element.h

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// -*- C++ -*-

/*
 * Gnome Chemistry Utils
 * element.h
 *
 * Copyright (C) 2002-2012 Jean Bréfort <jean.brefort@normalesup.org>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
 * USA
 */

#ifndef GCU_ELEMENT_H
#define GCU_ELEMENT_H

#include <map>
#include <string>
#include <vector>
#include "chemistry.h"
#include "isotope.h"
#include "value.h"
#include "macros.h"

#define GCU_ERROR (1 << (sizeof(int) - 1))

namespace gcu
{

class EltTable;

class Element
{
friend class EltTable;
private:
        Element (int Z, const char* Symbol);
        virtual ~Element ();

public:
        static const char* Symbol (int Z);
        static bool BestSide (int Z);
        static int Z (const char* symbol);
        static Element* GetElement (int Z);
        static Element* GetElement (const char* symbol);
        static bool GetRadius (GcuAtomicRadius* radius);
        static bool GetElectronegativity (GcuElectronegativity* en);
        static unsigned GetMaxBonds (int Z);
        static void LoadRadii ();
        static void LoadElectronicProps ();
        static void LoadIsotopes ();
        static void LoadBODR ();
        static void LoadAllData ();
        static void Init ();

        int GetZ () {return m_Z;}
        const char* GetSymbol () {return m_Symbol;}
        char GetDefaultValence () {return m_DefaultValence;}
        unsigned GetMaxBonds () {return m_MaxBonds;}
        bool GetBestSide () {return m_BestSide;}
        double* GetDefaultColor () {return m_DefaultColor;}
        const char* GetName () {return name.c_str();}
        const GcuAtomicRadius** GetRadii ();
        const GcuElectronegativity** GetElectronegativities ();
        unsigned GetValenceElectrons () {return m_nve;}
        unsigned GetTotalValenceElectrons () {return m_tve;}
        unsigned GetMaxValenceElectrons () {return m_maxve;}
        DimensionalValue const *GetWeight ();
        IsotopicPattern *GetIsotopicPattern (unsigned natoms);
        std::string const& GetElectronicConfiguration () {return ElecConfig;}
        std::map<std::string, std::string> const& GetNames () {return names;}
        GcuDimensionalValue const *GetIonizationEnergy (unsigned rank = 1);
        GcuDimensionalValue const *GetElectronAffinity (unsigned rank = 1);
        Value const *GetProperty (char const *property_name);
        std::string &GetStringProperty (char const *property_name);
        int GetIntegerProperty (char const *property_name);

        bool IsMetallic ();

private:
        unsigned char m_Z, m_nve, m_tve, m_maxve;
        char m_Symbol[4];
        DimensionalValue const *m_AtomicWeight;
        char m_DefaultValence;
        unsigned char m_MaxBonds;
        bool m_BestSide, m_Metallic, m_MetallicCached;
        double m_DefaultColor[3];
        std::string name;
        std::vector<GcuAtomicRadius*> m_radii;
        std::vector<GcuElectronegativity*> m_en;
        std::vector<Isotope*> m_isotopes;
        std::vector<IsotopicPattern*> m_patterns;
        std::vector<GcuDimensionalValue> m_ei;
        std::vector<GcuDimensionalValue> m_ae;
        std::map<std::string, std::string> names;
        std::map<std::string, Value*> props;
        std::map<std::string, std::string> sprops;
        std::map<std::string, int> iprops;
        std::string ElecConfig;
GCU_RO_PROP (bool, Stability)
};

} // namespace gcu

#endif // GCU_ELEMENT_H