AdductInfo.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Erhan Kenar, Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI AdductInfo
  {
  public:
    AdductInfo(const String& name, const EmpiricalFormula& adduct, int charge, UInt mol_multiplier = 1);
 
    double getNeutralMass(double observed_mz) const;
 
    double getMZ(double neutral_mass) const;
 
    double getMassShift(bool use_avg_mass = false) const;
 
    bool isCompatible(const EmpiricalFormula& db_entry) const;
 
    int getCharge() const;
 
    const String& getName() const;
 
    const EmpiricalFormula& getEmpiricalFormula() const;
 
    UInt getMolMultiplier() const;
 
    static AdductInfo parseAdductString(const String& adduct);
 
    bool operator==(const AdductInfo& other) const;
 
  private:
    String name_; 
    EmpiricalFormula ef_; 
    double mass_; 
    int charge_;  
    UInt mol_multiplier_; 
  };
}