AdductInfo.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: Erhan Kenar, Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/StringUtils.h>
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI AdductInfo
  {
  public:
    AdductInfo(const std::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 std::string& getName() const;
 
    const EmpiricalFormula& getEmpiricalFormula() const;
 
    UInt getMolMultiplier() const;
 
    static AdductInfo parseAdductString(const std::string& adduct);
 
    bool operator==(const AdductInfo& other) const;
 
  private:
    std::string name_;             
    EmpiricalFormula ef_;     
    double mass_;             
    int charge_;              
    UInt mol_multiplier_;     
  };
}