text: // --------------------------------------------------------------------------
  //                   OpenMS -- Open-Source Mass Spectrometry
  // --------------------------------------------------------------------------
  // Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
  // ETH Zurich, and Freie Universitaet Berlin 2002-2017.
  //
  // This software is released under a three-clause BSD license:
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  //    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,
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  //
  // --------------------------------------------------------------------------
  // $Maintainer: Timo Sachsenberg $
  // $Authors: Anton Pervukhin <Anton.Pervukhin@CeBiTec.Uni-Bielefeld.DE> $
  // --------------------------------------------------------------------------
  //
  
  #ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_REALMASSDECOMPOSER_H
  #define OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_REALMASSDECOMPOSER_H
  
  #include <utility>
  #include <map>
  #include <memory>
  
  #include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/IMS/IntegerMassDecomposer.h>
  
  namespace OpenMS
  {
    namespace ims
    {
  
      /**
        @brief Handles decomposing of non-integer values/masses
        over a set of non-integer weights with an error allowed.
  
        Implements a decomposition of non-integer values with a certain error
        allowed. Exactness of decomposition can also be tuned by setting a
        precision factor for weights defining their scaling magnitude.
  
        Works in fact as a wrapper for classes that handle exact mass decomposing
        using integer arithmetics. Instead of decomposing a single value as done
        by integer mass decomposers, @c RealMassDecomposer defines a set of values
        that lie in the allowed range (defined by error and false negatives
        appeared due to rounding), scales those to integers, decomposes
        them using @c IntegerMassDecomposer, does some checks (i.e. on false
        positives appeared due to rounding) and collects decompositions together.
  
        @author Anton Pervukhin <Anton.Pervukhin@CeBiTec.Uni-Bielefeld.DE>
      */
      class OPENMS_DLLAPI RealMassDecomposer
      {
  public:
  
        /// Type of integer decomposer.
        typedef IntegerMassDecomposer<> integer_decomposer_type;
  
        /// Type of integer values that are decomposed.
        typedef integer_decomposer_type::value_type integer_value_type;
  
        /// Type of result decompositions from integer decomposer.
        typedef integer_decomposer_type::decompositions_type decompositions_type;
  
        /// Type of the number of decompositions.
        typedef unsigned long long number_of_decompositions_type;
  
        typedef std::map<unsigned int, std::pair<unsigned int, unsigned int> > constraints_type;
  
        /**
          Constructor with weights.
  
          @param weights Weights over which values/masses to be decomposed.
        */
        explicit RealMassDecomposer(const Weights & weights);
  
        /**
          Gets all decompositions for a @c mass with an @c error allowed.
  
          @param mass Mass to be decomposed.
          @param error Error allowed between given and result decomposition.
          @return All possible decompositions for a given mass and error.
        */
        decompositions_type getDecompositions(double mass, double error);
  
        decompositions_type getDecompositions(double mass, double error, const constraints_type & constraints);
  
        /**
         Gets a number of all decompositions for a @c mass with an @c error
         allowed. It's similar to the @c getDecompositions(double,double) function
         but less space consuming, since doesn't use container to store decompositions.
  
         @param mass Mass to be decomposed.
         @param error Error allowed between given and result decomposition.
         @return Number of all decompositions for a given mass and error.
        */
        number_of_decompositions_type getNumberOfDecompositions(double mass, double error);
  
  private:
        /// Weights over which values/masses to be decomposed.
        Weights weights_;
  
        /// Minimal and maximal rounding errors.
        std::pair<double, double> rounding_errors_;
  
        /// Precision to scale double values to integer
        double precision_;
  
        /**
          Decomposer to be used for exact decomposing using
          integer arithmetic.
        */
        std::shared_ptr<integer_decomposer_type> decomposer_;
      };
  
    } // namespace ims
  } // namespace OpenMS
  
  #endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_REALMASSDECOMPOSER_H
  