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
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 }
00309
00310 #endif // GCU_ELEMENT_H