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MetaProSIPDecomposition Class Reference

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 (bool use_N15, const AASequence &peptide)
 
static IsotopePatterns calculateIsotopePatternsFor15NRange (const AASequence &peptide, Size additional_isotopes=5)
 
static IsotopePatterns calculateIsotopePatternsFor15NRangeOfAveraginePeptide (double mass)
 
static IsotopePatterns calculateIsotopePatternsFor13CRangeOfAveraginePeptide (double mass)
 

Member Function Documentation

static Int calculateDecompositionWeightsIsotopicPatterns ( Size  n_bins,
const vector< double > &  isotopic_intensities,
const IsotopePatterns patterns,
MapRateToScoreType map_rate_to_decomposition_weight,
SIPPeptide sip_peptide 
)
inlinestatic
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 AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().

Referenced by TOPPMetaProSIP::main_().

static IsotopePatterns calculateIsotopePatternsFor13CRangeOfAveraginePeptide ( double  mass)
inlinestatic
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 AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().

Referenced by TOPPMetaProSIP::main_().

static IsotopePatterns calculateIsotopePatternsFor15NRangeOfAveraginePeptide ( double  mass)
inlinestatic
static Size getNumberOfLabelingElements ( bool  use_N15,
const AASequence peptide 
)
inlinestatic

OpenMS / TOPP release 2.0.0 Documentation generated on Tue Aug 25 2015 05:53:57 using doxygen 1.8.9.1