tetraplanar.h

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/**********************************************************************
  tetraplanar.h - OBTetraPlanarStereo

  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_TETRAPLANAR_H
#define OB_TETRAPLANAR_H

#include "stereo.h"
#include <algorithm> // std::rotate

namespace OpenBabel {

  class OBAPI OBTetraPlanarStereo : public OBStereoBase
  {
    public:
      OBTetraPlanarStereo(OBMol *mol);
      virtual ~OBTetraPlanarStereo();

      template <typename ConfigType>
      static ConfigType ToConfig(const ConfigType &cfg, unsigned long start,
          OBStereo::Shape shape = OBStereo::ShapeU)
      {
        ConfigType result = cfg;
        result.shape = shape;

        // convert from U/Z/4 to U shape
        switch (cfg.shape) {
          case OBStereo::ShapeU:
            break;
          case OBStereo::ShapeZ:
            OBStereo::Permutate(result.refs, 2, 3); // convert to U shape
            break;
          case OBStereo::Shape4:
            OBStereo::Permutate(result.refs, 1, 2); // convert to U shape
            break;
        }


        // since refs are U shaped we can rotate the refs lexicographically
        for (int i = 0; i < 4; ++i) {
          std::rotate(result.refs.begin(), result.refs.begin() + 1, result.refs.end());
          // start at refs[0]?
          if (result.refs.at(0) == start)
            break;
        }

        // convert from U to desired U/Z/4
        // (don't change refs[0]!)
        switch (shape) {
          case OBStereo::ShapeU:
            break;
          case OBStereo::ShapeZ:
            OBStereo::Permutate(result.refs, 2, 3); // convert to Z shape
            break;
          case OBStereo::Shape4:
            OBStereo::Permutate(result.refs, 1, 2); // convert to 4 shape
            break;
        }

        return result;
      }
  
  };

}

#endif