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25 #ifndef vtkAbstractElectronicData_h
26 #define vtkAbstractElectronicData_h
28 #include "vtkCommonDataModelModule.h"
74 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
81 return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
90 return (orbitalNumber == this->GetHOMOOrbitalNumber());
99 return (orbitalNumber == this->GetLUMOOrbitalNumber());
112 vtkGetMacro(Padding,
double);
vtkImageData * GetHOMO()
Returns vtkImageData for the Highest Occupied Molecular Orbital.
vtkIdType GetLUMOOrbitalNumber()
bool IsLUMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital,...
vtkImageData * GetLUMO()
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
vtkAbstractElectronicData()
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.
bool IsHOMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Highest Occupied Molecular Orbital,...
vtkIdType GetHOMOOrbitalNumber()
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.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
general representation of visualization data
~vtkAbstractElectronicData() override