number of molecular orbitals in the OpenQube::BasisSet.
@ image
Definition: vtkX3D.h:374
vtkSetMacro(IgnoreDriverBugs, bool)
Updates the extensions string.
int vtkIdType
Definition: vtkType.h:287