Element.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Andreas Bertsch $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CONCEPT/HashUtils.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopeDistribution.h>
 
#include <functional>
#include <string>
 
#define OPENMS_CHEMISTRY_ELEMENT_NAME_DEFAULT "unknown"
#define OPENMS_CHEMISTRY_ELEMENT_SYMBOL_DEFAULT "??"
#define OPENMS_CHEMISTRY_ELEMENT_WEIGHT_DEFAULT 0.0
#define OPENMS_CHEMISTRY_ELEMENT_ATOMICNUMBER_DEFAULT 0
 
namespace OpenMS
{
  class OPENMS_DLLAPI Element
  {
public:
 
   
    Element();
 
    Element(const Element & element);
 
    Element(const std::string & name,
            const std::string & symbol,
            unsigned int atomic_number,
            double average_weight,
            double mono_weight,
            const IsotopeDistribution & isotopes);
 
    virtual ~Element();
 
    void setAtomicNumber(unsigned int atomic_number);
 
    unsigned int getAtomicNumber() const;
 
    void setAverageWeight(double weight);
 
    double getAverageWeight() const;
 
    void setMonoWeight(double weight);
 
    double getMonoWeight() const;
 
    void setIsotopeDistribution(const IsotopeDistribution & isotopes);
 
    const IsotopeDistribution & getIsotopeDistribution() const;
 
    void setName(const std::string & name);
 
    const std::string & getName() const;
 
    void setSymbol(const std::string & symbol);
 
    const std::string & getSymbol() const;
 
    Element & operator=(const Element & element);
 
    bool operator==(const Element & element) const;
 
    bool operator!=(const Element & element) const;
 
    bool operator<(const Element & element) const;
 
    friend OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const Element & element);
 
protected:
 
    std::string name_;
 
    std::string symbol_;
 
    unsigned int atomic_number_;
 
    double average_weight_;
 
    double mono_weight_;
 
    IsotopeDistribution isotopes_;
  };
 
  OPENMS_DLLAPI std::ostream & operator<<(std::ostream &, const Element &);
 
} // namespace OpenMS
 
// Hash function specialization for Element
namespace std
{
  template<>
  struct hash<OpenMS::Element>
  {
    std::size_t operator()(const OpenMS::Element& e) const noexcept
    {
      std::size_t seed = OpenMS::fnv1a_hash_string(e.getName());
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(e.getSymbol()));
      OpenMS::hash_combine(seed, OpenMS::hash_int(e.getAtomicNumber()));
      OpenMS::hash_combine(seed, OpenMS::hash_float(e.getAverageWeight()));
      OpenMS::hash_combine(seed, OpenMS::hash_float(e.getMonoWeight()));
      OpenMS::hash_combine(seed, std::hash<OpenMS::IsotopeDistribution>{}(e.getIsotopeDistribution()));
      return seed;
    }
  };
} // namespace std