DataQuery.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 $
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#pragma once
 
#include <OpenMS/METADATA/ID/MetaData.h>
 
#include <boost/optional.hpp>
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    struct DataQuery: public MetaInfoInterface
    {
      String data_id;
 
      // @TODO: make this non-optional (i.e. required)?
      boost::optional<InputFileRef> input_file_opt;
 
      double rt, mz; // position
 
      explicit DataQuery(
        const String& data_id,
        boost::optional<InputFileRef> input_file_opt = boost::none,
        double rt = std::numeric_limits<double>::quiet_NaN(),
        double mz = std::numeric_limits<double>::quiet_NaN()):
        data_id(data_id), input_file_opt(input_file_opt), rt(rt), mz(mz)
      {
      }
 
      DataQuery(const DataQuery& other) = default;
 
      // ignore RT and m/z for comparisons to avoid issues with rounding:
      bool operator<(const DataQuery& other) const
      {
        // can't compare references directly, so compare addresses:
        const String* sp = input_file_opt ? &(**input_file_opt) : nullptr;
        const String* o_sp = other.input_file_opt ? &(**other.input_file_opt) :
          nullptr;
        return std::tie(sp, data_id) < std::tie(o_sp, other.data_id);
      }
 
      // ignore RT and m/z for comparisons to avoid issues with rounding:
      bool operator==(const DataQuery& other) const
      {
        return std::tie(input_file_opt, data_id) ==
          std::tie(other.input_file_opt, other.data_id);
      }
 
      // @TODO: do we need an "experiment label" (used e.g. in pepXML)?
      // if yes, should it be stored here or together with the input file?
    };
 
    typedef std::set<DataQuery> DataQueries;
    typedef IteratorWrapper<DataQueries::iterator> DataQueryRef;
 
  }
}