OpenMS  2.8.0
SwathQC.h
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31 // $Maintainer: Chris Bielow $
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34 
35 #pragma once
36 
38 #include <OpenMS/OpenMSConfig.h>
39 
40 #include <functional>
41 #include <map>
42 #include <vector>
43 
44 namespace OpenMS
45 {
46  class String;
47  class MSSpectrum;
48  class ExperimentalSettings;
49 
50 }
51 
52 namespace OpenSwath
53 {
54 
63  class OPENMS_DLLAPI SwathQC
64  {
65  public:
66  typedef std::map<int,int> ChargeDistribution;
67 
69  SwathQC() = delete;
70 
77  SwathQC(const size_t cd_spectra, const double decon_ms1_mz_tol);
78 
79 
86  std::function<void(const OpenMS::ExperimentalSettings& es)> getExpSettingsFunc();
87 
91  std::function<void (const OpenMS::MSSpectrum&)> getSpectraProcessingFunc();
92 
93 
112  static ChargeDistribution getChargeDistribution(const std::vector<SwathMap>& swath_maps, const size_t nr_samples, const double mz_tol);
113 
114 
118  void storeJSON(const OpenMS::String& filename);
119 
124 
132  void setNrMS1Spectra(size_t nr);
133 
134 
135  protected:
136 
151  static bool isSubsampledSpectrum_(const size_t total_spec_count, const size_t subsample_count, const size_t idx);
152 
153  private:
154 
157 
161  size_t cd_spectra_;
164 
167  };
168 
169 }
170 
Description of the experimental settings.
Definition: ExperimentalSettings.h:62
The representation of a 1D spectrum.
Definition: MSSpectrum.h:70
A more convenient string class.
Definition: String.h:60
Quality Control function for OpenSwath.
Definition: SwathQC.h:64
size_t ms1_spectra_seen_
keeps track of number of spectra passed to getSpectraProcessingFunc()
Definition: SwathQC.h:166
ChargeDistribution cd_
internal ChargeDistribution which is augmented upon calling the corresponding member functions
Definition: SwathQC.h:156
size_t cd_spectra_
number of spectra to inspect for charge distribution
Definition: SwathQC.h:161
std::function< void(const OpenMS::MSSpectrum &)> getSpectraProcessingFunc()
void setNrMS1Spectra(size_t nr)
Explicitly set the number of expected MS1 spectra (for sampling charge distribution)
static ChargeDistribution getChargeDistribution(const std::vector< SwathMap > &swath_maps, const size_t nr_samples, const double mz_tol)
Sample the spectra in all MS1 Swath maps and determine all charge states.
double decon_ms1_mz_tol_
m/z tolerance for isotope deconvolution
Definition: SwathQC.h:163
size_t nr_ms1_spectra_
number of MS1 spectra expected
Definition: SwathQC.h:159
const ChargeDistribution & getChargeDistribution() const
returns the charge distribution which was internally computed by applying getSpectraProcessingFunc() ...
SwathQC()=delete
default C'tor (forbidden)
std::function< void(const OpenMS::ExperimentalSettings &es)> getExpSettingsFunc()
Returns a lambda function, which captures internal members and can be used in MSDataTransformingConsu...
std::map< int, int > ChargeDistribution
Definition: SwathQC.h:66
SwathQC(const size_t cd_spectra, const double decon_ms1_mz_tol)
CTor with arguments.
static bool isSubsampledSpectrum_(const size_t total_spec_count, const size_t subsample_count, const size_t idx)
Given a total spectrum count and a number of spectra to inspect, is the current index a candidate?
void storeJSON(const OpenMS::String &filename)
Save all internally collected data to a JSON file.
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
Definition: Scoring.h:44