# gcu/bond.h

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    00001 // -*- C++ -*-
    00002
    00003 /*
    00004  * Gnome Chemistry Utils
    00005  * bond.h
    00006  *
    00007  * Copyright (C) 2002-2008 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_BOND_H
    00026 #define GCU_BOND_H
    00027
    00028 #include <list>
    00029 #include "object.h"
    00030
    00032 namespace gcu
    00033 {
    00034
    00035 class Atom;
    00036 class Cycle;
    00037
    00042 class Bond: public Object
    00043 {
    00044 public:
    00048         Bond ();
    00057         Bond (Atom* first, Atom* last, unsigned char order);
    00061         virtual ~Bond ();
    00062
    00068         virtual Atom* GetAtom (int which) const; //0 = first, 1 = last, others reserved (for multicentered bonds?)
    00075         virtual Atom* GetAtom (Atom* pAtom, int which = 0) const;       //"which" is just a place holder for multicenter bonds; returns an atom different from pAtom
    00076                                                                                                                         //i.e. the other end of the bond
    00080         unsigned char GetOrder () const;
    00086         void SetOrder (unsigned char Order);
    00091         virtual xmlNodePtr Save (xmlDocPtr xml) const;
    00097         virtual bool Load (xmlNodePtr node);
    00103         virtual void IncOrder (int n = 1);
    00110         virtual bool LoadNode (xmlNodePtr node);
    00118         virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node) const;
    00126         virtual void Move (double x, double y, double z = 0.);
    00134         virtual void Transform2D (Matrix2D& m, double x, double y);
    00135
    00143         bool SetProperty (unsigned property, char const *value);
    00144
    00148         virtual void AddCycle (Cycle* pCycle);
    00149
    00153         virtual void RemoveCycle (Cycle* pCycle);
    00154
    00158         virtual void RemoveAllCycles ();
    00159
    00163         unsigned IsCyclic () {return m_Cycles.size ();}
    00164
    00172         Cycle* GetFirstCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);
    00173
    00181         Cycle* GetNextCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);
    00182
    00188         bool IsInCycle (Cycle* pCycle);
    00189
    00193         double Get2DLength ();
    00194
    00200         double GetAngle2DRad (Atom* pAtom);
    00201
    00209         bool ReplaceAtom (Atom* oldAtom, Atom* newAtom);
    00210
    00211 protected:
    00215         unsigned char m_order;
    00219         Atom *m_Begin;
    00223         Atom *m_End;// only 2 centered bonds, other bonds should be covered by derived classes
    00224
    00228         std::list<Cycle*> m_Cycles;
    00229 };
    00230
    00231 } // namespace gcu
    00232
    00233 #endif // GCU_BOND_H