tetranonplanar.h

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/**********************************************************************
 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 : Parameter 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