Main Page | Namespace List | Class Hierarchy | Alphabetical List | Compound List | File List | Namespace Members | Compound Members | File Members

atom.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * chemistry/atom.h 
00006  *
00007  * Copyright (C) 2002-2003
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@ac-dijon.fr>
00010  *
00011  * This library is free software; you can redistribute it and/or
00012  * modify it under the terms of the GNU Lesser General Public
00013  * License as published by the Free Software Foundation; either
00014  * version 2.1 of the License, or (at your option) any later version.
00015  *
00016  * This library is distributed in the hope that it will be useful,
00017  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00018  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00019  * Lesser General Public License for more details.
00020  *
00021  * You should have received a copy of the GNU Lesser General Public
00022  * License along with this library; if not, write to the 
00023  * Free Software Foundation, Inc., 59 Temple Place - Suite 330,
00024  * Boston, MA  02111-1307, USA.
00025  */
00026 
00027 #ifndef GCU_ATOM_H
00028 #define GCU_ATOM_H
00029 
00030 #include <map>
00031 #include <glib.h>
00032 #include "object.h"
00033 
00034 using namespace std;
00035 
00036 namespace gcu
00037 {
00038         
00039 class Bond;
00044 class Atom: public Object
00045 {
00046 public:
00050         Atom();
00059         Atom(int Z, double x, double y, double z = 0.);
00065         Atom(Atom& a);
00071         Atom& operator=(Atom& a);
00075         virtual ~Atom();
00076 
00077 public :
00082         double Distance(Atom* pAtom);
00088         void zoom(double ZoomFactor);
00097         virtual bool GetCoords(double *x, double *y, double *z = NULL);
00105         void SetCoords(double x, double y, double z = 0) {m_x = x; m_y = y; m_z = z;}
00109         int GetZ() {return m_Z;}
00116         virtual void SetZ(int Z);
00122         void SetCharge(char Charge) {m_Charge = Charge;}
00126         char GetCharge() {return m_Charge;}
00130         const gchar* GetSymbol();
00136         virtual void AddBond(Bond* pBond);
00142         virtual void RemoveBond(Bond* pBond);
00146         double x() {return m_x;}
00150         double y() {return m_y;}
00154         double z() {return m_z;}
00161         Bond* GetFirstBond(map<Atom*, Bond*>::iterator& i);
00168         Bond* GetNextBond(map<Atom*, Bond*>::iterator& i);
00173         Bond* GetBond(Atom* pAtom);
00177         int GetBondsNumber() {return m_Bonds.size();}
00182         virtual xmlNodePtr Save(xmlDocPtr xml);
00188         virtual bool Load(xmlNodePtr node);
00195         virtual bool LoadNode(xmlNodePtr node);
00203         virtual bool SaveNode(xmlDocPtr xml, xmlNodePtr node);
00211         virtual void Move(double x, double y, double z = 0.);
00212 
00213 protected:
00217         int m_Z;
00221         double m_x;
00225         double m_y;
00229         double m_z;
00233         char m_Charge;
00237         map<Atom*, Bond*> m_Bonds;
00238 };
00239 
00240 } //namespace gcu
00241 #endif // GCU_ATOM_H

Generated on Sun Feb 8 10:31:57 2004 for The Gnome Chemistry Utils by doxygen 1.3.3