PrecursorIonSelectionPreprocessing.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2021.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
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//  * 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.
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/CHEMISTRY/AASequence.h>
#include <OpenMS/FORMAT/FASTAFile.h>
#include <OpenMS/KERNEL/FeatureMap.h>
 
#include <algorithm>
#include <cmath>
#include <set>
#include <fstream>
namespace OpenMS
{
 
  class OPENMS_DLLAPI PrecursorIonSelectionPreprocessing :
    public DefaultParamHandler
  {
public:
    PrecursorIonSelectionPreprocessing();
    PrecursorIonSelectionPreprocessing(const PrecursorIonSelectionPreprocessing & source);
    ~PrecursorIonSelectionPreprocessing() override;
 
    PrecursorIonSelectionPreprocessing & operator=(const PrecursorIonSelectionPreprocessing & source);
 
 
    const std::map<String, std::vector<double> > & getProtMasses() const;
 
 
    const std::vector<double> & getMasses(String acc) const;
 
    const std::map<String, std::vector<double> > & getProteinRTMap() const;
    const std::map<String, std::vector<double> > & getProteinPTMap() const;
    const std::map<String, std::vector<String> > & getProteinPeptideSequenceMap() const;
 
 
    void dbPreprocessing(String db_path, bool save = true);
 
    void dbPreprocessing(String db_path, String rt_model_path, String dt_model_path, bool save = true);
 
 
    void loadPreprocessing();
 
    double getWeight(double mass);
 
    double getRT(String prot_id, Size peptide_index);
 
    double getPT(String prot_id, Size peptide_index);
 
    void setFixedModifications(StringList & modifications);
    const std::map<char, std::vector<String> > & getFixedModifications()
    {
      return fixed_modifications_;
    }
 
    void setGaussianParameters(double mu, double sigma);
    double getGaussMu()
    {
      return mu_;
    }
 
    double getGaussSigma()
    {
      return sigma_;
    }
 
    double getRTProbability(String prot_id, Size peptide_index, Feature & feature);
    double getRTProbability(double pred_rt, Feature & feature);
 
protected:
    void savePreprocessedDB_(String db_path, String path);
    void savePreprocessedDBWithRT_(String db_path, String path);
    void loadPreprocessedDB_(String path);
    void filterTaxonomyIdentifier_(FASTAFile::FASTAEntry & entry);
    Int getScanNumber_(double rt);
    double getRTProbability_(double min_obs_rt, double max_obs_rt, double pred_rt);
    void updateMembers_() override;
 
    std::vector<double> masses_;
    std::set<AASequence> sequences_;
    std::map<String, std::vector<double> > prot_masses_;
    std::vector<double> bin_masses_;
    std::vector<UInt> counter_;
    UInt f_max_;
 
    bool fixed_mods_;
    std::map<String, std::vector<double> > rt_prot_map_;
    std::map<String, std::vector<double> > pt_prot_map_;
    std::map<String, std::vector<String> > prot_peptide_seq_map_;
    std::map<char, std::vector<String> > fixed_modifications_;
    double sigma_;
    double mu_;
 
 
  };
}