RTSimulation.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
//
// This software is released under a three-clause BSD license:
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//    may be used to endorse or promote products derived from this software
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// For a full list of authors, refer to the file AUTHORS.
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// $Maintainer: Timo Sachsenberg$
// $Authors: Stephan Aiche, Chris Bielow$
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/SIMULATION/SimTypes.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI RTSimulation :
    public DefaultParamHandler
  {
 
 
public:
 
    RTSimulation();
 
    explicit RTSimulation(SimTypes::MutableSimRandomNumberGeneratorPtr random_generator);
 
    RTSimulation(const RTSimulation& source);
 
    ~RTSimulation() override;
 
    RTSimulation& operator=(const RTSimulation& source);
 
    void predictRT(SimTypes::FeatureMapSim& features);
 
    void predictContaminantsRT(SimTypes::FeatureMapSim&);
 
    bool isRTColumnOn() const;
 
    void wrapSVM(std::vector<AASequence>& peptide_sequences, std::vector<double>& predicted_retention_times);
 
    SimTypes::SimCoordinateType getGradientTime() const;
 
    void createExperiment(SimTypes::MSSimExperiment& experiment);
 
private:
    void setDefaultParams_();
 
    void noRTColumn_(SimTypes::FeatureMapSim&);
 
    void smoothRTDistortion_(SimTypes::MSSimExperiment& experiment);
 
    void calculateMT_(SimTypes::FeatureMapSim& features, std::vector<double>& predicted_retention_times);
 
    void getChargeContribution_(std::map<String, double>& q_cterm,
                                std::map<String, double>& q_nterm,
                                std::map<String, double>& q_aa_basic,
                                std::map<String, double>& q_aa_acidic);
 
    // MEMBERS:
 
    // Name of the svm model file
    OpenMS::String rt_model_file_;
 
    SimTypes::SimCoordinateType total_gradient_time_;
 
 
    SimTypes::SimCoordinateType gradient_min_;
    SimTypes::SimCoordinateType gradient_max_;
 
    SimTypes::SimCoordinateType rt_sampling_rate_;
 
    double egh_tau_location_;
    double egh_tau_scale_;
 
    double egh_variance_location_;
    double egh_variance_scale_;
 
protected:
    SimTypes::MutableSimRandomNumberGeneratorPtr rnd_gen_;
 
    void updateMembers_() override;
 
  };
 
}