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
00040 #define GCU_ERROR (1 << (sizeof(int) - 1))
00041
00047 namespace gcu
00048 {
00049
00050 class EltTable;
00051
00058 class Element
00059 {
00060 friend class EltTable;
00061 private:
00068 Element (int Z, const char* Symbol);
00069 virtual ~Element ();
00070
00071 public:
00076 static const gchar* Symbol (gint Z);
00084 static bool BestSide (gint Z);
00089 static gint Z (const gchar* symbol);
00094 static Element* GetElement (gint Z);
00099 static Element* GetElement (const gchar* symbol);
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 LoadBODR ();
00160 static void LoadAllData ();
00161
00165 int GetZ () {return m_Z;}
00169 const char* GetSymbol () {return m_Symbol;}
00174 char GetDefaultValence () {return m_DefaultValence;}
00180 unsigned GetMaxBonds () {return m_MaxBonds;}
00186 bool GetBestSide () {return m_BestSide;}
00191 double* GetDefaultColor () {return m_DefaultColor;}
00195 const char* GetName () {return name.c_str();}
00200 const GcuAtomicRadius** GetRadii ();
00205 const GcuElectronegativity** GetElectronegativities ();
00209 unsigned GetValenceElectrons () {return m_nve;}
00214 unsigned GetTotalValenceElectrons () {return m_tve;}
00219 unsigned GetMaxValenceElectrons () {return m_maxve;}
00223 DimensionalValue const *GetWeight ();
00230 IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00236 std::string const& GetElectronicConfiguration () {return ElecConfig;}
00240 std::map<std::string, std::string> const& GetNames () {return names;}
00246 GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
00253 GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
00260 Value const *GetProperty (char const *property_name);
00267 std::string &GetStringProperty (char const *property_name);
00274 int GetIntegerProperty (char const *property_name);
00275
00279 bool IsMetallic ();
00280
00281 private:
00282 unsigned char m_Z, m_nve, m_tve, m_maxve;
00283 char m_Symbol[4];
00284 DimensionalValue const *m_AtomicWeight;
00285 char m_DefaultValence;
00286 unsigned char m_MaxBonds;
00287 bool m_BestSide, m_Metallic, m_MetallicCached;
00288 double m_DefaultColor[3];
00289 std::string name;
00290 std::vector<GcuAtomicRadius*> m_radii;
00291 std::vector<GcuElectronegativity*> m_en;
00292 std::vector<Isotope*> m_isotopes;
00293 std::vector<IsotopicPattern*> m_patterns;
00294 std::vector<GcuDimensionalValue> m_ei;
00295 std::vector<GcuDimensionalValue> m_ae;
00296 std::map<std::string, std::string> names;
00297 std::map<std::string, Value*> props;
00298 std::map<std::string, std::string> sprops;
00299 std::map<std::string, int> iprops;
00300 std::string ElecConfig;
00301 };
00302
00303 }
00304
00305 #endif // GCU_ELEMENT_H