RealMassDecomposer.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: Anton Pervukhin <Anton.Pervukhin@CeBiTec.Uni-Bielefeld.DE> $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <utility>
#include <map>
#include <memory>
 
#include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/IMS/IntegerMassDecomposer.h>
 
namespace OpenMS
{
  namespace ims
  {
 
    class OPENMS_DLLAPI RealMassDecomposer
    {
public:
 
      typedef IntegerMassDecomposer<> integer_decomposer_type;
 
      typedef integer_decomposer_type::value_type integer_value_type;
 
      typedef integer_decomposer_type::decompositions_type decompositions_type;
 
      typedef unsigned long long number_of_decompositions_type;
 
      typedef std::map<unsigned int, std::pair<unsigned int, unsigned int> > constraints_type;
 
      explicit RealMassDecomposer(const Weights & weights);
 
      decompositions_type getDecompositions(double mass, double error);
 
      decompositions_type getDecompositions(double mass, double error, const constraints_type & constraints);
 
      number_of_decompositions_type getNumberOfDecompositions(double mass, double error);
 
private:
      Weights weights_;
 
      std::pair<double, double> rounding_errors_;
 
      double precision_;
 
      std::shared_ptr<integer_decomposer_type> decomposer_;
    };
 
  } // namespace ims
} // namespace OpenMS