Open Babel: OBOrbital Class Reference

Public Member Functions | Protected Attributes | Friends

# 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]`

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

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:

- generic.h

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