Element.hh

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// vi: set ts=2 noet:
//
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/// @file   core/chemical/Element.hh
/// @brief  Molecular mechanics atom type class
/// @author P. Douglas Renfrew (renfrew@unc.edu)


#ifndef INCLUDED_core_chemical_Element_hh
#define INCLUDED_core_chemical_Element_hh

// Unit headers
#include <core/chemical/Element.fwd.hh>

// Project headers
#include <core/types.hh>

// C++ headers
#include <string>

namespace core {
namespace chemical {

/// @brief class to describe Elements
///
/// @details class to describe elements
/// Borrows heavily and functions similarly to the rosetta atom type class, AtomType
///
class Element
{

public:

  ///  @brief Construct a new Element with its name
  Element(
      Size const z,
      std::string const & symbol,
      std::string const & name,
      Real const weight,
      Size const mass
  ):
    z_(z),
    symbol_(symbol),
    name_( name ),
    weight_( weight ),
    mass_( mass )
  {}
  /// @brief Return the atomic number
  core::Size z() const { return z_; }
  /// @brief Return the element symbol
  std::string const& symbol() const { return symbol_; }
  /// @brief Return the full name of the Element
  std::string const& name() const { return name_; }
  /// @brief the weight of this element (an average of all isotopes)
  Real weight() const { return weight_; }
  /// @brief The mass of the most common
  core::Size mass() const { return mass_; }

private:
  /// @brief #of protons+neutrons for most common isotope
  Size z_;

  /// @brief symbol of the element
  std::string const symbol_;

  /// @brief name of the element
  std::string const name_;

  /// @brief atomic weight (average weight of all isotopes)
  Real weight_;
  /// @brief #of protons+neutrons for most common isotope
  Size mass_;
};


} // chemical
} // core



#endif // INCLUDED_core_chemical_Element_HH