22 #ifndef vtkAbstractElectronicData_h 23 #define vtkAbstractElectronicData_h 25 #include "vtkCommonDataModelModule.h" 44 virtual vtkIdType GetNumberOfElectrons() = 0;
71 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
78 return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
87 return (orbitalNumber == this->GetHOMOOrbitalNumber());
96 return (orbitalNumber == this->GetLUMOOrbitalNumber());
109 vtkGetMacro(Padding,
double);
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.
Provides access to and storage of chemical electronic data.
vtkIdType GetHOMOOrbitalNumber()
vtkImageData * GetHOMO()
Returns vtkImageData for the Highest Occupied Molecular Orbital.
a simple class to control print indentation
bool IsHOMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Highest Occupied Molecular Orbital,...
topologically and geometrically regular array of data
general representation of visualization data
vtkIdType GetLUMOOrbitalNumber()
virtual void DeepCopy(vtkDataObject *src)
Shallow and Deep copy.