TransformationDescription.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: Timo Sachsenberg $
// $Authors: Clemens Groepl, Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/Param.h>
#include <OpenMS/DATASTRUCTURES/ListUtils.h>
#include <OpenMS/ANALYSIS/MAPMATCHING/TransformationModel.h>
#include <iosfwd>
#include <map>
#include <memory>
 
namespace OpenMS
{
  class OPENMS_DLLAPI TransformationDescription
  {
    // friend class MapAlignmentAlgorithm;
 
public:
 
    struct TransformationStatistics
    {
      // default constructor
      TransformationStatistics() = default;
 
      // copy constructor
      TransformationStatistics(const TransformationStatistics& rhs) = default;
 
      // copy assignment
      TransformationStatistics& operator=(const TransformationStatistics& rhs) = default;
 
      std::vector<Size> percents = {100, 99, 95, 90, 75, 50, 25};  // TODO: use constexpr array
      double xmin = 0; 
      double xmax = 0; 
      double ymin = 0; 
      double ymax = 0; 
      
      std::map<Size, double> percentiles_before; 
      std::map<Size, double> percentiles_after; 
    };
    
 
    typedef TransformationModel::DataPoint DataPoint;
    typedef TransformationModel::DataPoints DataPoints;
 
    TransformationDescription();
    
    explicit TransformationDescription(const DataPoints& data);
    
    ~TransformationDescription();
 
    TransformationDescription(const TransformationDescription& rhs);
    TransformationDescription& operator=(const TransformationDescription& rhs);
 
    void fitModel(const String& model_type, const Param& params = Param());
 
    double apply(double value) const;
 
    const String& getModelType() const;
 
    static void getModelTypes(StringList& result);
 
    void setDataPoints(const DataPoints& data);
 
    void setDataPoints(const std::vector<std::pair<double, double> >& data);
 
    const DataPoints& getDataPoints() const;
 
    const Param& getModelParameters() const;
 
    void invert();
 
    void getDeviations(std::vector<double>& diffs, bool do_apply = false,
                       bool do_sort = true) const;
 
    TransformationStatistics getStatistics() const;
 
    void printSummary(std::ostream& os) const;
 
    double estimateWindow(double quantile = 0.99,
                          bool invert = true,
                          bool full_window = true,
                          double padding_factor = 1.0) const;
 
protected:
    DataPoints data_;
    String model_type_;
    std::unique_ptr<TransformationModel> model_;
  };
 
} // end of namespace OpenMS