OpenMS: MzCalibration.h Source File

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MzCalibration.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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4 // Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
5 // ETH Zurich, and Freie Universitaet Berlin 2002-2020.
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Chris Bielow $
32 // $Authors: Juliane Schmachtenberg $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/QC/QCBase.h>
38
39 #include <OpenMS/DATASTRUCTURES/String.h>
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 String name_;
93 };
94 }
95
96
OpenMS::QCBase
This class serves as an abstract base class for all QC classes.
Definition: QCBase.h:52
QCBase.h
OpenMS::MzCalibration::mz_raw_
double mz_raw_
Definition: MzCalibration.h:89
OpenMS::MSExperiment
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
OpenMS::QCBase::Status
Storing a status of available/needed inputs (i.e. a set of Requires) as UInt64.
Definition: QCBase.h:118
String.h
OpenMS::MzCalibration
QC metric calculating (un)calibrated m/z error.
Definition: MzCalibration.h:58
OpenMS::FeatureMap
A container for features.
Definition: FeatureMap.h:95
OpenMS::PeptideIdentification
Represents the peptide hits for a spectrum.
Definition: PeptideIdentification.h:62
OpenMS::QCBase::SpectraMap
Map to find a spectrum via its NativeID.
Definition: QCBase.h:75
OpenMS::MzCalibration::no_mzml_
bool no_mzml_
Definition: MzCalibration.h:91
OpenMS::MzCalibration::name_
String name_
Definition: MzCalibration.h:92
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::MzCalibration::mz_ref_
double mz_ref_
Definition: MzCalibration.h:90
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46