gcu/bond.h

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// -*- C++ -*-

/*
 * Gnome Chemistry Utils
 * bond.h
 *
 * Copyright (C) 2002-2011 Jean Bréfort <jean.brefort@normalesup.org>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
 * USA
 */

#ifndef GCU_BOND_H
#define GCU_BOND_H

#include <list>
#include "object.h"

namespace gcu
{

class Atom;
class Cycle;

class Bond: public Object
{
public:
        Bond ();
        Bond (Atom* first, Atom* last, unsigned char order);
        virtual ~Bond ();

        virtual Atom* GetAtom (int which) const; //0 = first, 1 = last, others reserved (for multicentered bonds?)

        virtual Atom* GetAtom (Atom* pAtom, int which = 0) const;       //"which" is just a place holder for multicenter bonds; returns an atom different from pAtom
                                                                                                                        //i.e. the other end of the bond

        virtual Atom const * GetAtom (Atom const * pAtom, int which = 0) const;
        unsigned char GetOrder () const;
        void SetOrder (unsigned char Order);
        virtual xmlNodePtr Save (xmlDocPtr xml) const;
        virtual bool Load (xmlNodePtr node);
        virtual void IncOrder (int n = 1);
        virtual bool LoadNode (xmlNodePtr node);
        virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node) const;
        virtual void Move (double x, double y, double z = 0.);
        virtual void Transform2D (Matrix2D& m, double x, double y);

        bool SetProperty (unsigned property, char const *value);

        std::string GetProperty (unsigned property) const;

        virtual void AddCycle (Cycle* pCycle);

        virtual void RemoveCycle (Cycle* pCycle);

        virtual void RemoveAllCycles ();

        unsigned IsCyclic () {return m_Cycles.size ();}

        Cycle* GetFirstCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);

        Cycle* GetNextCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);

        bool IsInCycle (Cycle* pCycle);

        double Get2DLength ();

        double GetAngle2DRad (Atom* pAtom);

        bool ReplaceAtom (Atom* oldAtom, Atom* newAtom);

        void OnLoaded ();

        std::string Name ();

protected:
        unsigned char m_order;
        Atom *m_Begin;
        Atom *m_End;// only 2 centered bonds, other bonds should be covered by derived classes

        std::list<Cycle*> m_Cycles;
};

} // namespace gcu

#endif // GCU_BOND_H