VTK  9.1.0
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
28namespace OpenQube
29{
30class BasisSet;
31class Cube;
32}
33
34class vtkImageData;
36
37class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
38{
39public:
42 void PrintSelf(ostream& os, vtkIndent indent);
43
48
53
57 unsigned int GetNumberOfElectrons();
58
63 vtkImageData* GetMO(vtkIdType orbitalNumber);
64
70
72
75 vtkSetMacro(BasisSet, OpenQube::BasisSet*);
76 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
78
80
84 vtkSetMacro(Padding, double);
85 vtkGetMacro(Padding, double);
87
89
92 vtkSetMacro(Spacing, double);
93 vtkGetMacro(Spacing, double);
95
97
102
106 virtual void DeepCopy(vtkDataObject* obj);
107
108protected:
111
113
120
124 void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);
125
130
134 OpenQube::BasisSet* BasisSet;
135
139 double Spacing;
140
141private:
143 void operator=(const vtkOpenQubeElectronicData&) = delete;
144};
145
146#endif
Provides access to and storage of chemical electronic data.
general representation of visualization data
maintain an unordered list of dataset objects
topologically and geometrically regular array of data
Definition: vtkImageData.h:157
a simple class to control print indentation
Definition: vtkIndent.h:113
Allocate and hold a VTK object.
Definition: vtkNew.h:165
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.
~vtkOpenQubeElectronicData() override
vtkImageData * GetMO(vtkIdType orbitalNumber)
Returns the vtkImageData for the requested molecular orbital.
int GetDataObjectType() override
Returns VTK_OPEN_QUBE_ELECTRONIC_DATA.
void FillImageDataFromQube(OpenQube::Cube *qube, vtkImageData *image)
Converts an OpenQube::Cube object into vtkImageData.
vtkImageData * CalculateElectronDensity()
Calculates and returns the requested vtkImageData.
vtkIdType GetNumberOfMOs()
Returns the number of molecular orbitals in the OpenQube::BasisSet.
int vtkIdType
Definition: vtkType.h:332
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
Definition: vtkType.h:120