The Gnome Chemistry Utils 0.13.3
gcu/bond.h
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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * bond.h 
00006  *
00007  * Copyright (C) 2002-2011 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
00077         virtual Atom const * GetAtom (Atom const * pAtom, int which = 0) const;
00081         unsigned char GetOrder () const;
00087         void SetOrder (unsigned char Order);
00092         virtual xmlNodePtr Save (xmlDocPtr xml) const;
00098         virtual bool Load (xmlNodePtr node);
00104         virtual void IncOrder (int n = 1);
00111         virtual bool LoadNode (xmlNodePtr node);
00119         virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node) const;
00127         virtual void Move (double x, double y, double z = 0.);
00135         virtual void Transform2D (Matrix2D& m, double x, double y);
00136 
00144         bool SetProperty (unsigned property, char const *value);
00145 
00152         std::string GetProperty (unsigned property) const;
00153 
00157         virtual void AddCycle (Cycle* pCycle);
00158 
00162         virtual void RemoveCycle (Cycle* pCycle);
00163 
00167         virtual void RemoveAllCycles ();
00168 
00172         unsigned IsCyclic () {return m_Cycles.size ();}
00173 
00181         Cycle* GetFirstCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);
00182 
00190         Cycle* GetNextCycle (std::list<Cycle*>::iterator& i, Cycle * pCycle);
00191 
00197         bool IsInCycle (Cycle* pCycle);
00198 
00202         double Get2DLength ();
00203 
00209         double GetAngle2DRad (Atom* pAtom);
00210 
00218         bool ReplaceAtom (Atom* oldAtom, Atom* newAtom);
00219 
00223         void OnLoaded ();
00224 
00228         std::string Name ();
00229 
00230 protected:
00234         unsigned char m_order;
00238         Atom *m_Begin;
00242         Atom *m_End;// only 2 centered bonds, other bonds should be covered by derived classes
00243 
00247         std::list<Cycle*> m_Cycles;
00248 };
00249 
00250 } // namespace gcu
00251 
00252 #endif // GCU_BOND_H