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

element.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2005
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@normalesup.org>
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_ELEMENT_H
00028 #define GCU_ELEMENT_H
00029 
00030 #include <glib.h>
00031 #include <string>
00032 #include <vector>
00033 #include "chemistry.h"
00034 
00035 using namespace std;
00036 
00037 class EltTable;
00038 
00042 namespace gcu
00043 {
00044 
00051 class Element
00052 {
00053 friend class EltTable;
00054 private:
00061         Element (int Z, const char* Symbol);
00062         virtual ~Element ();
00063 
00064 public:
00069         static const gchar* Symbol (gint Z);
00077         static bool BestSide (gint Z);
00082         static gint Z (const gchar* symbol);
00087         static Element* GetElement (gint Z);
00092         static Element* GetElement (const gchar* symbol);
00099         double  GetWeight (int Z, int &prec);
00116         static bool GetRadius (GcuAtomicRadius* radius);
00129         static bool GetElectronegativity (GcuElectronegativity* en);
00137         static unsigned GetMaxBonds (gint Z);
00141         static void LoadRadii ();
00145         static void LoadElectronicProps ();
00149         static void LoadIsotopes ();
00153         static void LoadAllData ();
00154 
00158         int GetZ () {return m_Z;}
00162         const char* GetSymbol () {return m_Symbol;}
00167         char GetDefaultValence () {return m_DefaultValence;}
00173         unsigned GetMaxBonds () {return m_MaxBonds;}
00179         bool GetBestSide () {return m_BestSide;}
00184         double* GetDefaultColor () {return m_DefaultColor;}
00188         const char* GetName () {return name.c_str();}
00193         const GcuAtomicRadius** GetRadii ();
00198         const GcuElectronegativity** GetElectronegativities ();
00202         unsigned GetValenceElectrons () {return m_nve;}
00207         unsigned GetTotalValenceElectrons () {return m_tve;}
00212         unsigned GetMaxValenceElectrons () {return m_maxve;}
00218         double GetWeight (int& prec) {prec = m_WeightPrec; return m_Weight;}
00219         
00220 private:
00221         unsigned char m_Z, m_nve, m_tve, m_maxve;
00222         char m_Symbol[4];
00223         double m_Weight;
00224         int m_WeightPrec;
00225         char m_DefaultValence;
00226         unsigned char m_MaxBonds;
00227         bool m_BestSide;
00228         double m_DefaultColor[3];
00229         string name;
00230         vector<GcuAtomicRadius*> m_radii;
00231         vector<GcuElectronegativity*> m_en;
00232 };
00233 
00234 } // namespace gcu
00235 
00236 #endif // GCU_ELEMENT_H

Generated on Mon Jun 27 16:44:12 2005 for The Gnome Chemistry Utils by  doxygen 1.4.1