The Gnome Chemistry Utils: bond.h Source File

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# bond.h

    00001 // -*- C++ -*-
    00002
    00003 /*
    00004  * Gnome Chemistry Utils
    00005  * bond.h
    00006  *
    00007  * Copyright (C) 2002-2004 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
    00031 using namespace std;
    00032
    00033 namespace gcu
    00034 {
    00035
    00036 class Atom;
    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); //0 = first, 1 = last, others reserved (for multicentered bonds?)
    00075         virtual Atom* GetAtom (Atom* pAtom, int which = 0);     //"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 ();
    00086         void SetOrder (unsigned char Order);
    00091         virtual xmlNodePtr Save (xmlDocPtr xml);
    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);
    00126         virtual void Move (double x, double y, double z = 0.);
    00134         virtual void Transform2D (Matrix2D& m, double x, double y);
    00135
    00136 protected:
    00140         unsigned char m_order;
    00144         Atom *m_Begin;
    00148         Atom *m_End;// only 2 centered bonds, other bonds should be covered by derived classes
    00149 };
    00150
    00151 } // namespace gcu
    00152
    00153 #endif // GCU_BOND_H