OBOrbital Class Reference

#include <openbabel/generic.h>

Public Member Functions
void	SetData (double energy, double occupation=2.0, std::string symbol="A")
double	GetEnergy () const
double	GetOccupation () const
std::string	GetSymbol () const

Protected Attributes
double	_energy
double	_occupation
std::string	_mullikenSymbol

Friends
class	OBOrbitalData

Detailed Description

Used to store energy, occupation, and orbital symmetry of a particular orbital.

See also

OBOrbitalData

Member Function Documentation

SetData()

void SetData ( double  energy, double  occupation = 2.0, std::string  symbol = "A"  )

inline

Referenced by OBOrbitalData::LoadAlphaOrbitals(), OBOrbitalData::LoadBetaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

GetEnergy()

double GetEnergy ( ) const

inline

GetOccupation()

double GetOccupation ( ) const

inline

GetSymbol()

std::string GetSymbol ( ) const

inline

Friends And Related Function Documentation

OBOrbitalData

friend class OBOrbitalData

friend

Member Data Documentation

_energy

double _energy

protected

in electron volts

_occupation

double _occupation

protected

usually 0, 1, or 2, but can be fractional (e.g., solid-state calcs)

_mullikenSymbol

std::string _mullikenSymbol

protected

symmetry designation

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The documentation for this class was generated from the following file:

• generic.h