The Gnome Chemistry Utils 0.12.10
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00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * element.h 00006 * 00007 * Copyright (C) 2002-2010 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 <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 } // namespace gcu 00309 00310 #endif // GCU_ELEMENT_H