chain.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * libs/gcu/chain.h 
00006  *
00007  * Copyright (C) 2001-2007 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_CHAIN_H
00026 #define GCU_CHAIN_H
00027 
00028 #include "object.h"
00029 #include <map>
00030 
00031 namespace gcu {
00032 
00033 class Atom;
00034 class Bond;
00035 class Molecule;
00036 
00037 typedef struct
00038 {
00039         Bond *fwd, *rev;
00040 } ChainElt;
00041 
00042 class Chain: public Object
00043 {
00044 public:
00045         Chain (Bond* pBond, Atom* pAtom = NULL, TypeId Type = ChainType);
00046         Chain (Molecule* Molecule, Bond* pBond, TypeId Type = ChainType);
00047         Chain (Molecule* Molecule, Atom* pAtom, TypeId Type = ChainType);
00048         virtual ~Chain();
00049         
00050         void FindCycles (Atom* pAtom);
00051         bool FindCycle (Atom* pAtom, Bond* pBond);
00052         virtual void Erase (Atom* pAtom1, Atom* pAtom2);
00053         virtual void Insert (Atom* pAtom1, Atom* pAtom2, Chain& Chain);
00054         void Extract (Atom* pAtom1, Atom* pAtom2, Chain& Chain);
00055         void Reverse ();
00056         void AddBond (Atom* start, Atom* end);
00057         unsigned GetUnsaturations ();
00058         unsigned GetHeteroatoms ();
00059         bool Contains (Atom* pAtom);
00060         bool Contains (Bond* pBond);
00061         unsigned GetLength ();
00062         double GetMeanBondLength ();
00063         Atom* GetNextAtom (Atom* pAtom);
00064 
00065 protected:
00066         std::map<Atom*, ChainElt> m_Bonds;
00067         Molecule* m_Molecule;
00068         guint m_nMolIndex;
00069 };
00070 
00071 }       //      namespace gcu
00072 
00073 #endif // GCHEMPAINT_CHAIN_H

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