DIAHelper.h File Reference

#include <vector>
#include <OpenMS/CHEMISTRY/AASequence.h>

Go to the source code of this file.

Namespaces
namespace	OpenMS
	Main OpenMS namespace.
namespace	OpenMS::DIAHelpers
Functions
void	getBYSeries (AASequence &a, std::vector< double > &bseries, std::vector< double > &yseries, UInt charge=1u)
	Helper functions for the DIA scoring of OpenSWATH.
void	getTheorMasses (AASequence &a, std::vector< double > &masses, UInt charge=1u)
	for SWATH -- get the theoretical b and y series masses for a sequence
void	getAveragineIsotopeDistribution (double product_mz, std::vector< std::pair< double, double > > &isotopesSpec, double charge=1., int nr_isotopes=4, double mannmass=1.00048)
	get averagine distribution given mass
void	simulateSpectrumFromAASequence (AASequence &aa, std::vector< double > &firstIsotopeMasses, std::vector< std::pair< double, double > > &isotopeMasses, double charge=1.)
	simulate spectrum from AASequence
void	modifyMassesByCharge (const std::vector< std::pair< double, double > > &masses, std::vector< std::pair< double, double > > &modmass, double charge=1.)
	modify masses by charge
void	addPreisotopeWeights (const std::vector< double > &firstIsotopeMasses, std::vector< std::pair< double, double > > &isotopeSpec, UInt nrpeaks=2, double preIsotopePeaksWeight=-0.5, double mannmass=1.000482, double charge=1.)
	add negative preisotope weights to spectrum
void	addIsotopes2Spec (const std::vector< std::pair< double, double > > &spec, std::vector< std::pair< double, double > > &isotopeMasses, double charge=1.)
	given an experimental spectrum add isotope pattern.
void	sortByFirst (std::vector< std::pair< double, double > > &tmp)
	sorts vector of pairs by first
void	extractFirst (const std::vector< std::pair< double, double > > &peaks, std::vector< double > &mass)
	extract first from vector of pairs
void	extractSecond (const std::vector< std::pair< double, double > > &peaks, std::vector< double > &mass)
	extract second from vector of pairs