OpenMS
PeakIntensityPredictor.h
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35 
36 #pragma once
37 
40 
41 namespace OpenMS
42 {
43 
64  class OPENMS_DLLAPI PeakIntensityPredictor
65  {
66 
67 public:
68 
70 
76 
78  double predict(const AASequence & sequence);
79 
88  double predict(const AASequence & sequence, std::vector<double> & add_info);
89 
91  std::vector<double> predict(const std::vector<AASequence> & sequences);
92 
102  std::vector<double> predict(const std::vector<AASequence> & sequences, std::vector<std::vector<double> > & add_info);
103 
104 private:
105 
107  double map_(const std::vector<double> & data);
109  Size findWinner_(const std::vector<double> & data);
111  std::vector<double> calculateAddInfo_(const std::vector<double> & data);
112 
138  std::vector<double> getPropertyVector_(const AASequence & sequence);
139 
142 
146  PeakIntensityPredictor & operator=(const PeakIntensityPredictor & peakIntensityPredictor);
147 
148  };
149 
150 } // namespace OpenMS
151 
Representation of a peptide/protein sequence.
Definition: AASequence.h:112
Trained Local Linear Map (LLM) model for peak intensity prediction.
Definition: LocalLinearMap.h:57
Predict peak heights of peptides based on Local Linear Map model.
Definition: PeakIntensityPredictor.h:65
double predict(const AASequence &sequence, std::vector< double > &add_info)
Returns predicted peak heights (intensities) of a single peptide.
LocalLinearMap llm_
Local Linear Map model.
Definition: PeakIntensityPredictor.h:141
std::vector< double > getPropertyVector_(const AASequence &sequence)
Calculates an array of properties for an amino acid sequence.
double predict(const AASequence &sequence)
Returns predicted peak heights (intensities) of a single peptide.
PeakIntensityPredictor(const PeakIntensityPredictor &llmModel)
copy constructor not implemented => private
double map_(const std::vector< double > &data)
calculate and return predicted value based on given LocalLinearMap model for corresponding aaindex va...
Size findWinner_(const std::vector< double > &data)
find winning prototype
std::vector< double > predict(const std::vector< AASequence > &sequences)
Returns predicted peak heights (intensities) of several peptides.
std::vector< double > calculateAddInfo_(const std::vector< double > &data)
calculate assignments of peptides to cluster and the corresponding error
std::vector< double > predict(const std::vector< AASequence > &sequences, std::vector< std::vector< double > > &add_info)
Returns predicted peak heights (intensities) of several peptides.
virtual ~PeakIntensityPredictor()
destructor
PeakIntensityPredictor & operator=(const PeakIntensityPredictor &peakIntensityPredictor)
assignment operator not implemented => private
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48