OpenMS
ElutionModelFitter.h
Go to the documentation of this file.
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: Hendrik Weisser $
6 // $Authors: Hendrik Weisser $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
15 
16 namespace OpenMS
17 {
23  class OPENMS_DLLAPI ElutionModelFitter :
24  public DefaultParamHandler
25  {
26 
27  public:
30 
32  ~ElutionModelFitter() override;
33 
45  void fitElutionModels(FeatureMap& features);
46 
47  protected:
50 
52  double calculateFitQuality_(const TraceFitter* fitter,
53  const MassTraces& traces);
54 
57  Feature& feature, double region_start,
58  double region_end, bool asymmetric,
59  double area_limit, double check_boundaries);
60  };
61 }
62 
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:66
Helper class for fitting elution models to features.
Definition: ElutionModelFitter.h:25
FeatureFinderAlgorithmPickedHelperStructs::MassTraces MassTraces
Definition: ElutionModelFitter.h:49
void fitAndValidateModel_(TraceFitter *fitter, MassTraces &traces, Feature &feature, double region_start, double region_end, bool asymmetric, double area_limit, double check_boundaries)
Helper function to fit (and validate) a model for one set of mass traces.
ElutionModelFitter()
Default constructor.
~ElutionModelFitter() override
Destructor.
void fitElutionModels(FeatureMap &features)
Fit models of elution profiles to all features (and validate them)
double calculateFitQuality_(const TraceFitter *fitter, const MassTraces &traces)
Calculate quality of model fit (mean relative error)
FeatureFinderAlgorithmPickedHelperStructs::MassTrace MassTrace
Definition: ElutionModelFitter.h:48
A container for features.
Definition: FeatureMap.h:80
An LC-MS feature.
Definition: Feature.h:46
Abstract fitter for RT profile fitting.
Definition: TraceFitter.h:38
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19
Helper struct for mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:54
Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:85