OpenMS
FeatureFinderAlgorithmMRM.h
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1 // Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Timo Sachsenberg $
6 // $Authors: Andreas Bertsch $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
12 
13 namespace OpenMS
14 {
15  class InterpolationModel;
16 
33  class OPENMS_DLLAPI FeatureFinderAlgorithmMRM :
35  public FeatureFinderDefs
36  {
37 public:
39 
44 
49 
50 public:
51 
52  enum
53  {
55  MZ = Peak2D::MZ
56  };
57 
60 
62  void run() override;
63 
64  void run(PeakMap& input_map, FeatureMap& features, const Param& param, const FeatureMap& seeds);
65 
66 protected:
67 
68  double fitRT_(std::vector<Peak1D>& rt_input_data, std::unique_ptr<InterpolationModel>& model) const;
69 
70  //Docu in base class
71  void updateMembers_() override;
72  };
73 
74 } // namespace OpenMS
75 
Param param_
Container for current parameters.
Definition: DefaultParamHandler.h:139
Param defaults_
Container for default parameters. This member should be filled in the constructor of derived classes!
Definition: DefaultParamHandler.h:146
FeatureFinderAlgorithm for MRM experiments.
Definition: FeatureFinderAlgorithmMRM.h:36
void run(PeakMap &input_map, FeatureMap &features, const Param &param, const FeatureMap &seeds)
SpectrumType::FloatDataArrays FloatDataArrays
Definition: FeatureFinderAlgorithmMRM.h:42
FeatureFinderAlgorithm::MapType MapType
Definition: FeatureFinderAlgorithmMRM.h:40
FeatureFinderAlgorithmMRM()
default constructor
double fitRT_(std::vector< Peak1D > &rt_input_data, std::unique_ptr< InterpolationModel > &model) const
void updateMembers_() override
This method is used to update extra member variables at the end of the setParameters() method.
void run() override
Main method for actual FeatureFinder.
MapType::SpectrumType SpectrumType
Definition: FeatureFinderAlgorithmMRM.h:41
Abstract base class for FeatureFinder algorithms.
Definition: FeatureFinderAlgorithm.h:52
const MapType * map_
Input data pointer.
Definition: FeatureFinderAlgorithm.h:113
FeatureMap * features_
Output data pointer.
Definition: FeatureFinderAlgorithm.h:116
A container for features.
Definition: FeatureMap.h:80
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:45
The representation of a 1D spectrum.
Definition: MSSpectrum.h:44
std::vector< FloatDataArray > FloatDataArrays
Definition: MSSpectrum.h:96
Management and storage of parameters / INI files.
Definition: Param.h:44
@ MZ
Mass-to-charge dimension id (1 if used as a const int)
Definition: Peak2D.h:50
@ RT
Retention time dimension id (0 if used as a const int)
Definition: Peak2D.h:49
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19
@ RT
RT in seconds.
The purpose of this struct is to provide definitions of classes and typedefs which are used throughou...
Definition: FeatureFinderDefs.h:25