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

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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.

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Constructor & Destructor Documentation

OBPointGroup

(

)

~OBPointGroup

(

)

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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

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Member Data Documentation

PointGroupPrivate* d [protected]

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

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

• pointgroup.h
• pointgroup.cpp