OBPointGroup Class Reference

Brute-force point group symmetry perception. More...

#include <openbabel/pointgroup.h>

List of all members.

Public Member Functions

OBPointGroup ()

~OBPointGroup ()

void Setup (OBMol *)

const char * IdentifyPointGroup ()

Protected Attributes

PointGroupPrivate * d

Detailed Description

Brute-force point group symmetry perception.

Since:: version 2.2

This class performs brute-force point group symmetry perception to yield symmetry identifiers. In the future, this should provide optimized symmetry-derived coordinates as well.

Constructor & Destructor Documentation

OBPointGroup ( )

~OBPointGroup ( )

Member Function Documentation

void Setup ( OBMol * mol )

Set the point group detection for this molecule.

const char * IdentifyPointGroup ( )

Returns:: the 3D point group symbol for this molecule

Member Data Documentation

PointGroupPrivate* d [protected]

Referenced by OBPointGroup::IdentifyPointGroup(), OBPointGroup::OBPointGroup(), OBPointGroup::Setup(), and OBPointGroup::~OBPointGroup().

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


Public Member Functions
	OBPointGroup ()
	~OBPointGroup ()
void	Setup (OBMol *)
const char *	IdentifyPointGroup ()
Protected Attributes
PointGroupPrivate *	d