tetranonplanar.h

Go to the documentation of this file.

/**********************************************************************
  tetranonplanar.h - OBTetraNonPlanarStereo

  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_TETRANONPLANAR_H
#define OB_TETRANONPLANAR_H

#include <openbabel/stereo/stereo.h>
#include <openbabel/oberror.h>

namespace OpenBabel {


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

      template <typename ConfigType>
      static ConfigType ToConfig(const ConfigType &cfg, unsigned long from_or_towards,
          OBStereo::Winding winding = OBStereo::Clockwise,
          OBStereo::View view = OBStereo::ViewFrom)
      {
        if (cfg.from == OBStereo::NoRef) {
          obErrorLog.ThrowError(__FUNCTION__,
              "OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct.", obError);
          return ConfigType();
        }
        if (cfg.refs.size() != 3) {
          obErrorLog.ThrowError(__FUNCTION__,
              "OBTetraNonPlanarStereo::ToConfig : Invalid refs size.", obError);
          return ConfigType();
        }

        // copy the internal refs
        ConfigType result = cfg;
        result.from = from_or_towards;
        result.winding = winding;
        result.view = view;

        // keep track of the permuations by using the oddness
        bool odd = false;

        // find id
        if (cfg.from != from_or_towards) {
          // move id to front and remove it = 1 permutation
          for (int i = 0; i < 3; ++i) {
            if (cfg.refs.at(i) == from_or_towards) {
              result.refs[i] = cfg.from;
              break;
            }
          }
          // 1 permutation perfromed --> odd = true
          odd = true;
        }

        // clockwise <-> anti-clockwise : odd = true
        if (winding == cfg.winding)
          odd = !odd;
        // ViewFrom <-> ViewTowards : odd = true
        if (view == cfg.view)
          odd = !odd;

        // make sure we actually found id
        if (result.refs.size() == 3) {
          if (odd)
            OBStereo::Permutate(result.refs, 1, 2);
          return result;
        }

        obErrorLog.ThrowError(__FUNCTION__,
            "OBTetraNonPlanarStereo::ToConfig : Paramter id not found in internal refs.", obError);
        return result;
      }
      template <typename ConfigType>
      static void ChangeWinding(ConfigType &cfg)
      {
        cfg.winding = (cfg.winding == OBStereo::Clockwise) ? OBStereo::AntiClockwise : OBStereo::Clockwise;
        OBStereo::Permutate(cfg.refs, 1, 2);
      }
      template <typename ConfigType>
      static void ChangeView(ConfigType &cfg)
      {
        cfg.view = (cfg.view == OBStereo::ViewFrom) ? OBStereo::ViewTowards : OBStereo::ViewFrom;
        OBStereo::Permutate(cfg.refs, 1, 2);
      }
      template <typename ConfigType>
      static void Invert(ConfigType &cfg)
      {
        OBStereo::Permutate(cfg.refs, 1, 2);
      }
 };


}

#endif