chain.h

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

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