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00027 #ifndef GCU_ELEMENT_H
00028 #define GCU_ELEMENT_H
00029
00030 #include <glib.h>
00031 #include <map>
00032 #include <string>
00033 #include <vector>
00034 #include "chemistry.h"
00035 #include "isotope.h"
00036
00037 using namespace std;
00038
00042 namespace gcu
00043 {
00044
00045 class EltTable;
00046
00053 class Element
00054 {
00055 friend class EltTable;
00056 private:
00063 Element (int Z, const char* Symbol);
00064 virtual ~Element ();
00065
00066 public:
00071 static const gchar* Symbol (gint Z);
00079 static bool BestSide (gint Z);
00084 static gint Z (const gchar* symbol);
00089 static Element* GetElement (gint Z);
00094 static Element* GetElement (const gchar* symbol);
00101 double GetWeight (int Z, int &prec);
00118 static bool GetRadius (GcuAtomicRadius* radius);
00131 static bool GetElectronegativity (GcuElectronegativity* en);
00139 static unsigned GetMaxBonds (gint Z);
00143 static void LoadRadii ();
00147 static void LoadElectronicProps ();
00151 static void LoadIsotopes ();
00155 static void LoadAllData ();
00156
00160 int GetZ () {return m_Z;}
00164 const char* GetSymbol () {return m_Symbol;}
00169 char GetDefaultValence () {return m_DefaultValence;}
00175 unsigned GetMaxBonds () {return m_MaxBonds;}
00181 bool GetBestSide () {return m_BestSide;}
00186 double* GetDefaultColor () {return m_DefaultColor;}
00190 const char* GetName () {return name.c_str();}
00195 const GcuAtomicRadius** GetRadii ();
00200 const GcuElectronegativity** GetElectronegativities ();
00204 unsigned GetValenceElectrons () {return m_nve;}
00209 unsigned GetTotalValenceElectrons () {return m_tve;}
00214 unsigned GetMaxValenceElectrons () {return m_maxve;}
00220 double GetWeight (int& prec) {prec = m_WeightPrec; return m_Weight;}
00227 IsotopicPattern *GetIsotopicPattern (unsigned natoms);
00228 string const& GetElectronicConfiguration () {return ElecConfig;}
00229 map<string, string> const& GetNames () {return names;}
00230 GcuDimensionalValue const *GetIonizationEnergy (int rank = 1);
00231 GcuDimensionalValue const *GetElectronAffinity (int rank = 1);
00232
00233 private:
00234 unsigned char m_Z, m_nve, m_tve, m_maxve;
00235 char m_Symbol[4];
00236 double m_Weight;
00237 int m_WeightPrec;
00238 char m_DefaultValence;
00239 unsigned char m_MaxBonds;
00240 bool m_BestSide;
00241 double m_DefaultColor[3];
00242 string name;
00243 vector<GcuAtomicRadius*> m_radii;
00244 vector<GcuElectronegativity*> m_en;
00245 vector<Isotope*> m_isotopes;
00246 vector<IsotopicPattern*> m_patterns;
00247 map<string, string> names;
00248 string ElecConfig;
00249 };
00250
00251 }
00252
00253 #endif // GCU_ELEMENT_H