element.h
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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
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);
00126 static bool GetElectronegativity (GcuElectronegativity* en);
00134 static unsigned GetMaxBonds (gint Z);
00138 static void LoadRadii ();
00142 static void LoadElectronicProps ();
00146 static void LoadIsotopes ();
00150 static void LoadBODR ();
00154 static void LoadAllData ();
00155
00159 int GetZ () {return m_Z;}
00163 const char* GetSymbol () {return m_Symbol;}
00168 char GetDefaultValence () {return m_DefaultValence;}
00174 unsigned GetMaxBonds () {return m_MaxBonds;}
00180 bool GetBestSide () {return m_BestSide;}
00185 double* GetDefaultColor () {return m_DefaultColor;}
00189 const char* GetName () {return name.c_str();}
00194 const GcuAtomicRadius** GetRadii ();
00199 const GcuElectronegativity** GetElectronegativities ();
00203 unsigned GetValenceElectrons () {return m_nve;}
00208 unsigned GetTotalValenceElectrons () {return m_tve;}
00213 unsigned GetMaxValenceElectrons () {return m_maxve;}
00217 DimensionalValue const *GetWeight ();
00224 IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00230 std::string const& GetElectronicConfiguration () {return ElecConfig;}
00234 std::map<std::string, std::string> const& GetNames () {return names;}
00240 GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
00247 GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
00254 Value const *GetProperty (char const *property_name);
00261 std::string &GetStringProperty (char const *property_name);
00268 int GetIntegerProperty (char const *property_name);
00269
00273 bool IsMetallic ();
00274
00275 private:
00276 unsigned char m_Z, m_nve, m_tve, m_maxve;
00277 char m_Symbol[4];
00278 DimensionalValue const *m_AtomicWeight;
00279 char m_DefaultValence;
00280 unsigned char m_MaxBonds;
00281 bool m_BestSide, m_Metallic, m_MetallicCached;
00282 double m_DefaultColor[3];
00283 std::string name;
00284 std::vector<GcuAtomicRadius*> m_radii;
00285 std::vector<GcuElectronegativity*> m_en;
00286 std::vector<Isotope*> m_isotopes;
00287 std::vector<IsotopicPattern*> m_patterns;
00288 std::vector<GcuDimensionalValue> m_ei;
00289 std::vector<GcuDimensionalValue> m_ae;
00290 std::map<std::string, std::string> names;
00291 std::map<std::string, Value*> props;
00292 std::map<std::string, std::string> sprops;
00293 std::map<std::string, int> iprops;
00294 std::string ElecConfig;
00295 };
00296
00297 }
00298
00299 #endif // GCU_ELEMENT_H