OpenMS
MzCalibration.h
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31 // $Maintainer: Chris Bielow $
32 // $Authors: Juliane Schmachtenberg $
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34 
35 #pragma once
36 
38 #include <OpenMS/QC/QCBase.h>
39 
40 namespace OpenMS
41 {
42  class FeatureMap;
43  class MSExperiment;
44  class PeptideIdentification;
45 
57  class OPENMS_DLLAPI MzCalibration : public QCBase
58  {
59  public:
62 
64  virtual ~MzCalibration() = default;
65 
75  void compute(FeatureMap& features, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);
76 
79  Status requirements() const override;
80 
82  const String& getName() const override;
83 
84  private:
86  void addMzMetaValues_(PeptideIdentification& peptide_ID, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);
87 
88  double mz_raw_;
89  double mz_ref_;
90  bool no_mzml_;
91  };
92 } // namespace OpenMS
A container for features.
Definition: FeatureMap.h:106
Stores and handles combinations of enum values, e.g. a set of flags as bits flipped in an UInt64.
Definition: FlagSet.h:54
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:72
QC metric calculating (un)calibrated m/z error.
Definition: MzCalibration.h:58
void compute(FeatureMap &features, const MSExperiment &exp, const QCBase::SpectraMap &map_to_spectrum)
Writes results as meta values to the PeptideIdentification of the given FeatureMap.
void addMzMetaValues_(PeptideIdentification &peptide_ID, const MSExperiment &exp, const QCBase::SpectraMap &map_to_spectrum)
calculate the m/z values and m/z errors and add them to the PeptideIdentification
const String & getName() const override
Returns the name of the metric.
double mz_ref_
Definition: MzCalibration.h:89
double mz_raw_
Definition: MzCalibration.h:88
Status requirements() const override
virtual ~MzCalibration()=default
Destructor.
bool no_mzml_
Definition: MzCalibration.h:90
MzCalibration()
Constructor.
Represents the peptide hits for a spectrum.
Definition: PeptideIdentification.h:65
Map to find a spectrum via its NativeID.
Definition: QCBase.h:89
This class serves as an abstract base class for all QC classes.
Definition: QCBase.h:55
A more convenient string class.
Definition: String.h:60
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48