The Gnome Chemistry Utils 0.12.10
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00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * residue.h 00006 * 00007 * Copyright (C) 2007-2008 Jean Bréfort <jean.brefort@normalesup.org> 00008 * 00009 * This program is free software; you can redistribute it and/or 00010 * modify it under the terms of the GNU General Public License as 00011 * published by the Free Software Foundation; either version 2 of the 00012 * License, or (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 St, Fifth Floor, Boston, MA 02110-1301 00022 * USA 00023 */ 00024 00025 #ifndef GCU_RESIDUE_H 00026 #define GCU_RESIDUE_H 00027 00028 #include "macros.h" 00029 #include <libxml/parser.h> 00030 #include <map> 00031 #include <set> 00032 #include <string> 00033 00035 namespace gcu { 00036 00037 class Residue; 00038 class Molecule; 00039 class Document; 00040 00044 typedef struct { 00050 Residue *res; 00054 bool ambiguous; 00055 } SymbolResidue; 00056 00057 typedef std::map<std::string, SymbolResidue>::iterator ResidueIterator; 00058 00066 class Residue 00067 { 00068 public: 00072 Residue (); 00079 Residue (char const *name, Document *doc = NULL); 00083 virtual ~Residue (); 00084 00098 std::map<int,int> const &GetRawFormula () const {return m_Raw;} 00105 std::map<std::string, bool> const &GetSymbols () const {return m_Symbols;} 00110 std::map<std::string, std::string> const &GetNames () const {return m_Names;} 00114 void SetName (char const *name); 00120 void AddSymbol (char const *symbol); 00126 void RemoveSymbol (char const *symbol); 00132 virtual void Load (xmlNodePtr node); 00140 static Residue const *GetResidue (char const *symbol, bool *ambiguous = NULL); 00146 static Residue const *GetResiduebyName (char const *name); 00155 static std::string const *GetFirstResidueSymbol (ResidueIterator &i); 00165 static std::string const *GetNextResidueSymbol (ResidueIterator &i); 00170 virtual bool operator== (G_GNUC_UNUSED Molecule const &mol) const {return false;} 00171 00172 public: 00177 static unsigned MaxSymbolLength; 00178 00179 private: 00180 std::map<int,int> m_Raw; 00181 std::map<std::string, bool> m_Symbols; // boolean is true if the symbol is ambiguous 00182 std::map<std::string, std::string> m_Names; 00183 00187 GCU_RO_PROP (char const *, Name) 00202 GCU_PROP (bool, Generic) 00207 GCU_PROT_POINTER_PROP (Document, Document); 00212 GCU_PROT_POINTER_PROP (Molecule, Molecule); 00217 GCU_RO_PROP (Document *, Owner) 00218 }; 00219 00220 } // namespace gcu 00221 00222 #endif // GCU_RESIDUE_H