23 #ifndef __vtkOpenQubeElectronicData_h
24 #define __vtkOpenQubeElectronicData_h
26 #include "vtkDomainsChemistryModule.h"
27 #include "vtkAbstractElectronicData.h"
36 class vtkDataSetCollection;
39 :
public vtkAbstractElectronicData
44 void PrintSelf(ostream& os, vtkIndent indent);
47 vtkIdType GetNumberOfMOs();
50 unsigned int GetNumberOfElectrons();
55 vtkImageData * GetMO(vtkIdType orbitalNumber);
60 vtkImageData * GetElectronDensity();
64 vtkSetMacro(BasisSet, OpenQube::BasisSet*);
65 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
71 vtkSetMacro(Padding,
double);
72 vtkGetMacro(Padding,
double);
77 vtkSetMacro(Spacing,
double);
78 vtkGetMacro(Spacing,
double);
83 vtkGetNewMacro(Images, vtkDataSetCollection);
87 virtual void DeepCopy(vtkDataObject *obj);
96 vtkImageData * CalculateMO(vtkIdType orbitalNumber);
97 vtkImageData * CalculateElectronDensity();
102 void FillImageDataFromQube(OpenQube::Cube *qube,
103 vtkImageData *image);
vtkNew< vtkDataSetCollection > Images
Provides access to and storage of electronic data calculated by OpenQube.
OpenQube::BasisSet * BasisSet