tetrahedral.h
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00001 /********************************************************************** 00002 tetrahedral.h - OBTetrahedralStereo 00003 00004 Copyright (C) 2009 by Tim Vandermeersch 00005 00006 This file is part of the Open Babel project. 00007 For more information, see <http://openbabel.org/> 00008 00009 This program is free software; you can redistribute it and/or modify 00010 it under the terms of the GNU General Public License as published by 00011 the Free Software Foundation; either version 2 of the License, or 00012 (at your option) any later version. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 00019 You should have received a copy of the GNU General Public License 00020 along with this program; if not, write to the Free Software 00021 Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 00022 02110-1301, USA. 00023 **********************************************************************/ 00024 #ifndef OB_TETRAHEDRAL_H 00025 #define OB_TETRAHEDRAL_H 00026 00027 #include <openbabel/stereo/tetranonplanar.h> 00028 00029 namespace OpenBabel { 00030 00033 00058 class OBAPI OBTetrahedralStereo : public OBTetraNonPlanarStereo 00059 { 00060 public: 00061 #ifndef SWIG 00062 00084 struct OBAPI Config 00085 { 00091 Config() : center(OBStereo::NoRef), from(OBStereo::NoRef), 00092 winding(OBStereo::Clockwise), view(OBStereo::ViewFrom), 00093 specified(true) 00094 { } 00104 Config(unsigned long _center, unsigned long from_or_towards, 00105 const OBStereo::Refs &_refs, OBStereo::Winding _winding = OBStereo::Clockwise, 00106 OBStereo::View _view = OBStereo::ViewFrom) : center(_center), 00107 from(from_or_towards), refs(_refs), winding(_winding), view(_view), 00108 specified(true) 00109 { } 00149 bool operator==(const Config &other) const; 00155 bool operator!=(const Config &other) const 00156 { 00157 return !(*this == other); 00158 } 00159 00164 unsigned long center; //<! The center (chiral) atom id. 00172 union { 00173 unsigned long from; //<! The viewing from atom id. 00174 unsigned long towards; //<! The viewing towards id. 00175 }; 00176 OBStereo::Refs refs; 00177 OBStereo::Winding winding; //<! The winding for the 3 reference ids. 00178 OBStereo::View view; 00179 bool specified; 00180 00181 00182 }; 00183 #endif 00184 00187 OBTetrahedralStereo(OBMol *mol); 00191 virtual ~OBTetrahedralStereo(); 00192 00195 00199 OBStereo::Type GetType() const { return OBStereo::Tetrahedral; } 00204 bool IsValid() const; 00205 #ifndef SWIG 00206 00209 void SetConfig(const Config &config); 00213 Config GetConfig(OBStereo::Winding winding = OBStereo::Clockwise, 00214 OBStereo::View view = OBStereo::ViewFrom) const; 00218 Config GetConfig(unsigned long from_or_towards, 00219 OBStereo::Winding winding = OBStereo::Clockwise, 00220 OBStereo::View view = OBStereo::ViewFrom) const; 00221 #endif 00222 00228 bool operator==(const OBTetrahedralStereo &other) const; 00234 bool operator!=(const OBTetrahedralStereo &other) const 00235 { 00236 return !(*this == other); 00237 } 00239 00240 /* 00241 * Implement OBGenericData::Clone(). 00242 */ 00243 OBGenericData* Clone(OBBase *mol) const; 00244 private: 00245 Config m_cfg; 00246 }; 00248 // end addtogroup doxygen 00249 00250 } // namespace OpenBabel 00251 00252 #ifndef SWIG 00253 namespace std { 00254 00257 00275 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo &ts); 00291 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo::Config &cfg); 00292 00294 00295 } // namespace std 00296 #endif // SWIG 00297 00298 #endif 00299
