The Gnome Chemistry Utils 0.13.3
element.h
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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * element.h 
00006  *
00007  * Copyright (C) 2002-2011 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 <map>
00029 #include <string>
00030 #include <vector>
00031 #include "chemistry.h"
00032 #include "isotope.h"
00033 #include "value.h"
00034 
00039 #define GCU_ERROR (1 << (sizeof(int) - 1))
00040 
00046 namespace gcu
00047 {
00048 
00049 class EltTable;
00050 
00059 class Element
00060 {
00061 friend class EltTable;
00062 private:
00069         Element (int Z, const char* Symbol);
00073         virtual ~Element ();
00074 
00075 public:
00080         static const char* Symbol (int Z);
00088         static bool BestSide (int Z);
00093         static int Z (const char* symbol);
00098         static Element* GetElement (int Z);
00103         static Element* GetElement (const char* symbol);
00120         static bool GetRadius (GcuAtomicRadius* radius);
00136         static bool GetElectronegativity (GcuElectronegativity* en);
00144         static unsigned GetMaxBonds (int Z);
00148         static void LoadRadii ();
00152         static void LoadElectronicProps ();
00156         static void LoadIsotopes ();
00160         static void LoadBODR ();
00164         static void LoadAllData ();
00165 
00169         int GetZ () {return m_Z;}
00173         const char* GetSymbol () {return m_Symbol;}
00178         char GetDefaultValence () {return m_DefaultValence;}
00184         unsigned GetMaxBonds () {return m_MaxBonds;}
00190         bool GetBestSide () {return m_BestSide;}
00195         double* GetDefaultColor () {return m_DefaultColor;}
00199         const char* GetName () {return name.c_str();}
00204         const GcuAtomicRadius** GetRadii ();
00209         const GcuElectronegativity** GetElectronegativities ();
00213         unsigned GetValenceElectrons () {return m_nve;}
00218         unsigned GetTotalValenceElectrons () {return m_tve;}
00223         unsigned GetMaxValenceElectrons () {return m_maxve;}
00227         DimensionalValue const *GetWeight ();
00234         IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00240         std::string const& GetElectronicConfiguration () {return ElecConfig;}
00244         std::map<std::string, std::string> const& GetNames () {return names;}
00250         GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
00257         GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
00264         Value const *GetProperty (char const *property_name);
00271         std::string &GetStringProperty (char const *property_name);
00278         int GetIntegerProperty (char const *property_name);
00279 
00283         bool IsMetallic ();
00284 
00285 private:
00286         unsigned char m_Z, m_nve, m_tve, m_maxve;
00287         char m_Symbol[4];
00288         DimensionalValue const *m_AtomicWeight;
00289         char m_DefaultValence;
00290         unsigned char m_MaxBonds;
00291         bool m_BestSide, m_Metallic, m_MetallicCached;
00292         double m_DefaultColor[3];
00293         std::string name;
00294         std::vector<GcuAtomicRadius*> m_radii;
00295         std::vector<GcuElectronegativity*> m_en;
00296         std::vector<Isotope*> m_isotopes;
00297         std::vector<IsotopicPattern*> m_patterns;
00298         std::vector<GcuDimensionalValue> m_ei;
00299         std::vector<GcuDimensionalValue> m_ae;
00300         std::map<std::string, std::string> names;
00301         std::map<std::string, Value*> props;
00302         std::map<std::string, std::string> sprops;
00303         std::map<std::string, int> iprops;
00304         std::string ElecConfig;
00305 };
00306 
00307 } // namespace gcu
00308 
00309 #endif // GCU_ELEMENT_H