cistrans.h
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00001 /********************************************************************** 00002 cistrans.h - Class for handling and storing cis/trans stereochemistry. 00003 00004 Copyright (C) 2009-2010 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_CISTRANS_H 00025 #define OB_CISTRANS_H 00026 00027 #include <openbabel/stereo/tetraplanar.h> 00028 #include <vector> 00029 00030 namespace OpenBabel { 00031 00034 00075 class OBAPI OBCisTransStereo : public OBTetraPlanarStereo 00076 { 00077 public: 00098 #ifndef SWIG 00099 struct OBAPI Config 00100 { 00105 Config() : begin(OBStereo::NoRef), end(OBStereo::NoRef), shape(OBStereo::ShapeU), 00106 specified(true) 00107 { } 00116 Config(unsigned long _begin, unsigned long _end, const OBStereo::Refs &_refs, 00117 OBStereo::Shape _shape = OBStereo::ShapeU) : begin(_begin), end(_end), 00118 refs(_refs), shape(_shape), specified(true) 00119 { } 00184 bool operator==(const Config &other) const; 00190 bool operator!=(const Config &other) const 00191 { 00192 return !(*this == other); 00193 } 00194 00199 unsigned long begin, end; //<! The double bond begin and end ids. 00200 OBStereo::Refs refs; 00201 OBStereo::Shape shape; 00202 bool specified; 00203 00204 00205 }; 00206 #endif 00207 00210 OBCisTransStereo(OBMol *mol); 00214 virtual ~OBCisTransStereo(); 00215 00218 00222 OBStereo::Type GetType() const { return OBStereo::CisTrans; } 00230 bool IsValid() const; 00231 00235 #ifndef SWIG 00236 void SetConfig(const Config &config); 00240 Config GetConfig(OBStereo::Shape shape = OBStereo::ShapeU) const; 00245 Config GetConfig(unsigned long start, 00246 OBStereo::Shape shape = OBStereo::ShapeU) const; 00247 #endif 00248 00254 bool operator==(const OBCisTransStereo &other) const; 00260 bool operator!=(const OBCisTransStereo &other) const 00261 { 00262 return !(*this == other); 00263 } 00265 00266 /* 00267 * Implement OBGenericData::Clone(). 00268 */ 00269 OBGenericData* Clone(OBBase *mol) const; 00270 00271 00273 00274 00301 bool IsOnSameAtom(unsigned long id1, unsigned long id2) const; 00305 bool IsTrans(unsigned long id1, unsigned long id2) const; 00309 bool IsCis(unsigned long id1, unsigned long id2) const; 00314 unsigned long GetTransRef(unsigned long id) const; 00319 unsigned long GetCisRef(unsigned long id) const; 00321 00322 private: 00323 Config m_cfg; 00324 // The following function sits behind GetCisRef and GetTransRef 00325 unsigned long GetCisOrTransRef(unsigned long id, bool getcisref) const; 00326 }; 00328 00329 } // namespace OpenBabel 00330 00331 #ifndef SWIG 00332 namespace std { 00333 00336 00353 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBCisTransStereo &ct); 00368 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBCisTransStereo::Config &cfg); 00369 00371 00372 } // namespace std 00373 #endif // Not SWIG 00374 00375 #endif 00376
