RealMassDecomposer.h

Go to the documentation of this file.

// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $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