RealMassDecomposer.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2018.
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// $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