OpenMS  3.0.0
MzCalibration.h
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31 // $Maintainer: Chris Bielow $
32 // $Authors: Juliane Schmachtenberg $
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34 
35 #pragma once
36 
37 #include <OpenMS/QC/QCBase.h>
38 
40 
41 namespace OpenMS
42 {
43  class FeatureMap;
44  class MSExperiment;
45  class PeptideIdentification;
46 
58  class OPENMS_DLLAPI MzCalibration : public QCBase
59  {
60  public:
62  MzCalibration();
63 
65  virtual ~MzCalibration() = default;
66 
76  void compute(FeatureMap& features, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);
77 
80  Status requires() const override;
81 
83  const String& getName() const override;
84 
85  private:
87  void addMzMetaValues_(PeptideIdentification& peptide_ID, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);
88 
89  double mz_raw_;
90  double mz_ref_;
91  bool no_mzml_;
92  };
93 }
94 
95 
OpenMS::MzCalibration::no_mzml_
bool no_mzml_
Definition: MzCalibration.h:91
OpenMS::MzCalibration::mz_ref_
double mz_ref_
Definition: MzCalibration.h:90
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::MSExperiment
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:70
OpenMS::QCBase::SpectraMap
Map to find a spectrum via its NativeID.
Definition: QCBase.h:89
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::QCBase
This class serves as an abstract base class for all QC classes.
Definition: QCBase.h:54
OpenMS::FeatureMap
A container for features.
Definition: FeatureMap.h:98
OpenMS::PeptideIdentification
Represents the peptide hits for a spectrum.
Definition: PeptideIdentification.h:63
OpenMS::FlagSet
Stores and handles combinations of enum values, e.g. a set of flags as bits flipped in an UInt64.
Definition: FlagSet.h:53
String.h
OpenMS::MzCalibration
QC metric calculating (un)calibrated m/z error.
Definition: MzCalibration.h:58
OpenMS::MzCalibration::mz_raw_
double mz_raw_
Definition: MzCalibration.h:89
QCBase.h