13 #ifndef vtkAbstractElectronicData_h
14 #define vtkAbstractElectronicData_h
16 #include "vtkCommonDataModelModule.h"
19 VTK_ABI_NAMESPACE_BEGIN
41 virtual vtkIdType GetNumberOfElectrons() = 0;
68 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
75 return static_cast<vtkIdType>(this->GetNumberOfElectrons() / 2);
82 bool IsHOMO(
vtkIdType orbitalNumber) {
return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
88 bool IsLUMO(
vtkIdType orbitalNumber) {
return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
100 vtkGetMacro(Padding,
double);
114 VTK_ABI_NAMESPACE_END
bool IsLUMO(vtkIdType orbitalNumber)
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.
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.
int GetDataObjectType() override
Returns VTK_ABSTRACT_ELECTRONIC_DATA.
Provides access to and storage of chemical electronic data.
#define VTK_ABSTRACT_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, false otherwise.
topologically and geometrically regular array of data
general representation of visualization data
vtkIdType GetLUMOOrbitalNumber()
virtual void DeepCopy(vtkDataObject *src)
The goal of the method is to copy the complete data from src into this object.