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element.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2004
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 License
00022  * along with this program; if not, write to the Free Software
00023  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
00024  * 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 
00041 namespace gcu
00042 {
00043 
00044 class EltTable;
00045 
00052 class Element
00053 {
00054 friend class EltTable;
00055 private:
00062         Element (int Z, const char* Symbol);
00063         virtual ~Element ();
00064 
00065 public:
00070         static const gchar* Symbol (gint Z);
00078         static bool BestSide (gint Z);
00083         static gint Z (const gchar* symbol);
00088         static Element* GetElement (gint Z);
00093         static Element* GetElement (const gchar* symbol);
00110         static bool GetRadius (GcuAtomicRadius* radius);
00123         static bool GetElectronegativity (GcuElectronegativity* en);
00131         static unsigned GetMaxBonds (gint Z);
00132 
00136         int GetZ () {return m_Z;}
00140         const char* GetSymbol () {return m_Symbol;}
00145         char GetDefaultValence () {return m_DefaultValence;}
00151         unsigned GetMaxBonds () {return m_MaxBonds;}
00157         bool GetBestSide () {return m_BestSide;}
00162         double* GetDefaultColor () {return m_DefaultColor;}
00166         const char* GetName () {return name.c_str();}
00171         const GcuAtomicRadius** GetRadii ();
00176         const GcuElectronegativity** GetElectronegativities ();
00180         unsigned GetValenceElectrons () {return m_nve;}
00185         unsigned GetTotalValenceElectrons () {return m_tve;}
00190         unsigned GetMaxValenceElectrons () {return m_maxve;}
00191         
00192 private:
00193         unsigned char m_Z, m_nve, m_tve, m_maxve;
00194         char m_Symbol[4];
00195         char m_DefaultValence;
00196         unsigned char m_MaxBonds;
00197         bool m_BestSide;
00198         double m_DefaultColor[3];
00199         string name;
00200         vector<GcuAtomicRadius*> m_radii;
00201         vector<GcuElectronegativity*> m_en;
00202 };
00203 
00204 } // namespace gcu
00205 
00206 #endif // GCU_ELEMENT_H

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