periodictable.hpp

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#ifndef INDIGOX_CLASSES_PERIODIC_TABLE_HPP
#define INDIGOX_CLASSES_PERIODIC_TABLE_HPP

#include "../utils/common.hpp"
#include "../utils/fwd_declares.hpp"

#include <EASTL/vector_map.h>
#include <array>
#include <cstdint>
#include <iostream>

namespace indigox {

  class Element {
    friend class PeriodicTable;

    friend struct indigox::test::TestElement;

  public:
    Element();
    Element(const Element &);
    Element(Element &&);
    Element &operator=(const Element &);
    Element &operator=(Element &&);

  private:
    Element(uint8_t Z, std::string name, std::string sym, double mass,
            uint8_t grp, uint8_t prd, uint8_t val, uint8_t oct, uint8_t hyp,
            double rad, double cov, double vdw, double chi);

  public:
    double GetAtomicMass() const;

    int32_t GetAtomicNumber() const;

    double GetAtomicRadius() const;

    double GetCovalentRadius() const;

    double GetVanDerWaalsRadius() const;

    std::string GetName() const;

    std::string GetSymbol() const;

    int32_t GetGroup() const;

    int32_t GetPeriod() const;

    int32_t GetValenceElectronCount() const;

    int32_t GetOctet() const;

    int32_t GetHypervalentOctet() const;

    double GetElectronegativity() const;

  public:
    operator bool();
    bool operator==(int32_t Z) const;
    bool operator==(const std::string &name) const;
    bool operator==(const Element &element) const;
    bool operator!=(int32_t Z) const;
    bool operator!=(const std::string &name) const;
    bool operator!=(const Element &element) const;
    bool operator<(const Element &element) const;
    bool operator>(const Element &element) const;
    bool operator<=(const Element &element) const;
    bool operator>=(const Element &element) const;

  private:
    struct ElementImpl;
    std::shared_ptr<ElementImpl> m_elemdat;
  };

  std::ostream &operator<<(std::ostream &, const Element &);

#define INDIGOX_NUMBER_ELEMENTS 119

  class PeriodicTable {
    friend const PeriodicTable &GetPeriodicTable();

    friend struct indigox::test::TestPeriodicTable;

  public:
    Element GetElement(const int32_t z) const;

    Element GetElement(const std::string name) const;

    Element operator[](const int32_t z) const { return GetElement(z); }

    Element operator[](const std::string name) const {
      return GetElement(name);
    }

    Element GetUndefined() const { return _elems.at(0); }

    inline size_t NumElements() const { return _elems.size() - 1; }

  private:
    PeriodicTable();

    void GeneratePeriodicTable();

  private:
    std::array<Element, INDIGOX_NUMBER_ELEMENTS> _elems;
    eastl::vector_map<std::string, size_t> _name_to_idx;
  };

  std::ostream &operator<<(std::ostream &os, const PeriodicTable &pt);

  const PeriodicTable &GetPeriodicTable();

} // namespace indigox

#endif /* INDIGOX_CLASSES_PERIODIC_TABLE_HPP */