24 #ifndef vtkOpenQubeElectronicData_h
25 #define vtkOpenQubeElectronicData_h
28 #include "vtkDomainsChemistryModule.h"
78 vtkSetMacro(BasisSet, OpenQube::BasisSet*);
79 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
87 vtkSetMacro(Padding,
double);
88 vtkGetMacro(Padding,
double);
95 vtkSetMacro(Spacing,
double);
96 vtkGetMacro(Spacing,
double);
maintain an unordered list of dataset objects
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
static vtkDataObject * New()
#define VTK_OPEN_QUBE_ELECTRONIC_DATA
virtual vtkIdType GetNumberOfElectrons()=0
Returns the number of electrons in the molecule.
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
Provides access to and storage of chemical electronic data.
virtual vtkImageData * GetElectronDensity()=0
Returns vtkImageData for the molecule's electron density.
a simple class to control print indentation
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
topologically and geometrically regular array of data
double Spacing
Used to determine the spacing of the image data.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
Provides access to and storage of electronic data calculated by OpenQube.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
general representation of visualization data
int GetDataObjectType() override
Returns VTK_OPEN_QUBE_ELECTRONIC_DATA.