MoleculeParentMatch.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Hendrik Weisser $
// $Authors: Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/METADATA/ID/ParentMolecule.h>
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    struct MoleculeParentMatch: public MetaInfoInterface
    {
      // in extraordinary cases (e.g. database searches that allow insertions/
      // deletions), the length of the identified molecule may differ from the
      // length of the subsequence in the parent; therefore, store "end_pos":
      Size start_pos, end_pos;
 
      // String instead of char so modified residues can be represented:
      String left_neighbor, right_neighbor; // neighboring sequence elements
 
      static constexpr Size UNKNOWN_POSITION = Size(-1);
      static constexpr char UNKNOWN_NEIGHBOR = 'X';
      static constexpr char LEFT_TERMINUS = '[';
      static constexpr char RIGHT_TERMINUS = ']';
 
      explicit MoleculeParentMatch(Size start_pos = UNKNOWN_POSITION,
                                   Size end_pos = UNKNOWN_POSITION,
                                   String left_neighbor = UNKNOWN_NEIGHBOR,
                                   String right_neighbor = UNKNOWN_NEIGHBOR):
        start_pos(start_pos), end_pos(end_pos), left_neighbor(left_neighbor),
        right_neighbor(right_neighbor)
      {
      }
 
      bool operator<(const MoleculeParentMatch& other) const
      {
        // positions determine neighbors - no need to compare those:
        return (std::tie(start_pos, end_pos) <
                std::tie(other.start_pos, other.end_pos));
      }
 
      bool operator==(const MoleculeParentMatch& other) const
      {
        // positions determine neighbors - no need to compare those:
        return (std::tie(start_pos, end_pos) ==
                std::tie(other.start_pos, other.end_pos));
      }
 
      bool hasValidPositions(Size molecule_length = 0, Size parent_length = 0) const
      {
        if ((start_pos == UNKNOWN_POSITION) || (end_pos == UNKNOWN_POSITION))
        {
          return false;
        }
        if (end_pos < start_pos) return false;
        if (molecule_length && (end_pos - start_pos + 1 != molecule_length))
        {
          return false;
        }
        if (parent_length && (end_pos >= parent_length)) return false;
        return true;
      }
    };
 
    typedef std::map<ParentMoleculeRef,
                     std::set<MoleculeParentMatch>> ParentMatches;
 
  }
}