Element.h

Go to the documentation of this file.

// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2021.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Andreas Bertsch $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopeDistribution.h>
 
#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