OpenMS
Loading...
Searching...
No Matches
SplineInterpolatedPeaks.h
Go to the documentation of this file.
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
14
15#include <vector>
16
17namespace OpenMS
18{
33class OPENMS_DLLAPI SplineInterpolatedPeaks
34{
35 public:
42 SplineInterpolatedPeaks(const std::vector<double>& pos, const std::vector<double>& intensity);
43
48 SplineInterpolatedPeaks(const MSSpectrum& raw_spectrum);
49
54 SplineInterpolatedPeaks(const MSChromatogram& raw_chromatogram);
55
60
64 double getPosMin() const;
65
69 double getPosMax() const;
70
78 size_t size() const;
79
83 class OPENMS_DLLAPI Navigator
84 {
85 public:
94 Navigator(const std::vector<SplinePackage>* packages, double pos_max, double scaling);
95
100
105
110 double eval(double pos);
111
119 double getNextPos(double pos);
120
121 private:
122
126 const std::vector<SplinePackage> * packages_;
127
132
136 double pos_max_;
137
148 };
149
164
165 private:
166
169
173 double pos_min_;
174 double pos_max_;
175
179 std::vector<SplinePackage> packages_;
180
184 void init_(const std::vector<double>& pos, const std::vector<double>& intensity);
185
186
187};
188
189}
190
The representation of a chromatogram.
Definition MSChromatogram.h:30
The representation of a 1D spectrum.
Definition MSSpectrum.h:44
iterator class for access of spline packages
Definition SplineInterpolatedPeaks.h:84
double getNextPos(double pos)
returns the next sensible m/z (or RT) position for scanning through a spectrum (or chromatogram) (fas...
Navigator(const std::vector< SplinePackage > *packages, double pos_max, double scaling)
constructor of iterator
Navigator()
constructor (for pyOpenMS)
size_t last_package_
index of spline package last accessed
Definition SplineInterpolatedPeaks.h:131
double pos_step_width_scaling_
scaling of the step width
Definition SplineInterpolatedPeaks.h:147
const std::vector< SplinePackage > * packages_
list of spline packages to be accessed
Definition SplineInterpolatedPeaks.h:126
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:136
Data structure for spline interpolation of MS1 spectra and chromatograms.
Definition SplineInterpolatedPeaks.h:34
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:179
SplineInterpolatedPeaks()
hide default C'tor
double pos_max_
Definition SplineInterpolatedPeaks.h:174
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:173
Main OpenMS namespace.
Definition openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19