OpenMS  2.4.0
RTSimulation.h
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31 // $Maintainer: Timo Sachsenberg$
32 // $Authors: Stephan Aiche, Chris Bielow$
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34 
35 #pragma once
36 
40 
41 namespace OpenMS
42 {
54  class OPENMS_DLLAPI RTSimulation :
55  public DefaultParamHandler
56  {
57 
58 
59 public:
63 
65  RTSimulation();
66 
69 
71  RTSimulation(const RTSimulation& source);
72 
74  ~RTSimulation() override;
76 
78  RTSimulation& operator=(const RTSimulation& source);
79 
85  void predictRT(SimTypes::FeatureMapSim& features);
86 
90  void predictContaminantsRT(SimTypes::FeatureMapSim&);
91 
95  bool isRTColumnOn() const;
96 
98  void wrapSVM(std::vector<AASequence>& peptide_sequences, std::vector<double>& predicted_retention_times);
99 
100  SimTypes::SimCoordinateType getGradientTime() const;
101 
103  void createExperiment(SimTypes::MSSimExperiment& experiment);
104 
105 private:
107  void setDefaultParams_();
108 
110  void noRTColumn_(SimTypes::FeatureMapSim&);
111 
113  void smoothRTDistortion_(SimTypes::MSSimExperiment& experiment);
114 
122  void calculateMT_(SimTypes::FeatureMapSim& features, std::vector<double>& predicted_retention_times);
123 
124  void getChargeContribution_(Map<String, double>& q_cterm,
125  Map<String, double>& q_nterm,
126  Map<String, double>& q_aa_basic,
127  Map<String, double>& q_aa_acidic);
128 
129  // MEMBERS:
130 
131  // Name of the svm model file
133 
136 
138 
143 
146 
151 
156 
157 protected:
160 
162  void updateMembers_() override;
163 
164  };
165 
166 }
167 
A more convenient string class.
Definition: String.h:57
OpenMS::String rt_model_file_
Definition: RTSimulation.h:132
A container for features.
Definition: FeatureMap.h:93
SimTypes::MutableSimRandomNumberGeneratorPtr rnd_gen_
Random number generator.
Definition: RTSimulation.h:159
boost::shared_ptr< SimRandomNumberGenerator > MutableSimRandomNumberGeneratorPtr
Definition: SimTypes.h:174
double egh_variance_scale_
EGH sigma scale parameter of the lorentzian variation.
Definition: RTSimulation.h:155
Simulates/Predicts retention times for peptides or peptide separation.
Definition: RTSimulation.h:54
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
SimTypes::SimCoordinateType gradient_min_
gradient ranges
Definition: RTSimulation.h:140
double egh_tau_location_
EGH tau value.
Definition: RTSimulation.h:148
double egh_variance_location_
EGH sigma value.
Definition: RTSimulation.h:153
SimTypes::SimCoordinateType rt_sampling_rate_
bin size in rt dimension
Definition: RTSimulation.h:145
SimTypes::SimCoordinateType gradient_max_
Maximal observed gradient time.
Definition: RTSimulation.h:142
SimTypes::SimCoordinateType total_gradient_time_
Total gradient time.
Definition: RTSimulation.h:135
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
double egh_tau_scale_
EGH tau scale parameter of the lorentzian variation.
Definition: RTSimulation.h:150
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:91
Map class based on the STL map (containing several convenience functions)
Definition: Map.h:50