MZTrafoModel.h

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// $Maintainer: Chris Bielow $
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#ifndef OPENMS_FILTERING_CALIBRATION_MZTRAFOMODEL_H
#define OPENMS_FILTERING_CALIBRATION_MZTRAFOMODEL_H

#include <OpenMS/CONCEPT/LogStream.h>
#include <OpenMS/DATASTRUCTURES/CalibrationData.h>
#include <OpenMS/MATH/MISC/RANSAC.h>

#include <vector>

namespace OpenMS
{
    
  class OPENMS_DLLAPI MZTrafoModel
  {
  
  private:
    std::vector<double> coeff_;  //< Model coefficients (for both linear and quadratic models), estimated from the data
    bool use_ppm_; //< during training, model is build on absolute or relative(ppm) predictions. predict(), i.e. applying the model, requires this information too
    double rt_; //< retention time associated to the model (i.e. where the calibrant data was taken from)

    static Math::RANSACParam* ransac_params_; //< global pointer, init to NULL at startup; set class-global RANSAC params
    static double limit_offset_; //< acceptable boundary for the estimated offset; if estimated offset is larger (absolute) the model does not validate (isValidModel())
    static double limit_scale_; //< acceptable boundary for the estimated scale; if estimated scale is larger (absolute) the model does not validate (isValidModel())
    static double limit_power_; //< acceptable boundary for the estimated power; if estimated power is larger (absolute) the model does not validate (isValidModel())

  public:

    MZTrafoModel();

    MZTrafoModel(bool ppm_model);

    enum MODELTYPE { LINEAR, LINEAR_WEIGHTED, QUADRATIC, QUADRATIC_WEIGHTED, SIZE_OF_MODELTYPE };
    static const std::string names_of_modeltype[]; //< strings corresponding to enum MODELTYPE
    static MODELTYPE nameToEnum(const std::string& name);
    static const std::string& enumToName(MODELTYPE mt); 


    static void setRANSACParams(const Math::RANSACParam& p);

    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 :
      public std::binary_function<MZTrafoModel, MZTrafoModel, bool>
    {
      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

#endif // OPENMS_FILTERING_CALIBRATION_MZTRAFOMODEL_H