IdentificationData.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:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * 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.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
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// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Hendrik Weisser $
// $Authors: Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/METADATA/ID/ProcessingStep.h>
#include <OpenMS/METADATA/ID/Observation.h>
#include <OpenMS/METADATA/ID/DBSearchParam.h>
#include <OpenMS/METADATA/ID/IdentifiedCompound.h>
#include <OpenMS/METADATA/ID/IdentifiedSequence.h>
#include <OpenMS/METADATA/ID/InputFile.h>
#include <OpenMS/METADATA/ID/MetaData.h>
#include <OpenMS/METADATA/ID/ParentMatch.h>
#include <OpenMS/METADATA/ID/ObservationMatch.h>
#include <OpenMS/METADATA/ID/ParentSequence.h>
#include <OpenMS/METADATA/ID/ParentGroup.h>
#include <OpenMS/METADATA/ID/ObservationMatchGroup.h>
#include <OpenMS/METADATA/ID/ScoreType.h>
 
#include <unordered_set>
 
namespace OpenMS
{
  template <typename ContainerType, typename PredicateType>
  static void removeFromSetIf_(ContainerType& container, PredicateType predicate)
  {
    for (auto it = container.begin(); it != container.end(); )
    {
      if (predicate(it))
      {
        it = container.erase(it);
      }
      else
      {
        ++it;
      }
    }
  }
 
  class OPENMS_DLLAPI IdentificationData: public MetaInfoInterface
  {
  public:
 
    // to be able to add overloads and still find the inherited ones
    using MetaInfoInterface::setMetaValue;
 
    // type definitions:
    using MoleculeType = IdentificationDataInternal::MoleculeType;
    using MassType = IdentificationDataInternal::MassType;
 
    using InputFile = IdentificationDataInternal::InputFile;
    using InputFiles = IdentificationDataInternal::InputFiles;
    using InputFileRef = IdentificationDataInternal::InputFileRef;
 
    using ProcessingSoftware =
      IdentificationDataInternal::ProcessingSoftware;
    using ProcessingSoftwares =
      IdentificationDataInternal::ProcessingSoftwares;
    using ProcessingSoftwareRef =
      IdentificationDataInternal::ProcessingSoftwareRef;
 
    using ProcessingStep = IdentificationDataInternal::ProcessingStep;
    using ProcessingSteps = IdentificationDataInternal::ProcessingSteps;
    using ProcessingStepRef = IdentificationDataInternal::ProcessingStepRef;
 
    using DBSearchParam = IdentificationDataInternal::DBSearchParam;
    using DBSearchParams = IdentificationDataInternal::DBSearchParams;
    using SearchParamRef = IdentificationDataInternal::SearchParamRef;
    using DBSearchSteps = IdentificationDataInternal::DBSearchSteps;
 
    using ScoreType = IdentificationDataInternal::ScoreType;
    using ScoreTypes = IdentificationDataInternal::ScoreTypes;
    using ScoreTypeRef = IdentificationDataInternal::ScoreTypeRef;
 
    using ScoredProcessingResult =
      IdentificationDataInternal::ScoredProcessingResult;
 
    using AppliedProcessingStep =
      IdentificationDataInternal::AppliedProcessingStep;
    using AppliedProcessingSteps =
      IdentificationDataInternal::AppliedProcessingSteps;
 
    using Observation = IdentificationDataInternal::Observation;
    using Observations = IdentificationDataInternal::Observations;
    using ObservationRef = IdentificationDataInternal::ObservationRef;
 
    using ParentSequence = IdentificationDataInternal::ParentSequence;
    using ParentSequences = IdentificationDataInternal::ParentSequences;
    using ParentSequenceRef = IdentificationDataInternal::ParentSequenceRef;
 
    using ParentMatch = IdentificationDataInternal::ParentMatch;
    using ParentMatches = IdentificationDataInternal::ParentMatches;
 
    using IdentifiedPeptide = IdentificationDataInternal::IdentifiedPeptide;
    using IdentifiedPeptides = IdentificationDataInternal::IdentifiedPeptides;
    using IdentifiedPeptideRef =
      IdentificationDataInternal::IdentifiedPeptideRef;
 
    using IdentifiedCompound = IdentificationDataInternal::IdentifiedCompound;
    using IdentifiedCompounds = IdentificationDataInternal::IdentifiedCompounds;
    using IdentifiedCompoundRef =
      IdentificationDataInternal::IdentifiedCompoundRef;
 
    using IdentifiedOligo = IdentificationDataInternal::IdentifiedOligo;
    using IdentifiedOligos = IdentificationDataInternal::IdentifiedOligos;
    using IdentifiedOligoRef = IdentificationDataInternal::IdentifiedOligoRef;
 
    using IdentifiedMolecule = IdentificationDataInternal::IdentifiedMolecule;
 
    using PeakAnnotations = IdentificationDataInternal::PeakAnnotations;
 
    using Adducts = IdentificationDataInternal::Adducts;
    using AdductRef = IdentificationDataInternal::AdductRef;
    using AdductOpt = IdentificationDataInternal::AdductOpt;
 
    using ObservationMatch = IdentificationDataInternal::ObservationMatch;
    using ObservationMatches = IdentificationDataInternal::ObservationMatches;
    using ObservationMatchRef = IdentificationDataInternal::ObservationMatchRef;
 
    // @TODO: allow multiple sets of groups, like with parent sequences
    // ("ParentGroupSets")?
    using ObservationMatchGroup = IdentificationDataInternal::ObservationMatchGroup;
    using ObservationMatchGroups = IdentificationDataInternal::ObservationMatchGroups;
    using MatchGroupRef = IdentificationDataInternal::MatchGroupRef;
 
    using ParentGroup = IdentificationDataInternal::ParentGroup;
    using ParentGroups =
      IdentificationDataInternal::ParentGroups;
    using ParentGroupRef = IdentificationDataInternal::ParentGroupRef;
    using ParentGroupSet =
      IdentificationDataInternal::ParentGroupSet;
    using ParentGroupSets =
      IdentificationDataInternal::ParentGroupSets;
 
    using AddressLookup = std::unordered_set<uintptr_t>;
 
    struct RefTranslator {
      std::map<InputFileRef, InputFileRef> input_file_refs;
      std::map<ScoreTypeRef, ScoreTypeRef> score_type_refs;
      std::map<ProcessingSoftwareRef, ProcessingSoftwareRef> processing_software_refs;
      std::map<SearchParamRef, SearchParamRef> search_param_refs;
      std::map<ProcessingStepRef, ProcessingStepRef> processing_step_refs;
      std::map<ObservationRef, ObservationRef> observation_refs;
      std::map<ParentSequenceRef, ParentSequenceRef> parent_sequence_refs;
      std::map<IdentifiedPeptideRef, IdentifiedPeptideRef> identified_peptide_refs;
      std::map<IdentifiedOligoRef, IdentifiedOligoRef> identified_oligo_refs;
      std::map<IdentifiedCompoundRef, IdentifiedCompoundRef> identified_compound_refs;
      std::map<AdductRef, AdductRef> adduct_refs;
      std::map<ObservationMatchRef, ObservationMatchRef> observation_match_refs;
 
      bool allow_missing = false;
 
      IdentifiedMolecule translate(IdentifiedMolecule old) const;
 
      ObservationMatchRef translate(ObservationMatchRef old) const;
 
    };
 
    IdentificationData():
      current_step_ref_(processing_steps_.end()), no_checks_(false)
    {
    }
 
    IdentificationData(const IdentificationData& other);
 
    IdentificationData& operator=(const IdentificationData& other);
 
    IdentificationData(IdentificationData&& other) noexcept;
 
    IdentificationData& operator=(IdentificationData&& other) noexcept;
 
    InputFileRef registerInputFile(const InputFile& file);
 
    ProcessingSoftwareRef registerProcessingSoftware(
      const ProcessingSoftware& software);
 
    SearchParamRef registerDBSearchParam(const DBSearchParam& param);
 
    ProcessingStepRef registerProcessingStep(const ProcessingStep&
                                                 step);
 
    ProcessingStepRef registerProcessingStep(
      const ProcessingStep& step, SearchParamRef search_ref);
 
    ScoreTypeRef registerScoreType(const ScoreType& score);
 
    ObservationRef registerObservation(const Observation& obs);
 
    ParentSequenceRef registerParentSequence(const ParentSequence& parent);
 
    void registerParentGroupSet(const ParentGroupSet& groups);
 
    IdentifiedPeptideRef registerIdentifiedPeptide(const IdentifiedPeptide&
                                                   peptide);
 
    IdentifiedCompoundRef registerIdentifiedCompound(const IdentifiedCompound&
                                                     compound);
 
    IdentifiedOligoRef registerIdentifiedOligo(const IdentifiedOligo& oligo);
 
    AdductRef registerAdduct(const AdductInfo& adduct);
 
    ObservationMatchRef registerObservationMatch(const ObservationMatch& match);
 
    MatchGroupRef registerObservationMatchGroup(const ObservationMatchGroup& group);
 
    const InputFiles& getInputFiles() const
    {
      return input_files_;
    }
 
    const ProcessingSoftwares& getProcessingSoftwares() const
    {
      return processing_softwares_;
    }
 
    const ProcessingSteps& getProcessingSteps() const
    {
      return processing_steps_;
    }
 
    const DBSearchParams& getDBSearchParams() const
    {
      return db_search_params_;
    }
 
    const DBSearchSteps& getDBSearchSteps() const
    {
      return db_search_steps_;
    }
 
    const ScoreTypes& getScoreTypes() const
    {
      return score_types_;
    }
 
    const Observations& getObservations() const
    {
      return observations_;
    }
 
    const ParentSequences& getParentSequences() const
    {
      return parents_;
    }
 
    const ParentGroupSets& getParentGroupSets() const
    {
      return parent_groups_;
    }
 
    const IdentifiedPeptides& getIdentifiedPeptides() const
    {
      return identified_peptides_;
    }
 
    const IdentifiedCompounds& getIdentifiedCompounds() const
    {
      return identified_compounds_;
    }
 
    const IdentifiedOligos& getIdentifiedOligos() const
    {
      return identified_oligos_;
    }
 
    const Adducts& getAdducts() const
    {
      return adducts_;
    }
 
    const ObservationMatches& getObservationMatches() const
    {
      return observation_matches_;
    }
 
    const ObservationMatchGroups& getObservationMatchGroups() const
    {
      return observation_match_groups_;
    }
 
    void addScore(ObservationMatchRef match_ref, ScoreTypeRef score_ref,
                  double value);
 
    void setCurrentProcessingStep(ProcessingStepRef step_ref);
 
    ProcessingStepRef getCurrentProcessingStep();
 
    void clearCurrentProcessingStep();
 
    std::vector<ObservationMatchRef> getBestMatchPerObservation(ScoreTypeRef score_ref,
                                                                bool require_score = false) const;
    // @TODO: this currently doesn't take molecule type into account - should it?
 
    std::pair<ObservationMatchRef, ObservationMatchRef> getMatchesForObservation(ObservationRef obs_ref) const;
 
    template <typename PredicateType>
    void removeObservationMatchesIf(PredicateType&& func)
    {
      auto count = observation_matches_.size();
      removeFromSetIf_(observation_matches_, func);
      if (count != observation_matches_.size()) cleanup();
    }
 
    template <typename PredicateType>
    void removeParentSequencesIf(PredicateType&& func)
    {
      auto count = parents_.size();
      removeFromSetIf_(parents_, func);
      if (count != parents_.size()) cleanup();
    }
 
    template <typename PredicateType>
    void applyToObservations(PredicateType&& func)
    {
      for (auto it = observations_.begin(); it != observations_.end(); ++it)
        observations_.modify(it, func);
    }
 
    ScoreTypeRef findScoreType(const String& score_name) const;
 
    void calculateCoverages(bool check_molecule_length = false);
 
    void cleanup(bool require_observation_match = true,
                 bool require_identified_sequence = true,
                 bool require_parent_match = true,
                 bool require_parent_group = false,
                 bool require_match_group = false);
 
    bool empty() const;
 
    RefTranslator merge(const IdentificationData& other);
 
    void swap(IdentificationData& other);
 
    void clear();
 
    template <class ScoredProcessingResults>
    ScoreTypeRef pickScoreType(const ScoredProcessingResults& container,
                               bool all_elements = false, bool any_score = false) const
    {
      std::map<ScoreTypeRef, Size> score_counts;
 
      if (any_score)
      {
        for (const auto& element : container)
        {
          for (const auto& step : element.steps_and_scores)
          {
            for (const auto& pair : step.scores)
            {
              score_counts[pair.first]++;
            }
          }
        }
      }
      else
      {
        for (const auto& element : container)
        {
          auto score_info = element.getMostRecentScore();
          if (std::get<2>(score_info)) // check success indicator
          {
            ScoreTypeRef score_ref = *std::get<1>(score_info); // unpack the option
            if (!all_elements) return score_ref;
            score_counts[score_ref]++; // elements are zero-initialized
          }
        }
      }
      if (score_counts.empty()) return score_types_.end();
      auto pos = max_element(score_counts.begin(), score_counts.end());
      // @TODO: break ties according to some criterion
      return pos->first;
    }
 
    void setMetaValue(const ObservationMatchRef ref, const String& key, const DataValue& value);
 
    void setMetaValue(const ObservationRef ref, const String& key, const DataValue& value);
 
    void setMetaValue(const IdentifiedMolecule& var, const String& key, const DataValue& value);
 
    // @TODO: add overloads for other data types derived from MetaInfoInterface
 
    void removeMetaValue(const ObservationMatchRef ref, const String& key);
 
  protected:
 
    // containers:
    InputFiles input_files_;
    ProcessingSoftwares processing_softwares_;
    ProcessingSteps processing_steps_;
    DBSearchParams db_search_params_;
    // @TODO: store SearchParamRef inside ProcessingStep? (may not be required
    // for many processing steps)
    DBSearchSteps db_search_steps_;
    ScoreTypes score_types_;
    Observations observations_;
    ParentSequences parents_;
    ParentGroupSets parent_groups_;
    IdentifiedPeptides identified_peptides_;
    IdentifiedCompounds identified_compounds_;
    IdentifiedOligos identified_oligos_;
    Adducts adducts_;
    ObservationMatches observation_matches_;
    ObservationMatchGroups observation_match_groups_;
 
    ProcessingStepRef current_step_ref_;
 
    bool no_checks_;
 
    // look-up tables for fast checking of reference validity:
    AddressLookup observation_lookup_;
    AddressLookup parent_lookup_;
    // @TODO: just use one "identified_molecule_lookup_" for all molecule types?
    AddressLookup identified_peptide_lookup_;
    AddressLookup identified_compound_lookup_;
    AddressLookup identified_oligo_lookup_;
    AddressLookup observation_match_lookup_;
 
    void checkScoreTypes_(const std::map<ScoreTypeRef, double>& scores) const;
 
    void checkAppliedProcessingSteps_(const AppliedProcessingSteps&
                                      steps_and_scores) const;
 
    void checkParentMatches_(const ParentMatches& matches,
                             MoleculeType expected_type) const;
 
    void mergeScoredProcessingResults_(ScoredProcessingResult& result,
                                       const ScoredProcessingResult& other,
                                       const RefTranslator& trans);
 
    template <typename ElementType>
    struct ModifyMultiIndexAddProcessingStep;
 
    template <typename ElementType>
    struct ModifyMultiIndexAddScore;
 
    template <typename ElementType>
    struct ModifyMultiIndexRemoveParentMatches;
 
    template <typename ContainerType, typename ElementType>
    typename ContainerType::iterator insertIntoMultiIndex_(ContainerType& container, const ElementType& element);
 
    template <typename ContainerType, typename ElementType>
    typename ContainerType::iterator insertIntoMultiIndex_(
      ContainerType& container, const ElementType& element,
      AddressLookup& lookup);
 
  };
 
}