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element.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2006 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_ELEMENT_H
00026 #define GCU_ELEMENT_H
00027 
00028 #include <glib.h>
00029 #include <map>
00030 #include <string>
00031 #include <vector>
00032 #include "chemistry.h"
00033 #include "isotope.h"
00034 
00035 using namespace std;
00036 
00040 namespace gcu
00041 {
00042 
00043 class EltTable;
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);
00132         static bool GetElectronegativity (GcuElectronegativity* en);
00140         static unsigned GetMaxBonds (gint Z);
00144         static void LoadRadii ();
00148         static void LoadElectronicProps ();
00152         static void LoadIsotopes ();
00156         static void LoadAllData ();
00157 
00161         int GetZ () {return m_Z;}
00165         const char* GetSymbol () {return m_Symbol;}
00170         char GetDefaultValence () {return m_DefaultValence;}
00176         unsigned GetMaxBonds () {return m_MaxBonds;}
00182         bool GetBestSide () {return m_BestSide;}
00187         double* GetDefaultColor () {return m_DefaultColor;}
00191         const char* GetName () {return name.c_str();}
00196         const GcuAtomicRadius** GetRadii ();
00201         const GcuElectronegativity** GetElectronegativities ();
00205         unsigned GetValenceElectrons () {return m_nve;}
00210         unsigned GetTotalValenceElectrons () {return m_tve;}
00215         unsigned GetMaxValenceElectrons () {return m_maxve;}
00221         double GetWeight (int& prec) {prec = m_WeightPrec; return m_Weight;}
00228         IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00234         string const& GetElectronicConfiguration () {return ElecConfig;}
00238         map<string, string> const& GetNames () {return names;}
00244         GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
00251         GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
00252 
00253 private:
00254         unsigned char m_Z, m_nve, m_tve, m_maxve;
00255         char m_Symbol[4];
00256         double m_Weight;
00257         int m_WeightPrec;
00258         char m_DefaultValence;
00259         unsigned char m_MaxBonds;
00260         bool m_BestSide;
00261         double m_DefaultColor[3];
00262         string name;
00263         vector<GcuAtomicRadius*> m_radii;
00264         vector<GcuElectronegativity*> m_en;
00265         vector<Isotope*> m_isotopes;
00266         vector<IsotopicPattern*> m_patterns;
00267         vector<GcuDimensionalValue> m_ei;
00268         vector<GcuDimensionalValue> m_ae;
00269         map<string, string> names;
00270         string ElecConfig;
00271 };
00272 
00273 } // namespace gcu
00274 
00275 #endif // GCU_ELEMENT_H

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