atom.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * atom.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_ATOM_H
00026 #define GCU_ATOM_H
00027 
00028 #include <map>
00029 #include <glib.h>
00030 #include "object.h"
00031 
00032 using namespace std;
00033 
00034 namespace gcu
00035 {
00036         
00037 class Bond;
00042 class Atom: public Object
00043 {
00044 public:
00048         Atom ();
00057         Atom (int Z, double x, double y, double z = 0.);
00063         Atom (Atom& a);
00069         Atom& operator= (Atom& a);
00073         virtual ~Atom ();
00074 
00075 public :
00080         double Distance (Atom* pAtom);
00086         void zoom (double ZoomFactor);
00095         virtual bool GetCoords (double *x, double *y, double *z = NULL);
00103         void SetCoords (double x, double y, double z = 0) {m_x = x; m_y = y; m_z = z;}
00107         int GetZ () {return m_Z;}
00114         virtual void SetZ (int Z);
00120         void SetCharge (char Charge) {m_Charge = Charge;}
00124         char GetCharge () {return m_Charge;}
00128         const gchar* GetSymbol ();
00134         virtual void AddBond (Bond* pBond);
00140         virtual void RemoveBond (Bond* pBond);
00144         double x () {return m_x;}
00148         double y () {return m_y;}
00152         double z () {return m_z;}
00159         Bond* GetFirstBond (map<Atom*, Bond*>::iterator& i);
00166         Bond* GetNextBond (map<Atom*, Bond*>::iterator& i);
00171         Bond* GetBond (Atom* pAtom);
00175         int GetBondsNumber () {return m_Bonds.size();}
00180         virtual xmlNodePtr Save (xmlDocPtr xml);
00186         virtual bool Load (xmlNodePtr node);
00193         virtual bool LoadNode (xmlNodePtr node);
00201         virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00209         virtual void Move (double x, double y, double z = 0.);
00217         virtual void Transform2D (Matrix2D& m, double x, double y);
00218 
00219 protected:
00223         int m_Z;
00227         double m_x;
00231         double m_y;
00235         double m_z;
00239         char m_Charge;
00243         map<Atom*, Bond*> m_Bonds;
00244 };
00245 
00246 } //namespace gcu
00247 #endif // GCU_ATOM_H

Generated on Tue Aug 15 10:47:35 2006 for The Gnome Chemistry Utils by  doxygen 1.4.7