graphsym.h

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/**********************************************************************
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