OpenMS
MultiplexFilteredMSExperiment.h
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1 // Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Lars Nilse $
6 // $Authors: Lars Nilse $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
13 
14 #include <vector>
15 #include <algorithm>
16 #include <iostream>
17 
18 namespace OpenMS
19 {
26  class OPENMS_DLLAPI MultiplexFilteredMSExperiment
27  {
28  public:
33 
37  void addPeak(const MultiplexFilteredPeak& peak);
38 
42  MultiplexFilteredPeak getPeak(size_t i) const;
43 
47  double getMZ(size_t i) const;
48 
52  std::vector<double> getMZ() const;
53 
57  double getRT(size_t i) const;
58 
62  std::vector<double> getRT() const;
63 
67  size_t size() const;
68 
75  void writeDebugOutput(const MSExperiment& exp_picked, const String& debug_out) const;
76 
77  private:
81  std::vector<MultiplexFilteredPeak> result_;
82 
83  };
84 
85 }
86 
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:46
data structure storing all peaks (and optionally their raw data points) of an experiment correspondin...
Definition: MultiplexFilteredMSExperiment.h:27
void addPeak(const MultiplexFilteredPeak &peak)
adds a single peak to the results
double getRT(size_t i) const
returns RT of a single peak
std::vector< MultiplexFilteredPeak > result_
peaks which passed the peak pattern filter
Definition: MultiplexFilteredMSExperiment.h:81
size_t size() const
returns number of peaks in the result
MultiplexFilteredPeak getPeak(size_t i) const
returns a single peak from the results
void writeDebugOutput(const MSExperiment &exp_picked, const String &debug_out) const
write all peaks to a consensusXML file
double getMZ(size_t i) const
returns m/z of a single peak
std::vector< double > getRT() const
returns RT of all peaks
std::vector< double > getMZ() const
returns m/z positions of all peaks
data structure storing a single peak that passed all filters
Definition: MultiplexFilteredPeak.h:44
A more convenient string class.
Definition: String.h:34
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19