FragmentMassError.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
//
// This software is released under a three-clause BSD license:
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// $Maintainer: Chris Bielow$
// $Authors: Patricia Scheil, Swenja Wagner$
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/QC/QCBase.h>
#include <vector>
 
namespace OpenMS
{
  class FeatureMap;
  class MSExperiment;
  
  class OPENMS_DLLAPI FragmentMassError : public QCBase
  {
  public:
    enum class ToleranceUnit
    {
      AUTO,
      PPM,
      DA,
      SIZE_OF_TOLERANCEUNIT
    };
    static const std::string names_of_toleranceUnit[];
 
    FragmentMassError() = default;
 
    virtual ~FragmentMassError() = default;
 
    struct FMEStatistics
    {
      double average_ppm = 0;
      double variance_ppm = 0;
    };
 
    void compute(FeatureMap& fmap, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum, ToleranceUnit tolerance_unit = ToleranceUnit::AUTO, double tolerance = 20);
 
    const String& getName() const override;
    
    const std::vector<FMEStatistics>& getResults() const;
 
 
    QCBase::Status requires() const override;
 
  private:
    std::vector<FMEStatistics> results_{};
  };
 
} //namespace OpenMS