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OpenMS
2.4.0
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void OpenMS::DIAHelpers::addIsotopes2Spec | ( | const std::vector< std::pair< double, double > > & | spec, |
std::vector< std::pair< double, double > > & | isotopeMasses, | ||
double | charge = 1. |
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given an experimental spectrum add isotope pattern.
void OpenMS::DIAHelpers::addPreisotopeWeights | ( | const std::vector< double > & | firstIsotopeMasses, |
std::vector< std::pair< double, double > > & | isotopeSpec, | ||
UInt | nrpeaks = 2 , |
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double | preIsotopePeaksWeight = -0.5 , |
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double | mannmass = 1.000482 , |
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double | charge = 1. |
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add negative pre-isotope weights to spectrum
void OpenMS::DIAHelpers::extractFirst | ( | const std::vector< std::pair< double, double > > & | peaks, |
std::vector< double > & | mass | ||
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extract first from vector of pairs
void OpenMS::DIAHelpers::extractSecond | ( | const std::vector< std::pair< double, double > > & | peaks, |
std::vector< double > & | mass | ||
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extract second from vector of pairs
void OpenMS::DIAHelpers::getAveragineIsotopeDistribution | ( | const double | product_mz, |
std::vector< std::pair< double, double > > & | isotopesSpec, | ||
const double | charge = 1. , |
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const int | nr_isotopes = 4 , |
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const double | mannmass = 1.00048 |
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get averagine distribution given mass
void OpenMS::DIAHelpers::getBYSeries | ( | const AASequence & | a, |
std::vector< double > & | bseries, | ||
std::vector< double > & | yseries, | ||
TheoreticalSpectrumGenerator const * | g, | ||
UInt | charge = 1u |
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Helper functions for the DIA scoring of OpenSWATH.
compute the b and y series masses for a given AASequence
void OpenMS::DIAHelpers::getTheorMasses | ( | const AASequence & | a, |
std::vector< double > & | masses, | ||
TheoreticalSpectrumGenerator const * | g, | ||
UInt | charge = 1u |
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for SWATH – get the theoretical b and y series masses for a sequence
void OpenMS::DIAHelpers::modifyMassesByCharge | ( | const std::vector< std::pair< double, double > > & | masses, |
std::vector< std::pair< double, double > > & | modmass, | ||
double | charge = 1. |
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modify masses by charge
[in] | modmass | [in] [out] |
void OpenMS::DIAHelpers::simulateSpectrumFromAASequence | ( | const AASequence & | aa, |
std::vector< double > & | firstIsotopeMasses, | ||
std::vector< std::pair< double, double > > & | isotopeMasses, | ||
TheoreticalSpectrumGenerator const * | g, | ||
double | charge = 1. |
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simulate spectrum from AASequence