OpenMS
PeakIntegrator.h
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1 // Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Douglas McCloskey, Pasquale Domenico Colaianni $
6 // $Authors: Douglas McCloskey, Pasquale Domenico Colaianni $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
11 #include <OpenMS/config.h> // OPENMS_DLLAPI
19 
20 namespace OpenMS
21 {
46  class OPENMS_DLLAPI PeakIntegrator :
47  public DefaultParamHandler
48  {
49 public:
53  ~PeakIntegrator() override;
54 
59  struct PeakArea
60  {
64  double area = 0.0;
68  double height = 0.0;
72  double apex_pos = 0.0;
77  };
79 
85  {
89  double area = 0.0;
93  double height = 0.0;
94  };
96 
103  {
107  double width_at_5 = 0.0;
111  double width_at_10 = 0.0;
115  double width_at_50 = 0.0;
119  double start_position_at_5 = 0.0;
123  double start_position_at_10 = 0.0;
127  double start_position_at_50 = 0.0;
131  double end_position_at_5 = 0.0;
135  double end_position_at_10 = 0.0;
139  double end_position_at_50 = 0.0;
143  double total_width = 0.0;
157  double tailing_factor = 0.0;
167  double asymmetry_factor = 0.0;
172  double slope_of_baseline = 0.0;
177  double baseline_delta_2_height = 0.0;
181  Int points_across_baseline = 0;
185  Int points_across_half_height = 0;
186  };
188 
196  static constexpr const char* INTEGRATION_TYPE_INTENSITYSUM = "intensity_sum";
198  static constexpr const char* INTEGRATION_TYPE_TRAPEZOID = "trapezoid";
200  static constexpr const char* INTEGRATION_TYPE_SIMPSON = "simpson";
202  static constexpr const char* BASELINE_TYPE_BASETOBASE = "base_to_base";
204  static constexpr const char* BASELINE_TYPE_VERTICALDIVISION = "vertical_division";
206  static constexpr const char* BASELINE_TYPE_VERTICALDIVISION_MIN = "vertical_division_min";
208  static constexpr const char* BASELINE_TYPE_VERTICALDIVISION_MAX = "vertical_division_max";
210 
230  const MSChromatogram& chromatogram, const double left, const double right
231  ) const;
232 
253  ) const;
254 
274  const MSSpectrum& spectrum, const double left, const double right
275  ) const;
276 
296  const MSSpectrum& spectrum, MSSpectrum::ConstIterator& left, MSSpectrum::ConstIterator& right
297  ) const;
298 
324  const MSChromatogram& chromatogram, const double left, const double right,
325  const double peak_apex_pos
326  ) const;
327 
354  const double peak_apex_pos
355  ) const;
356 
382  const MSSpectrum& spectrum, const double left, const double right,
383  const double peak_apex_pos
384  ) const;
385 
411  const MSSpectrum& spectrum, MSSpectrum::ConstIterator& left, MSSpectrum::ConstIterator& right,
412  const double peak_apex_pos
413  ) const;
414 
435  const MSChromatogram& chromatogram, const double left, const double right,
436  const double peak_height, const double peak_apex_pos
437  ) const;
438 
460  const double peak_height, const double peak_apex_pos
461  ) const;
462 
483  const MSSpectrum& spectrum, const double left, const double right,
484  const double peak_height, const double peak_apex_pos
485  ) const;
486 
507  const MSSpectrum& spectrum, MSSpectrum::ConstIterator& left, MSSpectrum::ConstIterator& right,
508  const double peak_height, const double peak_apex_pos
509  ) const;
510 
512 
513 protected:
514  void updateMembers_() override;
515 
516  template <typename PeakContainerT>
517  PeakArea integratePeak_(const PeakContainerT& pc, double left, double right) const
518  {
519  OPENMS_PRECONDITION(left <= right, "Left peak boundary must be smaller than right boundary!") // otherwise the code below will segfault (due to PosBegin/PosEnd)
520  PeakContainerT emg_pc;
521  const PeakContainerT& p = EMGPreProcess_(pc, emg_pc, left, right);
522 
523  std::function<double(const double, const double)>
524  compute_peak_area_trapezoid = [&p](const double left, const double right)
525  {
526  double peak_area { 0.0 };
527  for (typename PeakContainerT::ConstIterator it = p.PosBegin(left); it != p.PosEnd(right) - 1; ++it)
528  {
529  peak_area += ((it + 1)->getPos() - it->getPos()) * ((it->getIntensity() + (it + 1)->getIntensity()) / 2.0);
530  }
531  return peak_area;
532  };
533 
534  std::function<double(const double, const double)>
535  compute_peak_area_intensity_sum = [&p](const double left, const double right)
536  {
537  // OPENMS_LOG_WARN << "WARNING: intensity_sum method is being used." << std::endl;
538  double peak_area { 0.0 };
539  for (typename PeakContainerT::ConstIterator it = p.PosBegin(left); it != p.PosEnd(right); ++it)
540  {
541  peak_area += it->getIntensity();
542  }
543  return peak_area;
544  };
545 
546  PeakArea pa;
547  pa.apex_pos = (left + right) / 2; // initial estimate, to avoid apex being outside of [left,right]
548  UInt n_points = std::distance(p.PosBegin(left), p.PosEnd(right));
549  for (auto it = p.PosBegin(left); it != p.PosEnd(right); ++it) //OMS_CODING_TEST_EXCLUDE
550  {
551  pa.hull_points.push_back(DPosition<2>(it->getPos(), it->getIntensity()));
552  if (pa.height < it->getIntensity())
553  {
554  pa.height = it->getIntensity();
555  pa.apex_pos = it->getPos();
556  }
557  }
558 
559  if (integration_type_ == INTEGRATION_TYPE_TRAPEZOID)
560  {
561  if (n_points >= 2)
562  {
563  pa.area = compute_peak_area_trapezoid(left, right);
564  }
565  }
566  else if (integration_type_ == INTEGRATION_TYPE_SIMPSON)
567  {
568  if (n_points == 2)
569  {
570  OPENMS_LOG_WARN << std::endl << "PeakIntegrator::integratePeak:"
571  "number of points is 2, falling back to `trapezoid`." << std::endl;
572  pa.area = compute_peak_area_trapezoid(left, right);
573  }
574  else if (n_points > 2)
575  {
576  if (n_points % 2)
577  {
578  pa.area = simpson_(p.PosBegin(left), p.PosEnd(right));
579  }
580  else
581  {
582  double areas[4] = {-1.0, -1.0, -1.0, -1.0};
583  areas[0] = simpson_(p.PosBegin(left), p.PosEnd(right) - 1); // without last point
584  areas[1] = simpson_(p.PosBegin(left) + 1, p.PosEnd(right)); // without first point
585  if (p.begin() <= p.PosBegin(left) - 1)
586  {
587  areas[2] = simpson_(p.PosBegin(left) - 1, p.PosEnd(right)); // with one more point on the left
588  }
589  if (p.PosEnd(right) < p.end())
590  {
591  areas[3] = simpson_(p.PosBegin(left), p.PosEnd(right) + 1); // with one more point on the right
592  }
593  UInt valids = 0;
594  for (const auto& area : areas)
595  {
596  if (area != -1.0)
597  {
598  pa.area += area;
599  ++valids;
600  }
601  }
602  pa.area /= valids;
603  }
604  }
605  }
606  else if (integration_type_ == INTEGRATION_TYPE_INTENSITYSUM)
607  {
608  pa.area = compute_peak_area_intensity_sum(left, right);
609  }
610  else
611  {
612  throw Exception::InvalidParameter(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "Please set a valid value for the parameter \"integration_type\".");
613  }
614 
615  return pa;
616  }
617 
618 
619 
620  template <typename PeakContainerT>
622  const PeakContainerT& pc, double left, double right,
623  const double peak_apex_pos
624  ) const
625  {
626  PeakContainerT emg_pc;
627  const PeakContainerT& p = EMGPreProcess_(pc, emg_pc, left, right);
628 
629  const double int_l = p.PosBegin(left)->getIntensity();
630  const double int_r = (p.PosEnd(right) - 1)->getIntensity();
631  const double delta_int = int_r - int_l;
632  const double delta_pos = (p.PosEnd(right) - 1)->getPos() - p.PosBegin(left)->getPos();
633  const double min_int_pos = int_r <= int_l ? (p.PosEnd(right) - 1)->getPos() : p.PosBegin(left)->getPos();
634  const double delta_int_apex = std::fabs(delta_int) * std::fabs(min_int_pos - peak_apex_pos) / delta_pos;
635  double area {0.0};
636  double height {0.0};
637  if (baseline_type_ == BASELINE_TYPE_BASETOBASE)
638  {
639  height = std::min(int_r, int_l) + delta_int_apex;
640  if (integration_type_ == INTEGRATION_TYPE_TRAPEZOID || integration_type_ == INTEGRATION_TYPE_SIMPSON)
641  {
642  // formula for calculating the background using the trapezoidal rule
643  // area = intensity_min*delta_pos + 0.5*delta_int*delta_pos;
644  area = delta_pos * (std::min(int_r, int_l) + 0.5 * std::fabs(delta_int));
645  }
646  else if (integration_type_ == INTEGRATION_TYPE_INTENSITYSUM)
647  {
648  // calculate the background using an estimator of the form
649  // y = mx + b
650  // where x = rt or mz, m = slope, b = left intensity
651  // sign of delta_int will determine line direction
652  // area += delta_int / delta_pos * (it->getPos() - left) + int_l;
653  double pos_sum = 0.0; // rt or mz
654  for (auto it = p.PosBegin(left); it != p.PosEnd(right); ++it) //OMS_CODING_TEST_EXCLUDE
655  {
656  pos_sum += it->getPos();
657  }
658  UInt n_points = std::distance(p.PosBegin(left), p.PosEnd(right));
659 
660  // We construct the background area as the sum of a rectangular part
661  // and a triangle on top. The triangle is constructed as the sum of the
662  // line's y value at each sampled point: \sum_{i=0}^{n} (x_i - x_0) * m
663  const double rectangle_area = n_points * int_l;
664  const double slope = delta_int / delta_pos;
665  const double triangle_area = (pos_sum - n_points * p.PosBegin(left)->getPos()) * slope;
666  area = triangle_area + rectangle_area;
667  }
668  }
669  else if (baseline_type_ == BASELINE_TYPE_VERTICALDIVISION || baseline_type_ == BASELINE_TYPE_VERTICALDIVISION_MIN)
670  {
671  height = std::min(int_r, int_l);
672  if (integration_type_ == INTEGRATION_TYPE_TRAPEZOID || integration_type_ == INTEGRATION_TYPE_SIMPSON)
673  {
674  area = delta_pos * std::min(int_r, int_l);
675  }
676  else if (integration_type_ == INTEGRATION_TYPE_INTENSITYSUM)
677  {
678  area = std::min(int_r, int_l) * std::distance(p.PosBegin(left), p.PosEnd(right));;
679  }
680  }
681  else if (baseline_type_ == BASELINE_TYPE_VERTICALDIVISION_MAX)
682  {
683  height = std::max(int_r, int_l);
684  if (integration_type_ == INTEGRATION_TYPE_TRAPEZOID || integration_type_ == INTEGRATION_TYPE_SIMPSON)
685  {
686  area = delta_pos * std::max(int_r, int_l);
687  }
688  else if (integration_type_ == INTEGRATION_TYPE_INTENSITYSUM)
689  {
690  area = std::max(int_r, int_l) * std::distance(p.PosBegin(left), p.PosEnd(right));
691  }
692  }
693  else
694  {
695  throw Exception::InvalidParameter(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "Please set a valid value for the parameter \"baseline_type\".");
696  }
697  PeakBackground pb;
698  pb.area = area;
699  pb.height = height;
700  return pb;
701  }
702 
717  template <typename PeakContainerConstIteratorT>
718  double simpson_(PeakContainerConstIteratorT it_begin, PeakContainerConstIteratorT it_end) const
719  {
720  double integral = 0.0;
721  for (auto it = it_begin + 1; it < it_end - 1; it = it + 2) //OMS_CODING_TEST_EXCLUDE
722  {
723  const double h = it->getPos() - (it - 1)->getPos();
724  const double k = (it + 1)->getPos() - it->getPos();
725  const double y_h = (it - 1)->getIntensity();
726  const double y_0 = it->getIntensity();
727  const double y_k = (it + 1)->getIntensity();
728  integral += (1.0 / 6.0) * (h + k) * ((2.0 - k / h) * y_h + (pow(h + k, 2) / (h * k)) * y_0 + (2.0 - h / k) * y_k);
729  }
730  return integral;
731  }
732 
733 
734  template <typename PeakContainerT>
736  const PeakContainerT& pc, double left, double right,
737  const double peak_height, const double peak_apex_pos
738  ) const
739  {
740  PeakShapeMetrics psm;
741 
742  if (pc.empty()) return psm; // return all '0'
743 
744  // enforce order: left <= peakapex <= right
745  if (!(left <= peak_apex_pos && peak_apex_pos <= right)) throw Exception::InvalidRange(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION);
746 
747  PeakContainerT emg_pc;
748  const PeakContainerT& p = EMGPreProcess_(pc, emg_pc, left, right);
749 
750  typename PeakContainerT::ConstIterator it_PosBegin_l = p.PosBegin(left);
751  typename PeakContainerT::ConstIterator it_PosEnd_apex = p.PosBegin(peak_apex_pos); // if peak_apex_pos is correct, this will get the underlying iterator
752  typename PeakContainerT::ConstIterator it_PosEnd_r = p.PosEnd(right); // past the end. Do not dereference (might be the true .end())
753  for (auto it = it_PosBegin_l; it != it_PosEnd_r; ++it) //OMS_CODING_TEST_EXCLUDE
754  {
755  // points across the peak
756  ++(psm.points_across_baseline);
757  if (it->getIntensity() >= 0.5 * peak_height)
758  {
760  }
761  }
762  // positions at peak heights
763  psm.start_position_at_5 = findPosAtPeakHeightPercent_(it_PosBegin_l, it_PosEnd_apex, p.end(), peak_height, 0.05, true);
764  psm.start_position_at_10 = findPosAtPeakHeightPercent_(it_PosBegin_l, it_PosEnd_apex, p.end(), peak_height, 0.1, true);
765  psm.start_position_at_50 = findPosAtPeakHeightPercent_(it_PosBegin_l, it_PosEnd_apex, p.end(), peak_height, 0.5, true);
766  psm.end_position_at_5 = findPosAtPeakHeightPercent_(it_PosEnd_apex, it_PosEnd_r, p.end(), peak_height, 0.05, false);
767  psm.end_position_at_10 = findPosAtPeakHeightPercent_(it_PosEnd_apex, it_PosEnd_r, p.end(), peak_height, 0.1, false);
768  psm.end_position_at_50 = findPosAtPeakHeightPercent_(it_PosEnd_apex, it_PosEnd_r, p.end(), peak_height, 0.5, false);
769  // peak widths
773  psm.total_width = (p.PosEnd(right) - 1)->getPos() - p.PosBegin(left)->getPos();
774  psm.slope_of_baseline = (p.PosEnd(right) - 1)->getIntensity() - p.PosBegin(left)->getIntensity();
775  if (peak_height != 0.0) // avoid division by zero
776  {
777  psm.baseline_delta_2_height = psm.slope_of_baseline / peak_height;
778  }
779  // Source of tailing_factor and asymmetry_factor formulas:
780  // USP 40 - NF 35 The United States Pharmacopeia and National Formulary - Supplementary
781 
782  // Can only compute if start and peak apex are different
783  if (psm.start_position_at_5 != peak_apex_pos)
784  {
785  psm.tailing_factor = psm.width_at_5 / (2*(peak_apex_pos - psm.start_position_at_5));
786  }
787  if (psm.start_position_at_10 != peak_apex_pos)
788  {
789  psm.asymmetry_factor = (psm.end_position_at_10 - peak_apex_pos) / (peak_apex_pos - psm.start_position_at_10);
790  }
791  return psm;
792  }
793 
794 
795 
816  template <typename PeakContainerConstIteratorT>
818  PeakContainerConstIteratorT it_left, // must not be past the end
819  PeakContainerConstIteratorT it_right, // might be past the end
820  PeakContainerConstIteratorT it_end, // definitely past-the-end
821  const double peak_height,
822  const double percent,
823  const bool is_left_half) const
824  {
825  // no points in range
826  if (it_left == it_end) throw Exception::InvalidRange(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION);
827 
828  // only one point in range
829  if (it_left == it_right) return it_left->getPos();
830 
831  const double percent_intensity = peak_height * percent;
832  PeakContainerConstIteratorT closest;
833  if (is_left_half)
834  {
835  closest = it_left;
836  for (
837  PeakContainerConstIteratorT it = it_left;
838  it < it_right && it->getIntensity() <= percent_intensity;
839  closest = it++
840  ) {}
841  }
842  else // right half; search from right to left
843  {
844  closest = it_right - 1; // make sure we can deference it
845  for (
846  PeakContainerConstIteratorT it = it_right - 1;
847  it >= it_left && it->getIntensity() <= percent_intensity;
848  closest = it--
849  ) {}
850  }
851  return closest->getPos();
852  }
853 
854 private:
860 
864  String integration_type_ = INTEGRATION_TYPE_INTENSITYSUM;
869  String baseline_type_ = BASELINE_TYPE_BASETOBASE;
871 
873  bool fit_EMG_;
875 
876 
890  template <typename PeakContainerT>
891  const PeakContainerT& EMGPreProcess_(
892  const PeakContainerT& pc,
893  PeakContainerT& emg_pc,
894  double& left,
895  double& right
896  ) const
897  {
898  if (fit_EMG_)
899  {
900  emg_.fitEMGPeakModel(pc, emg_pc, left, right);
901  left = emg_pc.front().getPos();
902  right = emg_pc.back().getPos();
903  return emg_pc;
904  }
905  return pc;
906  }
907  };
908 }
#define OPENMS_LOG_WARN
Macro if a warning, a piece of information which should be read by the user, should be logged.
Definition: LogStream.h:444
std::vector< PointType > PointArrayType
Definition: ConvexHull2D.h:50
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:66
Compute the area, background and shape metrics of a peak.
Definition: EmgGradientDescent.h:40
void fitEMGPeakModel(const PeakContainerT &input_peak, PeakContainerT &output_peak, const double left_pos=0.0, const double right_pos=0.0) const
Fit the given peak (either MSChromatogram or MSSpectrum) to the EMG peak model.
Exception indicating that an invalid parameter was handed over to an algorithm.
Definition: Exception.h:316
Invalid range exception.
Definition: Exception.h:257
The representation of a chromatogram.
Definition: MSChromatogram.h:30
ContainerType::const_iterator ConstIterator
Non-mutable iterator.
Definition: MSChromatogram.h:66
The representation of a 1D spectrum.
Definition: MSSpectrum.h:44
ContainerType::const_iterator ConstIterator
Non-mutable iterator.
Definition: MSSpectrum.h:110
Management and storage of parameters / INI files.
Definition: Param.h:44
Compute the area, background and shape metrics of a peak.
Definition: PeakIntegrator.h:48
Int points_across_half_height
Definition: PeakIntegrator.h:185
bool fit_EMG_
Enable/disable EMG peak model fitting.
Definition: PeakIntegrator.h:873
PeakArea integratePeak(const MSChromatogram &chromatogram, const double left, const double right) const
Compute the area of a peak contained in a MSChromatogram.
double apex_pos
Definition: PeakIntegrator.h:72
ConvexHull2D::PointArrayType hull_points
Definition: PeakIntegrator.h:76
PeakBackground estimateBackground_(const PeakContainerT &pc, double left, double right, const double peak_apex_pos) const
Definition: PeakIntegrator.h:621
PeakArea integratePeak(const MSChromatogram &chromatogram, MSChromatogram::ConstIterator &left, MSChromatogram::ConstIterator &right) const
Compute the area of a peak contained in a MSChromatogram.
double width_at_5
Definition: PeakIntegrator.h:107
Int points_across_baseline
Definition: PeakIntegrator.h:181
PeakShapeMetrics calculatePeakShapeMetrics(const MSSpectrum &spectrum, MSSpectrum::ConstIterator &left, MSSpectrum::ConstIterator &right, const double peak_height, const double peak_apex_pos) const
Calculate peak's shape metrics.
double width_at_50
Definition: PeakIntegrator.h:115
double end_position_at_50
Definition: PeakIntegrator.h:139
double findPosAtPeakHeightPercent_(PeakContainerConstIteratorT it_left, PeakContainerConstIteratorT it_right, PeakContainerConstIteratorT it_end, const double peak_height, const double percent, const bool is_left_half) const
Find the position (RT/MZ) at a given percentage of peak's height.
Definition: PeakIntegrator.h:817
double baseline_delta_2_height
Definition: PeakIntegrator.h:177
EmgGradientDescent emg_
Definition: PeakIntegrator.h:874
double height
Definition: PeakIntegrator.h:68
double end_position_at_10
Definition: PeakIntegrator.h:135
double simpson_(PeakContainerConstIteratorT it_begin, PeakContainerConstIteratorT it_end) const
Simpson's rule algorithm.
Definition: PeakIntegrator.h:718
~PeakIntegrator() override
Destructor.
PeakShapeMetrics calculatePeakShapeMetrics(const MSChromatogram &chromatogram, MSChromatogram::ConstIterator &left, MSChromatogram::ConstIterator &right, const double peak_height, const double peak_apex_pos) const
Calculate peak's shape metrics.
PeakShapeMetrics calculatePeakShapeMetrics_(const PeakContainerT &pc, double left, double right, const double peak_height, const double peak_apex_pos) const
Definition: PeakIntegrator.h:735
PeakBackground estimateBackground(const MSSpectrum &spectrum, MSSpectrum::ConstIterator &left, MSSpectrum::ConstIterator &right, const double peak_apex_pos) const
Estimate the background of a peak contained in a MSSpectrum.
double width_at_10
Definition: PeakIntegrator.h:111
PeakArea integratePeak(const MSSpectrum &spectrum, MSSpectrum::ConstIterator &left, MSSpectrum::ConstIterator &right) const
Compute the area of a peak contained in a MSSpectrum.
double total_width
Definition: PeakIntegrator.h:143
PeakShapeMetrics calculatePeakShapeMetrics(const MSChromatogram &chromatogram, const double left, const double right, const double peak_height, const double peak_apex_pos) const
Calculate peak's shape metrics.
double end_position_at_5
Definition: PeakIntegrator.h:131
void updateMembers_() override
This method is used to update extra member variables at the end of the setParameters() method.
double start_position_at_50
Definition: PeakIntegrator.h:127
void getDefaultParameters(Param &params)
double tailing_factor
Definition: PeakIntegrator.h:157
PeakShapeMetrics calculatePeakShapeMetrics(const MSSpectrum &spectrum, const double left, const double right, const double peak_height, const double peak_apex_pos) const
Calculate peak's shape metrics.
double slope_of_baseline
Definition: PeakIntegrator.h:172
PeakBackground estimateBackground(const MSChromatogram &chromatogram, const double left, const double right, const double peak_apex_pos) const
Estimate the background of a peak contained in a MSChromatogram.
const PeakContainerT & EMGPreProcess_(const PeakContainerT &pc, PeakContainerT &emg_pc, double &left, double &right) const
Fit the peak to the EMG model.
Definition: PeakIntegrator.h:891
double start_position_at_10
Definition: PeakIntegrator.h:123
PeakArea integratePeak(const MSSpectrum &spectrum, const double left, const double right) const
Compute the area of a peak contained in a MSSpectrum.
double asymmetry_factor
Definition: PeakIntegrator.h:167
double start_position_at_5
Definition: PeakIntegrator.h:119
double area
Definition: PeakIntegrator.h:64
PeakBackground estimateBackground(const MSSpectrum &spectrum, const double left, const double right, const double peak_apex_pos) const
Estimate the background of a peak contained in a MSSpectrum.
PeakBackground estimateBackground(const MSChromatogram &chromatogram, MSChromatogram::ConstIterator &left, MSChromatogram::ConstIterator &right, const double peak_apex_pos) const
Estimate the background of a peak contained in a MSChromatogram.
PeakArea integratePeak_(const PeakContainerT &pc, double left, double right) const
Definition: PeakIntegrator.h:517
PeakIntegrator()
Constructor.
Definition: PeakIntegrator.h:60
Definition: PeakIntegrator.h:85
Definition: PeakIntegrator.h:103
A more convenient string class.
Definition: String.h:34
int Int
Signed integer type.
Definition: Types.h:72
unsigned int UInt
Unsigned integer type.
Definition: Types.h:64
#define OPENMS_PRECONDITION(condition, message)
Precondition macro.
Definition: openms/include/OpenMS/CONCEPT/Macros.h:94
const double k
Definition: Constants.h:132
const double h
Definition: Constants.h:141
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19