Static Public Member Functions
static Int	calculateDecompositionWeightsIsotopicPatterns (Size n_bins, const vector< double > &isotopic_intensities, const IsotopePatterns &patterns, MapRateToScoreType &map_rate_to_decomposition_weight, SIPPeptide &sip_peptide)
	> Perform the decomposition More...

static IsotopePatterns	calculateIsotopePatternsFor13CRange (const AASequence &peptide, Size additional_isotopes=5)

static Size	getNumberOfLabelingElements (String labeling_element, const AASequence &peptide)

static IsotopePatterns	calculateIsotopePatternsFor15NRange (const AASequence &peptide, Size additional_isotopes=5)

static IsotopePatterns	calculateIsotopePatternsFor2HRange (const AASequence &peptide, Size additional_isotopes=5)

static IsotopePatterns	calculateIsotopePatternsFor18ORange (const AASequence &peptide, Size additional_isotopes=5)

static IsotopePatterns	calculateIsotopePatternsFor15NRangeOfAveraginePeptide (double mass)

static IsotopePatterns	calculateIsotopePatternsFor13CRangeOfAveraginePeptide (double mass)

static IsotopePatterns	calculateIsotopePatternsFor2HRangeOfAveraginePeptide (double mass)

static IsotopePatterns	calculateIsotopePatternsFor18ORangeOfAveraginePeptide (double mass)

Member Function Documentation

◆ calculateDecompositionWeightsIsotopicPatterns()

static Int calculateDecompositionWeightsIsotopicPatterns	(	Size	n_bins,
		const vector< double > &	isotopic_intensities,
		const IsotopePatterns &	patterns,
		MapRateToScoreType &	map_rate_to_decomposition_weight,
		SIPPeptide &	sip_peptide
	)

inlinestatic

> Perform the decomposition

References SIPPeptide::charge, SIPPeptide::mass_diff, OpenMS::Math::mean(), SIPPeptide::mz_theo, SIPPeptide::reconstruction, SIPPeptide::reconstruction_monoistopic, SIPPeptide::RR, Peak1D::setIntensity(), Peak1D::setMZ(), and NonNegativeLeastSquaresSolver::solve().

Referenced by TOPPMetaProSIP::main_().

◆ calculateIsotopePatternsFor13CRange()

static IsotopePatterns calculateIsotopePatternsFor13CRange	(	const AASequence &	peptide,
		Size	additional_isotopes = `5`
	)

inlinestatic

> Given a peptide sequence calculate the theoretical isotopic patterns given all incorporations rate (13C Version) > extend isotopic patterns by additional_isotopes to collect other element higher isotopes at 100% incorporation

References IsotopeDistribution::clear(), AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::insert(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().

Referenced by TOPPMetaProSIP::main_().

◆ calculateIsotopePatternsFor13CRangeOfAveraginePeptide()

static IsotopePatterns calculateIsotopePatternsFor13CRangeOfAveraginePeptide ( double mass )

inlinestatic

References IsotopeDistribution::clear(), CoarseIsotopePatternGenerator::estimateFromPeptideWeight(), IsotopeDistribution::getContainer(), ElementDB::getElement(), ElementDB::getInstance(), IsotopeDistribution::insert(), and Element::setIsotopeDistribution().

Referenced by TOPPMetaProSIP::main_().

◆ calculateIsotopePatternsFor15NRange()

static IsotopePatterns calculateIsotopePatternsFor15NRange	(	const AASequence &	peptide,
		Size	additional_isotopes = `5`
	)

inlinestatic

> Given a peptide sequence calculate the theoretical isotopic patterns given all incorporations rate (15C Version) > extend isotopic patterns by additional_isotopes to collect other element higher isotopes at 100% incorporation

References IsotopeDistribution::clear(), AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::insert(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().