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