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

Detailed Description

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

See also:
OBOrbitalData

Member Function Documentation

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

Friends And Related Function Documentation

friend class OBOrbitalData [friend]

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


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