00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * libs/gcu/cycle.h 00006 * 00007 * Copyright (C) 2001-2010 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_CYCLE_H 00026 #define GCU_CYCLE_H 00027 #include "chain.h" 00028 00030 namespace gcu { 00031 00036 class Cycle: public Chain 00037 { 00038 public: 00044 Cycle (Molecule* molecule); 00048 virtual ~Cycle (); 00049 00053 void Simplify (); //Reduce size of fused cycles 00061 virtual void Erase (Atom* pAtom1, Atom* pAtom2); 00070 virtual void Insert (Atom* pAtom1, Atom* pAtom2, Chain& chain); 00079 bool IsBetterForBonds (Cycle* pCycle); 00087 void GetAngles2D (Bond *pBond, double* a1, double* a2); 00091 int GetFusedBonds (); 00095 std::string Name (); 00096 }; 00097 00098 } // namespace gcu 00099 00100 #endif // GCU_CYCLE_H