Element.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
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// $Maintainer: Timo Sachsenberg $
// $Authors: Andreas Bertsch $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopeDistribution.h>
 
#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 String & name,
            const String & symbol,
            UInt atomic_number,
            double average_weight,
            double mono_weight,
            const IsotopeDistribution & isotopes);
 
    virtual ~Element();
 
    void setAtomicNumber(UInt atomic_number);
 
    UInt 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 String & name);
 
    const String & getName() const;
 
    void setSymbol(const String & symbol);
 
    const 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:
 
    String name_;
 
    String symbol_;
 
    UInt atomic_number_;
 
    double average_weight_;
 
    double mono_weight_;
 
    IsotopeDistribution isotopes_;
  };
 
  OPENMS_DLLAPI std::ostream & operator<<(std::ostream &, const Element &);
 
} // namespace OpenMS