# chain.h

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    00001 // -*- C++ -*-
    00002
    00003 /*
    00004  * Gnome Chemistry Utils
    00005  * libs/gcu/chain.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_CHAIN_H
    00026 #define GCU_CHAIN_H
    00027
    00028 #include "object.h"
    00029 #include <map>
    00030
    00032 namespace gcu {
    00033
    00034 class Atom;
    00035 class Bond;
    00036 class Molecule;
    00037
    00043 typedef struct
    00044 {
    00048         Bond *fwd;
    00052         Bond *rev;
    00053 } ChainElt;
    00054
    00059 class Chain: public Object
    00060 {
    00061 public:
    00072         Chain (Bond* pBond, Atom* pAtom = NULL, TypeId Type = ChainType);
    00081         Chain (Molecule* molecule, Bond* pBond, TypeId Type = ChainType);
    00090         Chain (Molecule* molecule, Atom* pAtom, TypeId Type = ChainType);
    00094         virtual ~Chain();
    00095
    00102         void FindCycles (Atom* pAtom);
    00112         bool FindCycle (Atom* pAtom, Bond* pBond);
    00119         virtual void Erase (Atom* pAtom1, Atom* pAtom2);
    00127         virtual void Insert (Atom* pAtom1, Atom* pAtom2, Chain& chain);
    00135         void Extract (Atom* pAtom1, Atom* pAtom2, Chain& chain);
    00139         void Reverse ();
    00146         void AddBond (Atom* start, Atom* end);
    00150         unsigned GetUnsaturations ();
    00154         unsigned GetHeteroatoms ();
    00160         bool Contains (Atom* pAtom);
    00166         bool Contains (Bond* pBond);
    00170         unsigned GetLength ();
    00174         double GetMeanBondLength ();
    00179         Atom* GetNextAtom (Atom* pAtom);
    00180
    00181 protected:
    00185         std::map<Atom*, ChainElt> m_Bonds;
    00189         Molecule* m_Molecule;
    00190 };
    00191
    00192 }       //      namespace gcu
    00193
    00194 #endif // GCHEMPAINT_CHAIN_H