30 #include "../../massspectrum/massspectrum.h"
31 #include "../../mzrange.h"
32 #include "../../peptide/peptidefragmention.h"
33 #include "../../processing/filters/filterchargedeconvolution.h"
34 #include "../../processing/filters/filterexclusionmz.h"
35 #include "../../processing/filters/filterresample.h"
36 #include "../peptideisotopespectrummatch.h"
59 unsigned int parent_charge);
64 double getIntensityOfMatchedIon(
PeptideIon ion_type);
68 double getTotalIntensity()
const;
73 double getTotalIntensityOfMatchedIons()
const;
77 std::size_t getNumberOfMatchedIons()
const;
84 std::size_t countMatchedIonComplementPairs()
const;
88 double getTotalIntensityOfMatchedIonComplementPairs()
const;
91 std::pair<pappso::PeakIonIsotopeMatch, pappso::PeakIonIsotopeMatch>> &
92 getPeakIonPairs()
const;
97 double getMatchedMzDiffMean()
const;
102 double getMatchedMzDiffSd()
const;
108 double getMaxIntensityMatchedIonComplementPairPrecursorMassDelta()
const;
114 std::size_t getMaxConsecutiveIon(
PeptideIon ion_type);
118 std::size_t getAaSequenceCoverage(
PeptideIon ion_type);
123 std::size_t getComplementPairsAaSequenceCoverage();
125 double getMaxIntensityPeakIonMatch(
PeptideIon ion_type)
const;
128 double getIonPairPrecursorMassDelta(
129 const std::pair<pappso::PeakIonIsotopeMatch, pappso::PeakIonIsotopeMatch>
151 unsigned int m_parentCharge = 1;
154 std::pair<pappso::PeakIonIsotopeMatch, pappso::PeakIonIsotopeMatch>>
157 double m_matchedMzDiffMean = 0;
158 double m_matchedMzDiffMedian = 0;
159 double m_matchedMzDiffSd = 0;
Class to represent a mass spectrum.
std::vector< std::pair< pappso::PeakIonIsotopeMatch, pappso::PeakIonIsotopeMatch > > m_peakIonPairs
std::shared_ptr< FilterChargeDeconvolution > msp_filterChargeDeconvolution
std::shared_ptr< FilterResampleKeepGreater > msp_filterKeepGreater
std::shared_ptr< FilterMzExclusion > msp_filterMzExclusion
double m_precursorTheoreticalMz
std::list< PeptideIon > m_ionList
std::shared_ptr< PeptideIsotopeSpectrumMatch > msp_peptideSpectrumMatch
PrecisionPtr m_ms2precision
pappso::PeptideSp msp_peptide
double m_precursorTheoreticalMass
double m_spectrumSumIntensity
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
PeptideIon
PeptideIon enum defines all types of ions (Nter or Cter)
std::shared_ptr< const Peptide > PeptideSp