graphsym.h

Go to the documentation of this file.

/**********************************************************************
graphsym.h - Class for handling graph symmetry.

 Copyright (C) 2009-2010 by Tim Vandermeersch
 Copyright (C) 2005-2006, eMolecules, Inc. (www.emolecules.com)
 Craig A. James

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/

#ifndef OB_GRAPHSYM_H
#define OB_GRAPHSYM_H

#include <openbabel/babelconfig.h>
#include <openbabel/stereo/stereo.h>
#include <vector>

#ifndef EXTERN
# define EXTERN extern
#endif

namespace OpenBabel {

 class OBBitVec;
 class OBMol;
 class OBAtom;
 class OBBond;
 class OBMol;
 class OBGraphSymPrivate;

 class OBAPI OBGraphSym {

 public:
 OBGraphSym(OBMol* pmol, const OBBitVec* frag_atoms = NULL);
 virtual ~OBGraphSym();

 static const unsigned int NoSymmetryClass;

 int GetSymmetry(std::vector<unsigned int> &symmetry_classes);
 void ClearSymmetry();

 private:
 OBGraphSymPrivate * const d;
 };

} // namespace OpenBabel

#endif // OB_GRAPHSYM_H