IncludeExcludeTarget.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: Hannes Roest $
// $Authors: Andreas Bertsch $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/METADATA/CVTermList.h>
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperimentHelper.h>
#include <OpenMS/CONCEPT/HashUtils.h>
 
#include <functional>
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI IncludeExcludeTarget :
    public CVTermList
  {
 
public:
 
    typedef TargetedExperimentHelper::Configuration Configuration;
    typedef TargetedExperimentHelper::RetentionTime RetentionTime;
 
    IncludeExcludeTarget();
 
    IncludeExcludeTarget(const IncludeExcludeTarget & rhs);
 
    ~IncludeExcludeTarget() override;
 
    IncludeExcludeTarget & operator=(const IncludeExcludeTarget & rhs);
 
    void setName(const String & name);
 
    const String & getName() const;
 
    void setPeptideRef(const String & peptide_ref);
 
    const String & getPeptideRef() const;
 
    void setCompoundRef(const String & compound_ref);
 
    const String & getCompoundRef() const;
 
    void setPrecursorMZ(double mz);
 
    double getPrecursorMZ() const;
 
    void setPrecursorCVTermList(const CVTermList & list);
 
    void addPrecursorCVTerm(const CVTerm & cv_term);
 
    const CVTermList & getPrecursorCVTermList() const;
 
    void setProductMZ(double mz);
 
    double getProductMZ() const;
 
    void setProductCVTermList(const CVTermList & list);
 
    void addProductCVTerm(const CVTerm & cv_term);
 
    const CVTermList & getProductCVTermList() const;
 
    void setInterpretations(const std::vector<CVTermList> & interpretations);
 
    const std::vector<CVTermList> & getInterpretations() const;
 
    void addInterpretation(const CVTermList & interpretation);
 
    void setConfigurations(const std::vector<Configuration> & configuration);
 
    const std::vector<Configuration> & getConfigurations() const;
 
    void addConfiguration(const Configuration & configuration);
 
    void setPrediction(const CVTermList & prediction);
 
    void addPredictionTerm(const CVTerm & prediction);
 
    const CVTermList & getPrediction() const;
 
    void setRetentionTime(RetentionTime rt);
 
    const RetentionTime & getRetentionTime() const;
 
    bool operator==(const IncludeExcludeTarget & rhs) const;
 
    bool operator!=(const IncludeExcludeTarget & rhs) const;
 
protected:
 
    void updateMembers_();
 
    String name_;
 
    double precursor_mz_;
 
    CVTermList precursor_cv_terms_;
 
    double product_mz_;
 
    CVTermList product_cv_terms_;
 
    std::vector<CVTermList> interpretation_list_;
 
    String peptide_ref_;
 
    String compound_ref_;
 
    std::vector<Configuration> configurations_;
 
    CVTermList prediction_;
 
    RetentionTime rts_;
 
  };
} // namespace OpenMS
 
namespace std
{
  template <>
  struct hash<OpenMS::IncludeExcludeTarget>
  {
    std::size_t operator()(const OpenMS::IncludeExcludeTarget& t) const noexcept
    {
      std::size_t seed = 0;
 
      // Hash CVTermList base class
      OpenMS::hash_combine(seed, OpenMS::hashCVTermList(t));
 
      // Hash name_
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(t.getName()));
 
      // Hash precursor_mz_ and precursor_cv_terms_
      OpenMS::hash_combine(seed, OpenMS::hash_float(t.getPrecursorMZ()));
      OpenMS::hash_combine(seed, OpenMS::hashCVTermList(t.getPrecursorCVTermList()));
 
      // Hash product_mz_ and product_cv_terms_
      OpenMS::hash_combine(seed, OpenMS::hash_float(t.getProductMZ()));
      OpenMS::hash_combine(seed, OpenMS::hashCVTermList(t.getProductCVTermList()));
 
      // Hash interpretation_list_
      for (const auto& interp : t.getInterpretations())
      {
        OpenMS::hash_combine(seed, OpenMS::hashCVTermList(interp));
      }
 
      // Hash peptide_ref_ and compound_ref_
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(t.getPeptideRef()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(t.getCompoundRef()));
 
      // Hash configurations_
      for (const auto& config : t.getConfigurations())
      {
        OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(config.contact_ref));
        OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(config.instrument_ref));
        OpenMS::hash_combine(seed, OpenMS::hashCVTermList(config));
        for (const auto& validation : config.validations)
        {
          OpenMS::hash_combine(seed, OpenMS::hashCVTermList(validation));
        }
      }
 
      // Hash prediction_
      OpenMS::hash_combine(seed, OpenMS::hashCVTermList(t.getPrediction()));
 
      // Hash rts_ (RetentionTime)
      const auto& rt = t.getRetentionTime();
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(rt.software_ref));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(rt.retention_time_unit)));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(rt.retention_time_type)));
      OpenMS::hash_combine(seed, OpenMS::hash_int(rt.isRTset() ? 1 : 0));
      if (rt.isRTset())
      {
        OpenMS::hash_combine(seed, OpenMS::hash_float(rt.getRT()));
      }
      OpenMS::hash_combine(seed, OpenMS::hashCVTermListInterface(rt));
 
      return seed;
    }
  };
} // namespace std