21 #ifndef vtkOpenQubeElectronicData_h
22 #define vtkOpenQubeElectronicData_h
25 #include "vtkDomainsChemistryModule.h"
70 vtkSetMacro(BasisSet, OpenQube::BasisSet*);
71 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
79 vtkSetMacro(Padding,
double);
80 vtkGetMacro(Padding,
double);
87 vtkSetMacro(Spacing,
double);
88 vtkGetMacro(Spacing,
double);
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
a simple class to control print indentation
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.
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
unsigned int GetNumberOfElectrons()
Returns the number of electrons in the molecule.
vtkImageData * GetElectronDensity()
Returns vtkImageData for the molecule's electron density.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
double Spacing
Used to determine the spacing of the image data.
static vtkOpenQubeElectronicData * New()
vtkGetNewMacro(Images, vtkDataSetCollection)
Get the collection of cached images.
~vtkOpenQubeElectronicData() override
vtkImageData * CalculateMO(vtkIdType orbitalNumber)
Calculates and returns the requested vtkImageData.
vtkOpenQubeElectronicData()
void FillImageDataFromQube(OpenQube::Cube *qube, vtkImageData *image)
Converts an OpenQube::Cube object into vtkImageData.
vtkImageData * CalculateElectronDensity()
vtkImageData * GetMO(vtkIdType orbitalNumber)
Returns the vtkImageData for the requested molecular orbital.
vtkIdType GetNumberOfMOs()
Returns the number of molecular orbitals in the OpenQube::BasisSet.