24 #ifndef __vtkAbstractElectronicData_h
25 #define __vtkAbstractElectronicData_h
27 #include "vtkCommonDataModelModule.h"
42 virtual vtkIdType GetNumberOfElectrons() = 0;
45 virtual vtkImageData * GetMO(
vtkIdType orbitalNumber) = 0;
50 virtual vtkImageData * GetElectronDensity() = 0;
53 vtkImageData *
GetHOMO() {
return this->GetMO(this->GetHOMOOrbitalNumber());}
56 vtkImageData *
GetLUMO() {
return this->GetMO(this->GetLUMOOrbitalNumber());}
62 return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
69 return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
77 return (orbitalNumber == this->GetHOMOOrbitalNumber());
86 return (orbitalNumber == this->GetLUMOOrbitalNumber());
96 vtkGetMacro(Padding,
double);
bool IsLUMO(vtkIdType orbitalNumber)
Provides access to and storage of chemical electronic data.
vtkIdType GetHOMOOrbitalNumber()
a simple class to control print indentation
bool IsHOMO(vtkIdType orbitalNumber)
void PrintSelf(ostream &os, vtkIndent indent)
general representation of visualization data
vtkIdType GetLUMOOrbitalNumber()
virtual void DeepCopy(vtkDataObject *src)