DIAHelper.h File Reference

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

Go to the source code of this file.

Namespaces
	OpenMS
	Main OpenMS namespace.
	OpenMS::DIAHelpers

Functions
void	getBYSeries (const AASequence &a, std::vector< double > &bseries, std::vector< double > &yseries, TheoreticalSpectrumGenerator const *g, UInt charge=1u)
	Helper functions for the DIA scoring of OpenSWATH. More...
void	getTheorMasses (const AASequence &a, std::vector< double > &masses, TheoreticalSpectrumGenerator const *g, UInt charge=1u)
	for SWATH – get the theoretical b and y series masses for a sequence More...
void	getAveragineIsotopeDistribution (const double product_mz, std::vector< std::pair< double, double > > &isotopesSpec, const double charge=1., const int nr_isotopes=4, const double mannmass=1.00048)
	get averagine distribution given mass More...
void	simulateSpectrumFromAASequence (const AASequence &aa, std::vector< double > &firstIsotopeMasses, std::vector< std::pair< double, double > > &isotopeMasses, TheoreticalSpectrumGenerator const *g, double charge=1.)
	simulate spectrum from AASequence More...
void	modifyMassesByCharge (const std::vector< std::pair< double, double > > &masses, std::vector< std::pair< double, double > > &modmass, double charge=1.)
	modify masses by charge More...
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 pre-isotope weights to spectrum More...
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. More...
void	sortByFirst (std::vector< std::pair< double, double > > &tmp)
	sorts vector of pairs by first More...
void	extractFirst (const std::vector< std::pair< double, double > > &peaks, std::vector< double > &mass)
	extract first from vector of pairs More...
void	extractSecond (const std::vector< std::pair< double, double > > &peaks, std::vector< double > &mass)
	extract second from vector of pairs More...