PSLPFormulation.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.
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// $Maintainer: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/KERNEL/FeatureMap.h>
#include <OpenMS/KERNEL/MSExperiment.h>
 
#include <OpenMS/DATASTRUCTURES/LPWrapper.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
 
//#define DEBUG_OPS
namespace OpenMS
{
  class PrecursorIonSelectionPreprocessing;
  class PSProteinInference;
 
  class OPENMS_DLLAPI PSLPFormulation :
    public DefaultParamHandler
  {
 
 
 
public:
 
    PSLPFormulation();
 
    ~PSLPFormulation() override;
 
    struct IndexTriple
    {
      Size feature;
      Int scan;
      Size variable;
      double rt_probability;
      double signal_weight;
      String prot_acc;
    };
 
 
    void createAndSolveILPForKnownLCMSMapFeatureBased(const FeatureMap& features,
                                                      const PeakMap& experiment,
                                                      std::vector<IndexTriple>& variable_indices,
                                                      std::vector<std::vector<std::pair<Size, Size> > >& mass_ranges,
                                                      std::set<Int>& charges_set, UInt ms2_spectra_per_rt_bin,
                                                      std::vector<int>& solution_indices);
 
    void createAndSolveILPForInclusionListCreation(PrecursorIonSelectionPreprocessing& preprocessing,
                                                   UInt ms2_spectra_per_rt_bin, UInt max_list_size,
                                                   FeatureMap& precursors,
                                                   bool solve_ILP = true);
 
    void createAndSolveCombinedLPForKnownLCMSMapFeatureBased(const FeatureMap& features,
                                                             const PeakMap& experiment,
                                                             std::vector<IndexTriple>& variable_indices,
                                                             std::vector<int>& solution_indices,
                                                             std::vector<std::vector<std::pair<Size, Size> > >& mass_ranges,
                                                             std::set<Int>& charges_set, UInt ms2_spectra_per_rt_bin,
                                                             Size step_size = 0, bool sequential_order = false);
 
    void updateStepSizeConstraint(Size iteration, UInt step_size);
    void updateFeatureILPVariables(FeatureMap& new_features, std::vector<IndexTriple>& variable_indices, std::map<Size, std::vector<String> >& feature_constraints_map);
    void updateRTConstraintsForSequentialILP(Size& rt_index, UInt ms2_spectra_per_rt_bin, Size max_rt_index);
    void updateCombinedILP(FeatureMap& features, PrecursorIonSelectionPreprocessing& preprocessed_db, std::vector<IndexTriple>& variable_indices,
                           std::vector<String>& new_protein_accs, std::vector<String>& protein_accs, PSProteinInference& prot_inference, Size& variable_counter,
                           std::map<String, std::vector<Size> >& protein_feature_map, Feature& new_feature, std::map<String, Size>& protein_variable_index_map,
                           std::map<String, std::set<String> >& prot_id_counter);
 
 
    void solveILP(std::vector<int>& solution_indices);
 
    void setLPSolver(LPWrapper::SOLVER solver)
    {
      solver_ = solver;
    }
 
    LPWrapper::SOLVER getLPSolver()
    {
      return solver_;
    }
 
    struct IndexLess
    {
      inline bool operator()(IndexTriple  const& left,
                             IndexTriple const& right) const
      {
        return left.feature < right.feature;
      }
 
    };
 
 
    struct ScanLess
    {
      inline bool operator()(IndexTriple  const& left,
                             IndexTriple  const& right) const
      {
        return left.scan < right.scan;
      }
 
    };
 
    struct VariableIndexLess
    {
      inline bool operator()(IndexTriple  const& left,
                             IndexTriple  const& right) const
      {
        return left.variable < right.variable;
      }
 
    };
 
protected:
 
    void getXIC_(const std::vector<std::pair<Size, Size> >& end_points,
                 std::vector<double>& weights,
                 const PeakMap& experiment,
                 const bool normalize);
 
    void calculateXICs_(std::vector<std::vector<double> >& xics,
                        const FeatureMap& features,
                        const PeakMap& experiment,
                        const std::vector<std::vector<std::pair<Size, Size> > >& mass_ranges,
                        const bool normalize);
 
    void createAndSolveILP_(const FeatureMap& features, std::vector<std::vector<double> >& intensity_weights,
                            std::set<Int>& charges_set, std::vector<std::vector<std::pair<Size, Size> > >& mass_ranges,
                            std::vector<IndexTriple>& variable_indices, std::vector<int>& solution_indices,
                            UInt ms2_spectra_per_rt_bin, Size number_of_scans);
 
    void createAndSolveCombinedLPFeatureBased_(const FeatureMap& features, std::vector<std::vector<double> >& intensity_weights,
                                               std::set<Int>& charges_set, std::vector<std::vector<std::pair<Size, Size> > >& mass_ranges,
                                               std::vector<IndexTriple>& variable_indices, std::vector<Int>& solution_indices,
                                               UInt ms2_spectra_per_rt_bin, Size number_of_scans, Size step_size = 0, bool sequential_order = false);
 
    void addProteinToILP_(PrecursorIonSelectionPreprocessing& preprocessing,
                          std::map<String, std::vector<double> >::const_iterator map_iter,
                          Size& counter, Size& pep_counter, Size& feature_counter,
                          std::vector<IndexTriple>& variable_indices,
                          std::map<String, Size>& protein_penalty_index_map, FeatureMap& precursors);
 
    void addPrecursorAcquisitionNumberConstraint_(std::vector<IndexTriple>& variable_indices, Size number_of_features, UInt number_of_msms_per_precursor);
 
    void addMaxInclusionListSizeConstraints_(std::vector<IndexTriple>& variable_indices, /*Size number_of_features,*/ UInt max_list_size);
 
    void addRTBinCapacityConstraint_(std::vector<IndexTriple>& variable_indices,
                                     Size max_rt_index, UInt ms2_spectra_per_rt_bin, bool sequential_order = false);
 
    void addProteinCoverageConstraint_(std::vector<IndexTriple>& variable_indices,
                                       PrecursorIonSelectionPreprocessing& preprocessing,
                                       std::map<String, Size> protein_variable_index_map);
 
    void addStepSizeConstraint_(std::vector<IndexTriple>& variable_indices, UInt step_size);
 
 
    void assembleInclusionListForProteinBasedLP_(std::vector<IndexTriple>& variable_indices, FeatureMap& precursors, std::vector<int>& solution_indices, PrecursorIonSelectionPreprocessing& preprocessing);
 
    void updateObjFunction_(const String& acc, FeatureMap& features, PrecursorIonSelectionPreprocessing& preprocessed_db, std::vector<IndexTriple>& variable_indices);
 
 
    Int getNumberOfPrecsInSpectrum_(Int constr_idx);
 
    LPWrapper* model_;
    LPWrapper::SOLVER solver_;
  };
 
  inline OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const PSLPFormulation::IndexTriple& triple)
  {
    os << "feature: " << triple.feature << " scan: " << triple.scan << " variable: " << triple.variable << " prot_acc: " << triple.prot_acc;
    return os;
  }
 
} // namespace