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