tetrahedral.h

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/**********************************************************************
  tetrahedral.h - OBTetrahedralStereo

  Copyright (C) 2009 by Tim Vandermeersch

  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; either version 2 of the License, or
  (at your option) any later version.

  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.

  You should have received a copy of the GNU General Public License
  along with this program; if not, write to the Free Software
  Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
  02110-1301, USA.
 **********************************************************************/
#ifndef OB_TETRAHEDRAL_H
#define OB_TETRAHEDRAL_H

#include <openbabel/stereo/tetranonplanar.h>

namespace OpenBabel {


class OBAPI OBTetrahedralStereo : public OBTetraNonPlanarStereo
{
  public:
#ifndef SWIG

    struct OBAPI Config
    {
      Config() : center(OBStereo::NoRef), from(OBStereo::NoRef),
          winding(OBStereo::Clockwise), view(OBStereo::ViewFrom),
          specified(true)
      {  }
      Config(unsigned long _center, unsigned long from_or_towards,
          const OBStereo::Refs &_refs, OBStereo::Winding _winding = OBStereo::Clockwise,
          OBStereo::View _view = OBStereo::ViewFrom) : center(_center),
          from(from_or_towards), refs(_refs), winding(_winding), view(_view),
          specified(true)
      {  }
      bool operator==(const Config &other) const;
      bool operator!=(const Config &other) const
      {
        return !(*this == other);
      }

      unsigned long center; //<! The center (chiral) atom id.
      union {
        unsigned long from; //<! The viewing from atom id.
        unsigned long towards; //<! The viewing towards id.
      };
      OBStereo::Refs refs; 
      OBStereo::Winding winding; //<! The winding for the 3 reference ids.
      OBStereo::View view; 
      bool specified; 

    };
#endif

    OBTetrahedralStereo(OBMol *mol);
    virtual ~OBTetrahedralStereo();


    OBStereo::Type GetType() const { return OBStereo::Tetrahedral; }
    bool IsValid() const;
#ifndef SWIG

    void SetConfig(const Config &config);
    Config GetConfig(OBStereo::Winding winding = OBStereo::Clockwise,
        OBStereo::View view = OBStereo::ViewFrom) const;
    Config GetConfig(unsigned long from_or_towards,
        OBStereo::Winding winding = OBStereo::Clockwise,
        OBStereo::View view = OBStereo::ViewFrom) const;
#endif

    bool operator==(const OBTetrahedralStereo &other) const;
    bool operator!=(const OBTetrahedralStereo &other) const
    {
      return !(*this == other);
    }

    /*
     * Implement OBGenericData::Clone().
     */
    OBGenericData* Clone(OBBase *mol) const;
  private:
    Config m_cfg; 
};
// end addtogroup doxygen

} // namespace OpenBabel

#ifndef SWIG
namespace std {


OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo &ts);
OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo::Config &cfg);


} // namespace std
#endif // SWIG

#endif