OBGraphSym Class Reference

Handle and perceive graph symmtery for canonical numbering . More...

#include <openbabel/graphsym.h>

List of all members.

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 ( OBMol pmol,
const OBBitVec frag_atoms = NULL 
)

Constructor.

~OBGraphSym (  ) [virtual]

Destructor.


Member Function Documentation

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().

void ClearSymmetry (  )

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

Referenced by OBGraphSym::GetSymmetry().


Member Data Documentation

const unsigned int NoSymmetryClass = 0x7FFFFFFF [static]

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