IDBoostGraph.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Julianus Pfeuffer $
// $Authors: Julianus Pfeuffer $
// --------------------------------------------------------------------------
 
#pragma once
 
// define to get timings for connected components
//#define INFERENCE_BENCH
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/METADATA/ExperimentalDesign.h>
#include <OpenMS/METADATA/ProteinIdentification.h>
#include <OpenMS/METADATA/PeptideIdentification.h>
#include <OpenMS/METADATA/PeptideIdentificationList.h>
 
#include <vector>
#include <unordered_map>
#include <queue>
 
#include <boost/function.hpp>
#include <boost/blank.hpp>
#include <boost/serialization/strong_typedef.hpp>
#include <boost/graph/adjacency_list.hpp>
#include <boost/graph/depth_first_search.hpp>
#include <boost/graph/filtered_graph.hpp>
#include <boost/graph/properties.hpp>
#include <boost/variant.hpp>
#include <boost/variant/detail/hash_variant.hpp>
#include <boost/variant/static_visitor.hpp>
 
namespace OpenMS
{
  struct ScoreToTgtDecLabelPairs;
 
  namespace Internal
  {
 
   //TODO Add OPENMS_DLLAPI everywhere
  class OPENMS_DLLAPI IDBoostGraph
  {
 
  public:
 
    // boost has a weird extra semicolon in their strong typedef
    #ifdef __clang__
    #pragma clang diagnostic push
    #pragma clang diagnostic ignored "-Wextra-semi"
    #endif
 
    BOOST_STRONG_TYPEDEF(boost::blank, PeptideCluster);
 
    struct ProteinGroup
    {
      int size = 0;
      int tgts = 0;
      double score = 0.;
    };
 
    BOOST_STRONG_TYPEDEF(String, Peptide);
 
    BOOST_STRONG_TYPEDEF(Size, RunIndex);
 
    BOOST_STRONG_TYPEDEF(int, Charge);
 
    #ifdef __clang__
    #pragma clang diagnostic pop
    #endif
 
    //typedefs
    //TODO rename ProteinGroup type since it collides with the actual OpenMS ProteinGroup
    typedef boost::variant<ProteinHit*, ProteinGroup, PeptideCluster, Peptide, RunIndex, Charge, PeptideHit*> IDPointer;
    typedef boost::variant<const ProteinHit*, const ProteinGroup*, const PeptideCluster*, const Peptide, const RunIndex, const Charge, const PeptideHit*> IDPointerConst;
    //TODO check the impact of different data structures to store nodes/edges
    // Directed graphs would make the internal computations much easier (less in/out edge checking) but boost
    // does not allow computation of "non-strongly" connected components for directed graphs, which is what we would
    // need. We can think about after/while copying to CCs, to insert it into a directed graph!
    typedef boost::adjacency_list <boost::setS, boost::vecS, boost::undirectedS, IDPointer> Graph;
    typedef std::vector<Graph> Graphs;
    typedef boost::adjacency_list <boost::setS, boost::vecS, boost::undirectedS, IDPointer> GraphConst;
 
    typedef boost::graph_traits<Graph>::vertex_descriptor vertex_t;
    typedef boost::graph_traits<Graph>::edge_descriptor edge_t;
 
    typedef std::set<IDBoostGraph::vertex_t> ProteinNodeSet;
    typedef std::set<IDBoostGraph::vertex_t> PeptideNodeSet;
 
 
    class dfs_ccsplit_visitor:
        public boost::default_dfs_visitor
    {
    public:
      dfs_ccsplit_visitor(Graphs& vgs)
          :  gs(vgs), curr_v(0), next_v(0), m()
      {}
 
      template < typename Vertex, typename Graph >
      void start_vertex(Vertex u, const Graph & tg)
      {
        gs.emplace_back();
        next_v = boost::add_vertex(tg[u], gs.back());
        m[u] = next_v;
      }
 
      template < typename Vertex, typename Graph >
      void discover_vertex(Vertex /*u*/, const Graph & /*tg*/)
      {
        curr_v = next_v;
      }
 
      template < typename Edge, typename Graph >
      void examine_edge(Edge e, const Graph & tg)
      {
        if (m.find(e.m_target) == m.end())
        {
          next_v = boost::add_vertex(tg[e.m_target], gs.back());
          m[e.m_target] = next_v;
        }
        else
        {
          next_v = m[e.m_target];
        }
 
        boost::add_edge(m[e.m_source], next_v, gs.back());
      }
 
      Graphs& gs;
      vertex_t curr_v, next_v;
      std::map<vertex_t, vertex_t> m;
    };
 
    class LabelVisitor:
        public boost::static_visitor<OpenMS::String>
    {
    public:
 
      OpenMS::String operator()(const PeptideHit* pep) const
      {
        return pep->getSequence().toString() + "_" + pep->getCharge();
      }
 
      OpenMS::String operator()(const ProteinHit* prot) const
      {
        return prot->getAccession();
      }
 
      OpenMS::String operator()(const ProteinGroup& /*protgrp*/) const
      {
        return "PG";
      }
 
      OpenMS::String operator()(const PeptideCluster& /*pc*/) const
      {
        return "PepClust";
      }
 
      OpenMS::String operator()(const Peptide& peptide) const
      {
        return peptide;
      }
 
      OpenMS::String operator()(const RunIndex& ri) const
      {
        return "rep" + String(ri);
      }
 
      OpenMS::String operator()(const Charge& chg) const
      {
        return "chg" + String(chg);
      }
 
    };
 
    template<class CharT>
    class PrintAddressVisitor:
        public boost::static_visitor<>
    {
    public:
 
      explicit PrintAddressVisitor(std::basic_ostream<CharT> stream):
          stream_(stream)
      {}
 
      void operator()(PeptideHit* pep) const
      {
        stream_ << pep->getSequence().toUnmodifiedString() << ": " << pep << std::endl;
      }
 
      void operator()(ProteinHit* prot) const
      {
        stream_ << prot->getAccession() << ": " << prot << std::endl;
      }
 
      void operator()(const ProteinGroup& /*protgrp*/) const
      {
        stream_ << "PG" << std::endl;
      }
 
      void operator()(const PeptideCluster& /*pc*/) const
      {
        stream_ << "PepClust" << std::endl;
      }
 
      void operator()(const Peptide& peptide) const
      {
        stream_ << peptide << std::endl;
      }
 
      void operator()(const RunIndex& ri) const
      {
        stream_ << "rep" << ri << std::endl;
      }
 
      void operator()(const Charge& chg) const
      {
        stream_ << "chg" << chg << std::endl;
      }
 
      std::basic_ostream<CharT> stream_;
    };
 
    class SetPosteriorVisitor:
        public boost::static_visitor<>
    {
    public:
 
      void operator()(PeptideHit* pep, double posterior) const
      {
        pep->setScore(posterior);
      }
 
      void operator()(ProteinHit* prot, double posterior) const
      {
        prot->setScore(posterior);
      }
 
      void operator()(ProteinGroup& pg, double posterior) const
      {
        pg.score = posterior;
      }
 
      // Everything else, do nothing for now
      template <class T>
      void operator()(T& /*any node type*/, double /*posterior*/) const
      {
        // do nothing
      }
 
    };
 
    class GetPosteriorVisitor:
        public boost::static_visitor<double>
    {
    public:
 
      double operator()(PeptideHit* pep) const
      {
        return pep->getScore();
      }
 
      double operator()(ProteinHit* prot) const
      {
        return prot->getScore();
      }
 
      double operator()(ProteinGroup& pg) const
      {
        return pg.score;
      }
 
      // Everything else, do nothing for now
      template <class T>
      double operator()(T& /*any node type*/) const
      {
        return -1.0;
      }
 
    };
 
    class GetScoreTgTVisitor:
    public boost::static_visitor<std::pair<double,bool>>
        {
        public:
 
          std::pair<double,bool> operator()(PeptideHit* pep) const
          {
            return {pep->getScore(), pep->getMetaValue("target_decoy").toString()[0] == 't'};
          }
 
          std::pair<double,bool> operator()(ProteinHit* prot) const
          {
            return {prot->getScore(), prot->getMetaValue("target_decoy").toString()[0] == 't'};
          }
 
          std::pair<double,bool> operator()(ProteinGroup& pg) const
          {
            return {pg.score, pg.tgts > 0};
          }
 
          // Everything else, do nothing for now
          template <class T>
          std::pair<double,bool> operator()(T& /*any node type*/) const
          {
            return {-1.0, false};
          }
    };
 
    IDBoostGraph(ProteinIdentification& proteins,
                PeptideIdentificationList& idedSpectra,
                Size use_top_psms,
                bool use_run_info,
                bool best_psms_annotated,
                const std::optional<const ExperimentalDesign>& ed = std::optional<const ExperimentalDesign>());
 
    IDBoostGraph(ProteinIdentification& proteins,
                ConsensusMap& cmap,
                Size use_top_psms,
                bool use_run_info,
                bool use_unassigned_ids,
                bool best_psms_annotated,
                const std::optional<const ExperimentalDesign>& ed = std::optional<const ExperimentalDesign>());
 
 
    //TODO think about templating to avoid wrapping to std::function
    // although we usually do long-running tasks per CC such that the extra virtual call does not matter much
    // Instead we gain type erasure.
    void applyFunctorOnCCs(const std::function<unsigned long(Graph&, unsigned int)>& functor);
    void applyFunctorOnCCsST(const std::function<void(Graph&)>& functor);
 
    void clusterIndistProteinsAndPeptides();
 
    //TODO create a new class for an extended Graph and try to reuse as much as possible
    // use inheritance or templates
    void clusterIndistProteinsAndPeptidesAndExtendGraph();
 
    void annotateIndistProteins(bool addSingletons = true);
 
    void calculateAndAnnotateIndistProteins(bool addSingletons = true);
 
    void computeConnectedComponents();
 
    void resolveGraphPeptideCentric(bool removeAssociationsInData = true);
 
 
 
    Size getNrConnectedComponents();
 
    const Graph& getComponent(Size cc);
 
    const ProteinIdentification& getProteinIDs();
 
    //TODO docu
    //void buildExtendedGraph(bool use_all_psms, std::pair<int,int> chargeRange, unsigned int nrReplicates);
 
    static void printGraph(std::ostream& out, const Graph& fg);
 
    void getUpstreamNodesNonRecursive(std::queue<vertex_t>& q, const Graph& graph, int lvl,
                                      bool stop_at_first, std::vector<vertex_t>& result);
 
    void getDownstreamNodesNonRecursive(std::queue<vertex_t>& q, const Graph& graph, int lvl,
                                        bool stop_at_first, std::vector<vertex_t>& result);
 
    void getProteinScores_(ScoreToTgtDecLabelPairs& scores_and_tgt);
    void getProteinGroupScoresAndTgtFraction(ScoreToTgtDecLabelPairs& scores_and_tgt_fraction);
    void getProteinGroupScoresAndHitchhikingTgtFraction(ScoreToTgtDecLabelPairs& scores_and_tgt_fraction);
 
  private:
 
    ProteinIdentification& protIDs_;
 
    struct SequenceToReplicateChargeVariantHierarchy;
 
 
    //TODO introduce class hierarchy:
    /*
     * IDGraph<UnderlyingIDStruc>
     *
     * - BasicGraph<>
     * - ExtendedGraphClustered<>
     * - ExtendedGraphClusteredWithRunInfo<>
     *
     * in theory extending a basic one is desirable to create the extended one. But it means we have to
     * copy/move the graph (node by node) because the nodes are of a broader boost::variant type. So we probably have to
     * duplicate code and offer a from-scratch step-wise building for the extended graph, too.
     * Note that there could be several levels of extension in the future. For now I keep everything in one
     * class by having potential storage for the broadest extended type. Differences in the underlying ID structure
     * e.g. ConsensusMap or PeptideIDs from idXML currently only have an effect during building, so I just overload
     * the constructors. In theory it would be nice to generalize on that, too, especially when we adapt to the new
     * ID data structure.
     */
 
 
    /* ----------------  Either of them is used, preferably second  --------------- */
    Graph g;
 
    Graphs ccs_;
    /* ---------------------------------------------------------------------------- */
 
    #ifdef INFERENCE_BENCH
    std::vector<std::tuple<vertex_t, vertex_t, unsigned long, double>> sizes_and_times_{1};
    #endif
 
 
    /* ----  Only used when run information was available --------- */
 
    //TODO think about preallocating it, but the number of peptide hits is not easily computed
    // since they are inside the pepIDs
    //TODO would multiple sets be better?
 
    std::unordered_map<vertex_t, Size> pepHitVtx_to_run_;
 
    Size nrPrefractionationGroups_ = 0;
 
    /* ----------------------------------------------------------- */
 
 
    vertex_t addVertexWithLookup_(const IDPointer& ptr, std::unordered_map<IDPointer, vertex_t, boost::hash<IDPointer>>& vertex_map);
    //vertex_t addVertexWithLookup_(IDPointerConst& ptr, std::unordered_map<IDPointerConst, vertex_t, boost::hash<IDPointerConst>>& vertex_map);
 
 
    void annotateIndistProteins_(const Graph& fg, bool addSingletons);
    void calculateAndAnnotateIndistProteins_(const Graph& fg, bool addSingletons);
 
    void buildGraph_(ProteinIdentification& proteins,
                    PeptideIdentificationList& idedSpectra,
                    Size use_top_psms,
                    bool best_psms_annotated = false);
 
    void buildGraph_(ProteinIdentification& proteins,
                    ConsensusMap& cmap,
                    Size use_top_psms,
                    bool use_unassigned_ids,
                    bool best_psms_annotated = false);
 
    void addPeptideIDWithAssociatedProteins_(
        PeptideIdentification& spectrum,
        std::unordered_map<IDPointer, vertex_t, boost::hash<IDPointer>>& vertex_map,
        const std::unordered_map<std::string, ProteinHit*>& accession_map,
        Size use_top_psms,
        bool best_psms_annotated);
 
    void addPeptideAndAssociatedProteinsWithRunInfo_(
        PeptideIdentification& spectrum,
        std::unordered_map<unsigned, unsigned>& indexToPrefractionationGroup,
        std::unordered_map<IDPointer, vertex_t, boost::hash<IDPointer>>& vertex_map,
        std::unordered_map<std::string, ProteinHit*>& accession_map,
        Size use_top_psms
        );
 
    void buildGraphWithRunInfo_(ProteinIdentification& proteins,
                               ConsensusMap& cmap,
                               Size use_top_psms,
                               bool use_unassigned_ids,
                               const ExperimentalDesign& ed);
 
    void buildGraphWithRunInfo_(ProteinIdentification& proteins,
                               PeptideIdentificationList& idedSpectra,
                               Size use_top_psms,
                               const ExperimentalDesign& ed);
 
 
    void resolveGraphPeptideCentric_(Graph& fg, bool removeAssociationsInData);
 
    template<class NodeType>
    void getDownstreamNodes(const vertex_t& start, const Graph& graph, std::vector<NodeType>& result)
    {
      Graph::adjacency_iterator adjIt, adjIt_end;
      boost::tie(adjIt, adjIt_end) = boost::adjacent_vertices(start, graph);
      for (;adjIt != adjIt_end; ++adjIt)
      {
        if (graph[*adjIt].type() == typeid(NodeType))
        {
          result.emplace_back(boost::get<NodeType>(graph[*adjIt]));
        }
        else if (graph[*adjIt].which() > graph[start].which())
        {
          getDownstreamNodes(*adjIt, graph, result);
        }
      }
    }
 
    template<class NodeType>
    void getUpstreamNodes(const vertex_t& start, const Graph graph, std::vector<NodeType>& result)
    {
      Graph::adjacency_iterator adjIt, adjIt_end;
      boost::tie(adjIt, adjIt_end) = boost::adjacent_vertices(start, graph);
      for (;adjIt != adjIt_end; ++adjIt)
      {
        if (graph[*adjIt].type() == typeid(NodeType))
        {
          result.emplace_back(boost::get<NodeType>(graph[*adjIt]));
        }
        else if (graph[*adjIt].which() < graph[start].which())
        {
          getUpstreamNodes(*adjIt, graph, result);
        }
      }
    }
  };
 
    bool operator==(const IDBoostGraph::ProteinGroup& lhs, const IDBoostGraph::ProteinGroup& rhs);
  } //namespace Internal
} //namespace OpenMS