element.h

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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2010 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 
00040 #define GCU_ERROR (1 << (sizeof(int) - 1))
00041 
00047 namespace gcu
00048 {
00049 
00050 class EltTable;
00051 
00060 class Element
00061 {
00062 friend class EltTable;
00063 private:
00070         Element (int Z, const char* Symbol);
00074         virtual ~Element ();
00075 
00076 public:
00081         static const gchar* Symbol (gint Z);
00089         static bool BestSide (gint Z);
00094         static gint Z (const gchar* symbol);
00099         static Element* GetElement (gint Z);
00104         static Element* GetElement (const gchar* symbol);
00121         static bool GetRadius (GcuAtomicRadius* radius);
00137         static bool GetElectronegativity (GcuElectronegativity* en);
00145         static unsigned GetMaxBonds (gint Z);
00149         static void LoadRadii ();
00153         static void LoadElectronicProps ();
00157         static void LoadIsotopes ();
00161         static void LoadBODR ();
00165         static void LoadAllData ();
00166 
00170         int GetZ () {return m_Z;}
00174         const char* GetSymbol () {return m_Symbol;}
00179         char GetDefaultValence () {return m_DefaultValence;}
00185         unsigned GetMaxBonds () {return m_MaxBonds;}
00191         bool GetBestSide () {return m_BestSide;}
00196         double* GetDefaultColor () {return m_DefaultColor;}
00200         const char* GetName () {return name.c_str();}
00205         const GcuAtomicRadius** GetRadii ();
00210         const GcuElectronegativity** GetElectronegativities ();
00214         unsigned GetValenceElectrons () {return m_nve;}
00219         unsigned GetTotalValenceElectrons () {return m_tve;}
00224         unsigned GetMaxValenceElectrons () {return m_maxve;}
00228         DimensionalValue const *GetWeight ();
00235         IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00241         std::string const& GetElectronicConfiguration () {return ElecConfig;}
00245         std::map<std::string, std::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);
00272         std::string &GetStringProperty (char const *property_name);
00279         int GetIntegerProperty (char const *property_name);
00280 
00284         bool IsMetallic ();
00285 
00286 private:
00287         unsigned char m_Z, m_nve, m_tve, m_maxve;
00288         char m_Symbol[4];
00289         DimensionalValue const *m_AtomicWeight;
00290         char m_DefaultValence;
00291         unsigned char m_MaxBonds;
00292         bool m_BestSide, m_Metallic, m_MetallicCached;
00293         double m_DefaultColor[3];
00294         std::string name;
00295         std::vector<GcuAtomicRadius*> m_radii;
00296         std::vector<GcuElectronegativity*> m_en;
00297         std::vector<Isotope*> m_isotopes;
00298         std::vector<IsotopicPattern*> m_patterns;
00299         std::vector<GcuDimensionalValue> m_ei;
00300         std::vector<GcuDimensionalValue> m_ae;
00301         std::map<std::string, std::string> names;
00302         std::map<std::string, Value*> props;
00303         std::map<std::string, std::string> sprops;
00304         std::map<std::string, int> iprops;
00305         std::string ElecConfig;
00306 };
00307 
00308 } // namespace gcu
00309 
00310 #endif // GCU_ELEMENT_H

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