OBOrbital Class Reference

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

#include <openbabel/generic.h>

List of all members.

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

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Detailed Description

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

See also:

OBOrbitalData

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Member Function Documentation

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

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

double GetEnergy

(

)

const [inline]

double GetOccupation

(

)

const [inline]

std::string GetSymbol

(

)

const [inline]

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Friends And Related Function Documentation

friend class OBOrbitalData [friend]

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Member Data Documentation

double _energy [protected]

in electron volts

double _occupation [protected]

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

std::string _mullikenSymbol [protected]

symmetry designation

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

• generic.h