| OpenMS 2.5.0

FragmentMassError.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 // $Authors: Patricia Scheil, Swenja Wagner$
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/QC/QCBase.h>
38 #include <vector>
39
40 namespace OpenMS
41 {
42 class FeatureMap;
43 class MSExperiment;
44
45 class OPENMS_DLLAPI FragmentMassError : public QCBase
46 {
47 public:
48 enum class ToleranceUnit
49 {
50 AUTO,
51 PPM,
52 DA,
53 SIZE_OF_TOLERANCEUNIT
54 };
56 static const std::string names_of_toleranceUnit[];
57
59 FragmentMassError() = default;
60
62 virtual ~FragmentMassError() = default;
63
67 struct FMEStatistics
68 {
69 double average_ppm = 0;
70 double variance_ppm = 0;
71 };
72
91 void compute(FeatureMap& fmap, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum, ToleranceUnit tolerance_unit = ToleranceUnit::AUTO, double tolerance = 20);
92
94 const String& getName() const override;
95
97 const std::vector<FMEStatistics>& getResults() const;
98
99
104 QCBase::Status requires() const override;
105
106
107 private:
109 const String name_ = "FragmentMassError";
110
112 std::vector<FMEStatistics> results_{};
113 };
114
115 } //namespace OpenMS
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::QCBase
This class serves as an abstract base class for all QC classes.
Definition: QCBase.h:52
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
OpenMS::FeatureMap
A container for features.
Definition: FeatureMap.h:95
OpenMS::QCBase::SpectraMap
Map to find a spectrum via its NativeID.
Definition: QCBase.h:75
OpenMS::FragmentMassError::ToleranceUnit
ToleranceUnit
Definition: FragmentMassError.h:48
OpenMS::FragmentMassError
Definition: FragmentMassError.h:45
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::FragmentMassError::FMEStatistics
Structure for storing results: average and variance of all FragmentMassErrors in ppm.
Definition: FragmentMassError.h:67
QCBase.h