FineIsotopePatternGenerator.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: Hannes Rost $
// $Authors: Hannes Rost $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopePatternGenerator.h>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI FineIsotopePatternGenerator
    : public IsotopePatternGenerator
  {
 
 public:
 
    FineIsotopePatternGenerator() = default;
 
    FineIsotopePatternGenerator(double stop_condition, bool use_total_prob = true, bool absolute = false) :
      stop_condition_(stop_condition),
      absolute_(absolute),
      use_total_prob_(use_total_prob)
    {}
 
    IsotopeDistribution run(const EmpiricalFormula& ef) const override;
 
    void setThreshold(double stop_condition)
    {
      stop_condition_ = stop_condition;
    }
 
    double getThreshold() const
    {
      return stop_condition_;
    }
 
    void setAbsolute(bool absolute)
    {
      absolute_ = absolute;
    }
 
    bool getAbsolute() const
    {
      return absolute_;
    }
 
    void setTotalProbability(bool total)
    {
      use_total_prob_ = total;
    }
 
    bool getTotalProbability() const
    {
      return use_total_prob_;
    }
 
 protected:
    double stop_condition_ = 0.01;
    bool absolute_ = false;
    bool use_total_prob_ = true;
 
  };
 
} // namespace OpenMS