MZTrafoModel.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: Chris Bielow $
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/CalibrationData.h>
#include <OpenMS/MATH/MISC/RANSAC.h>
 
#include <vector>
 
namespace OpenMS
{
    
  class OPENMS_DLLAPI MZTrafoModel
  {
  
  private:
    std::vector<double> coeff_;  
    bool use_ppm_; 
    double rt_; 
 
    static Math::RANSACParam* ransac_params_; 
    static int ransac_seed_; 
    static double limit_offset_; 
    static double limit_scale_; 
    static double limit_power_; 
 
  public:
 
    MZTrafoModel();
 
    MZTrafoModel(bool ppm_model);
 
    enum MODELTYPE { LINEAR, LINEAR_WEIGHTED, QUADRATIC, QUADRATIC_WEIGHTED, SIZE_OF_MODELTYPE };
    static const std::string names_of_modeltype[]; 
    static MODELTYPE nameToEnum(const std::string& name);
    static const std::string& enumToName(MODELTYPE mt); 
 
 
    static void setRANSACParams(const Math::RANSACParam& p);
 
    static void setRANSACSeed(int seed);
 
    static void setCoefficientLimits(double offset, double scale, double power);
    static bool isValidModel(const MZTrafoModel& trafo);
 
    bool isTrained() const;
 
    double getRT() const;
 
    double predict(double mz) const;
    
    static Size findNearest(const std::vector<MZTrafoModel>& tms, double rt);
 
 
    struct RTLess
    {
      inline bool operator()(const double& left, const MZTrafoModel& right) const
      {
        return left < right.rt_;
      }
      inline bool operator()(const MZTrafoModel& left, const double& right) const
      {
        return left.rt_ < right;
      }
      inline bool operator()(const MZTrafoModel& left, const MZTrafoModel& right) const
      {
        return left.rt_ < right.rt_;
      }
    };
    bool train(const CalibrationData& cd, MODELTYPE md, bool use_RANSAC, 
               double rt_left = -std::numeric_limits<double>::max(), 
               double rt_right = std::numeric_limits<double>::max()
               );
 
    bool train(std::vector<double> error_mz,
               std::vector<double> theo_mz,
               std::vector<double> weights,
               MODELTYPE md,
               bool use_RANSAC);
 
    void getCoefficients(double& intercept, double& slope, double& power);
 
    void setCoefficients(const MZTrafoModel& rhs);
 
    void setCoefficients(double intercept, double slope, double power);
 
    String toString() const;
 
  }; // MZTrafoModel
 
} // namespace OpenMS