element.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2007 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 #include "value.h"
00035 
00036 #define GCU_ERROR (1 << (sizeof(int) - 1))
00037 
00038 using namespace std;
00039 
00043 namespace gcu
00044 {
00045 
00046 class EltTable;
00047 
00054 class Element
00055 {
00056 friend class EltTable;
00057 private:
00064         Element (int Z, const char* Symbol);
00065         virtual ~Element ();
00066 
00067 public:
00072         static const gchar* Symbol (gint Z);
00080         static bool BestSide (gint Z);
00085         static gint Z (const gchar* symbol);
00090         static Element* GetElement (gint Z);
00095         static Element* GetElement (const gchar* symbol);
00102         double  GetWeight (int Z, int &prec);
00119         static bool GetRadius (GcuAtomicRadius* radius);
00135         static bool GetElectronegativity (GcuElectronegativity* en);
00143         static unsigned GetMaxBonds (gint Z);
00147         static void LoadRadii ();
00151         static void LoadElectronicProps ();
00155         static void LoadIsotopes ();
00159         static void LoadBODR ();
00163         static void LoadAllData ();
00164 
00168         int GetZ () {return m_Z;}
00172         const char* GetSymbol () {return m_Symbol;}
00177         char GetDefaultValence () {return m_DefaultValence;}
00183         unsigned GetMaxBonds () {return m_MaxBonds;}
00189         bool GetBestSide () {return m_BestSide;}
00194         double* GetDefaultColor () {return m_DefaultColor;}
00198         const char* GetName () {return name.c_str();}
00203         const GcuAtomicRadius** GetRadii ();
00208         const GcuElectronegativity** GetElectronegativities ();
00212         unsigned GetValenceElectrons () {return m_nve;}
00217         unsigned GetTotalValenceElectrons () {return m_tve;}
00222         unsigned GetMaxValenceElectrons () {return m_maxve;}
00228         double GetWeight (int& prec) {prec = m_WeightPrec; return m_Weight;}
00235         IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00241         string const& GetElectronicConfiguration () {return ElecConfig;}
00245         map<string, string> const& GetNames () {return names;}
00251         GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
00258         GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
00265         Value *const GetProperty (char const *property_name) {return props[property_name];}
00272         string &GetStringProperty (char const *property_name) {return sprops[property_name];}
00279         int GetIntegerProperty (char const *property_name);
00280 
00281 private:
00282         unsigned char m_Z, m_nve, m_tve, m_maxve;
00283         char m_Symbol[4];
00284         double m_Weight;
00285         int m_WeightPrec;
00286         char m_DefaultValence;
00287         unsigned char m_MaxBonds;
00288         bool m_BestSide;
00289         double m_DefaultColor[3];
00290         string name;
00291         vector<GcuAtomicRadius*> m_radii;
00292         vector<GcuElectronegativity*> m_en;
00293         vector<Isotope*> m_isotopes;
00294         vector<IsotopicPattern*> m_patterns;
00295         vector<GcuDimensionalValue> m_ei;
00296         vector<GcuDimensionalValue> m_ae;
00297         map<string, string> names;
00298         map<string, Value*> props;
00299         map<string, string> sprops;
00300         map<string, int> iprops;
00301         string ElecConfig;
00302 };
00303 
00304 } // namespace gcu
00305 
00306 #endif // GCU_ELEMENT_H

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