squareplanar.h
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00001 /********************************************************************** 00002 squareplanar.h - Class for handling and storing squareplanar 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_SQUAREPLANAR_H 00025 #define OB_SQUAREPLANAR_H 00026 00027 #include <openbabel/stereo/tetraplanar.h> 00028 #include <vector> 00029 00030 namespace OpenBabel { 00031 00034 00048 class OBAPI OBSquarePlanarStereo : public OBTetraPlanarStereo 00049 { 00050 public: 00070 #ifndef SWIG 00071 struct OBAPI Config 00072 { 00077 Config() : center(OBStereo::NoRef), shape(OBStereo::ShapeU), 00078 specified(true) 00079 { } 00087 Config(unsigned long _center, const OBStereo::Refs &_refs, 00088 OBStereo::Shape _shape = OBStereo::ShapeU) : center(_center), 00089 refs(_refs), shape(_shape), specified(true) 00090 { } 00155 bool operator==(const Config &other) const; 00161 bool operator!=(const Config &other) const 00162 { 00163 return !(*this == other); 00164 } 00165 00170 unsigned long center; //<! The central atom id. 00171 OBStereo::Refs refs; 00172 OBStereo::Shape shape; 00173 bool specified; 00174 00175 00176 }; 00177 #endif 00178 00181 OBSquarePlanarStereo(OBMol *mol); 00185 virtual ~OBSquarePlanarStereo(); 00186 00189 00193 OBStereo::Type GetType() const { return OBStereo::SquarePlanar; } 00198 bool IsValid() const; 00199 00203 #ifndef SWIG 00204 void SetConfig(const Config &config); 00208 Config GetConfig(OBStereo::Shape shape = OBStereo::ShapeU) const; 00213 Config GetConfig(unsigned long start, 00214 OBStereo::Shape shape = OBStereo::ShapeU) const; 00215 #endif 00216 00222 bool operator==(const OBSquarePlanarStereo &other) const; 00228 bool operator!=(const OBSquarePlanarStereo &other) const 00229 { 00230 return !(*this == other); 00231 } 00233 00234 /* 00235 * Implement OBGenericData::Clone(). 00236 */ 00237 OBGenericData* Clone(OBBase *mol) const; 00238 00240 00241 00244 bool IsTrans(unsigned long id1, unsigned long id2) const; 00248 bool IsCis(unsigned long id1, unsigned long id2) const; 00253 unsigned long GetTransRef(unsigned long id) const; 00257 std::vector<unsigned long> GetCisRefs(unsigned long id) const; 00259 00260 private: 00261 Config m_cfg; 00262 // The following function sits behind GetCisRef and GetTransRef 00263 unsigned long GetCisOrTransRef(unsigned long id, bool getcisref) const; 00264 }; 00266 // end addtogroup doxygen 00267 00268 } // namespace OpenBabel 00269 00270 #ifndef SWIG 00271 namespace std { 00272 00275 00291 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBSquarePlanarStereo &ct); 00305 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBSquarePlanarStereo::Config &cfg); 00306 00308 00309 } // namespace std 00310 #endif // Not SWIG 00311 00312 #endif 00313
