00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * libs/gcu/molecule.h 00006 * 00007 * Copyright (C) 2001-2008 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_MOLECULE_H 00026 #define GCU_MOLECULE_H 00027 00028 #include "object.h" 00029 00031 namespace gcu { 00032 00033 class Atom; 00034 class Bond; 00035 class Chain; 00036 class Cycle; 00037 class Formula; 00038 00042 class Molecule: public Object 00043 { 00044 public: 00051 Molecule (TypeId Type = MoleculeType); 00058 Molecule (Atom* pAtom); 00062 virtual ~Molecule (); 00063 00069 void AddChild (Object* object); 00075 virtual void AddAtom (Atom* pAtom); 00081 virtual void AddBond (Bond* pBond); 00087 virtual void Remove (gcu::Object* pObject); 00093 void UpdateCycles (Bond* pBond); 00097 void UpdateCycles (); 00103 bool operator== (Molecule const& molecule) const; 00107 virtual unsigned GetAtomsNumber () const {return m_Atoms.size ();} 00118 static Molecule *MoleculeFromFormula (Document *Doc, Formula const &formula, bool add_pseudo = true); 00119 00120 protected: 00124 std::list<Cycle*> m_Cycles; 00128 std::list<Chain*> m_Chains; 00132 std::list<Atom*> m_Atoms; 00136 std::list<Bond*> m_Bonds; 00137 }; 00138 00139 } // namespace gcu 00140 00141 #endif // GCU_MOLECULE_H