OpenMS
SplineInterpolatedPeaks.h
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31 // $Maintainer: Lars Nilse $
32 // $Authors: Lars Nilse $
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34 
35 #pragma once
36 
40 
41 #include <vector>
42 
43 namespace OpenMS
44 {
59 class OPENMS_DLLAPI SplineInterpolatedPeaks
60 {
61  public:
68  SplineInterpolatedPeaks(const std::vector<double>& pos, const std::vector<double>& intensity);
69 
74  SplineInterpolatedPeaks(const MSSpectrum& raw_spectrum);
75 
80  SplineInterpolatedPeaks(const MSChromatogram& raw_chromatogram);
81 
86 
90  double getPosMin() const;
91 
95  double getPosMax() const;
96 
104  size_t size() const;
105 
109  class OPENMS_DLLAPI Navigator
110  {
111  public:
118  Navigator(const std::vector<SplinePackage> * packages, double posMax, double scaling);
119 
124 
129 
134  double eval(double pos);
135 
143  double getNextPos(double pos);
144 
145  private:
146 
150  const std::vector<SplinePackage> * packages_;
151 
156 
160  double pos_max_;
161 
172  };
173 
188 
189  private:
190 
193 
197  double pos_min_;
198  double pos_max_;
199 
203  std::vector<SplinePackage> packages_;
204 
208  void init_(const std::vector<double>& pos, const std::vector<double>& intensity);
209 
210 
211 };
212 
213 }
214 
The representation of a chromatogram.
Definition: MSChromatogram.h:57
The representation of a 1D spectrum.
Definition: MSSpectrum.h:70
iterator class for access of spline packages
Definition: SplineInterpolatedPeaks.h:110
double getNextPos(double pos)
returns the next sensible m/z (or RT) position for scanning through a spectrum (or chromatogram) (fas...
Navigator()
constructor (for pyOpenMS)
size_t last_package_
index of spline package last accessed
Definition: SplineInterpolatedPeaks.h:155
double pos_step_width_scaling_
scaling of the step width
Definition: SplineInterpolatedPeaks.h:171
const std::vector< SplinePackage > * packages_
list of spline packages to be accessed
Definition: SplineInterpolatedPeaks.h:150
Navigator(const std::vector< SplinePackage > *packages, double posMax, double scaling)
constructor of iterator
double eval(double pos)
returns spline interpolated intensity at this position (fast access since we can start search from la...
double pos_max_
m/z (or RT) limits of the spectrum (or chromatogram)
Definition: SplineInterpolatedPeaks.h:160
Data structure for spline interpolation of MS1 spectra and chromatograms.
Definition: SplineInterpolatedPeaks.h:60
SplineInterpolatedPeaks(const MSSpectrum &raw_spectrum)
constructor taking an MSSpectrum (and an optional scaling factor for the m/z step width)
SplineInterpolatedPeaks::Navigator getNavigator(double scaling=0.7)
returns an iterator for access of spline packages
double getPosMax() const
returns the maximum m/z (or RT) of the spectrum
size_t size() const
Get number of spline packages found during initialization.
SplineInterpolatedPeaks(const std::vector< double > &pos, const std::vector< double > &intensity)
constructor taking two vectors (and an optional scaling factor for the m/z (or RT) step width)
void init_(const std::vector< double > &pos, const std::vector< double > &intensity)
section common for all constructors
SplineInterpolatedPeaks(const MSChromatogram &raw_chromatogram)
constructor taking an MSChromatogram (and an optional scaling factor for the RT step width)
std::vector< SplinePackage > packages_
set of spline packages each interpolating in a certain m/z (or RT) range
Definition: SplineInterpolatedPeaks.h:203
SplineInterpolatedPeaks()
hide default C'tor
double pos_max_
Definition: SplineInterpolatedPeaks.h:198
double getPosMin() const
returns the minimum m/z (or RT) of the spectrum
double pos_min_
m/z (or RT) limits of the spectrum
Definition: SplineInterpolatedPeaks.h:197
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48