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25 #ifndef vtkAbstractElectronicData_h
26 #define vtkAbstractElectronicData_h
28 #include "vtkCommonDataModelModule.h"
47 virtual vtkIdType GetNumberOfElectrons() = 0;
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,...
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkImageData * GetLUMO()
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
virtual void DeepCopy(vtkDataObject *src)
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
general representation of visualization data