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