OpenMS
IncludeExcludeTarget.h
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1 // Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Hannes Roest $
6 // $Authors: Andreas Bertsch $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
14 
15 #include <vector>
16 
17 namespace OpenMS
18 {
26  class OPENMS_DLLAPI IncludeExcludeTarget :
27  public CVTermList
28  {
29 
30 public:
31 
34 
40 
43 
47 
50 
54  void setName(const String & name);
55 
56  const String & getName() const;
57 
58  void setPeptideRef(const String & peptide_ref);
59 
60  const String & getPeptideRef() const;
61 
62  void setCompoundRef(const String & compound_ref);
63 
64  const String & getCompoundRef() const;
65 
67  void setPrecursorMZ(double mz);
68 
69  double getPrecursorMZ() const;
70 
71  void setPrecursorCVTermList(const CVTermList & list);
72 
73  void addPrecursorCVTerm(const CVTerm & cv_term);
74 
76 
77  void setProductMZ(double mz);
78 
79  double getProductMZ() const;
80 
81  void setProductCVTermList(const CVTermList & list);
82 
83  void addProductCVTerm(const CVTerm & cv_term);
84 
86 
87  void setInterpretations(const std::vector<CVTermList> & interpretations);
88 
89  const std::vector<CVTermList> & getInterpretations() const;
90 
91  void addInterpretation(const CVTermList & interpretation);
92 
93  void setConfigurations(const std::vector<Configuration> & configuration);
94 
95  const std::vector<Configuration> & getConfigurations() const;
96 
97  void addConfiguration(const Configuration & configuration);
98 
99  void setPrediction(const CVTermList & prediction);
100 
101  void addPredictionTerm(const CVTerm & prediction);
102 
103  const CVTermList & getPrediction() const;
104 
106 
109 
114  bool operator==(const IncludeExcludeTarget & rhs) const;
115 
117  bool operator!=(const IncludeExcludeTarget & rhs) const;
119 
120 protected:
121 
123 
125 
127 
129 
130  double product_mz_;
131 
133 
134  std::vector<CVTermList> interpretation_list_;
135 
137 
139 
140  std::vector<Configuration> configurations_;
141 
143 
145 
146  };
147 }
148 
Representation of controlled vocabulary term list.
Definition: CVTermList.h:28
Representation of controlled vocabulary term.
Definition: CVTerm.h:27
This class stores a SRM/MRM transition.
Definition: IncludeExcludeTarget.h:28
const CVTermList & getProductCVTermList() const
CVTermList product_cv_terms_
Definition: IncludeExcludeTarget.h:132
std::vector< Configuration > configurations_
Definition: IncludeExcludeTarget.h:140
void setPeptideRef(const String &peptide_ref)
void addConfiguration(const Configuration &configuration)
const CVTermList & getPrecursorCVTermList() const
const RetentionTime & getRetentionTime() const
std::vector< CVTermList > interpretation_list_
Definition: IncludeExcludeTarget.h:134
IncludeExcludeTarget & operator=(const IncludeExcludeTarget &rhs)
assignment operator
IncludeExcludeTarget()
default constructor
String name_
Definition: IncludeExcludeTarget.h:124
const std::vector< CVTermList > & getInterpretations() const
bool operator!=(const IncludeExcludeTarget &rhs) const
inequality operator
String peptide_ref_
Definition: IncludeExcludeTarget.h:136
String compound_ref_
Definition: IncludeExcludeTarget.h:138
void addProductCVTerm(const CVTerm &cv_term)
void setCompoundRef(const String &compound_ref)
void setInterpretations(const std::vector< CVTermList > &interpretations)
RetentionTime rts_
Definition: IncludeExcludeTarget.h:144
TargetedExperimentHelper::Configuration Configuration
Definition: IncludeExcludeTarget.h:32
const CVTermList & getPrediction() const
bool operator==(const IncludeExcludeTarget &rhs) const
equality operator
void setPrecursorCVTermList(const CVTermList &list)
const String & getCompoundRef() const
void setName(const String &name)
~IncludeExcludeTarget() override
destructor
IncludeExcludeTarget(const IncludeExcludeTarget &rhs)
copy constructor
double precursor_mz_
Definition: IncludeExcludeTarget.h:126
void setProductCVTermList(const CVTermList &list)
const String & getPeptideRef() const
void setConfigurations(const std::vector< Configuration > &configuration)
void setPrediction(const CVTermList &prediction)
const String & getName() const
CVTermList precursor_cv_terms_
Definition: IncludeExcludeTarget.h:128
void addInterpretation(const CVTermList &interpretation)
void setRetentionTime(RetentionTime rt)
const std::vector< Configuration > & getConfigurations() const
void addPredictionTerm(const CVTerm &prediction)
void setProductMZ(double mz)
void addPrecursorCVTerm(const CVTerm &cv_term)
TargetedExperimentHelper::RetentionTime RetentionTime
Definition: IncludeExcludeTarget.h:33
CVTermList prediction_
Definition: IncludeExcludeTarget.h:142
void setPrecursorMZ(double mz)
sets the precursor mz (Q1 value)
double product_mz_
Definition: IncludeExcludeTarget.h:130
A more convenient string class.
Definition: String.h:34
This class stores a retention time structure that is used in TargetedExperiment (representing a TraML...
Definition: TargetedExperimentHelper.h:100
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:22
Definition: TargetedExperimentHelper.h:40