OBGraphSym Class Reference

#include <openbabel/graphsym.h>

Public Member Functions
	OBGraphSym (OBMol *pmol, const OBBitVec *frag_atoms=NULL)
virtual	~OBGraphSym ()
int	GetSymmetry (std::vector< unsigned int > &symmetry_classes)
void	ClearSymmetry ()

Static Public Attributes
static const unsigned int	NoSymmetryClass = 0x7FFFFFFF

Detailed Description

Handle and perceive graph symmtery for canonical numbering .

Since

version 2.3

Constructor & Destructor Documentation

OBGraphSym()

OBGraphSym	(	OBMol *	pmol,
		const OBBitVec *	frag_atoms = NULL
	)

Constructor.

~OBGraphSym()

~OBGraphSym ( )

virtual

Destructor.

Member Function Documentation

GetSymmetry()

int GetSymmetry

(

std::vector< unsigned int > &

symmetry_classes

)

Calculate the symmetry classes for the molecule. The result will be stored in symmetry_classes.

The results in symmetry_classes will be ordered by symmetry classes. Use the OBAtom* pointer in the std::pair to match the atoms with the right symmetry classes.

Returns

The number of symmetry classes.

Referenced by OpenBabel::FindAutomorphisms(), and OBRotorList::RemoveSymVals().

ClearSymmetry()

void ClearSymmetry

(

)

Clear the symmetry classes data stored in the molecule specified when construting the OBGraphSym object.

Referenced by OBGraphSym::GetSymmetry().

Member Data Documentation

NoSymmetryClass

const unsigned int NoSymmetryClass = 0x7FFFFFFF

static

Referenced by OpenBabel::ComparePairSecond(), OBGraphSym::GetSymmetry(), and OBGraphSym::~OBGraphSym().

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

• graphsym.h
• graphsym.cpp