cycle.h

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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

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