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