DiaPrescore::TransitionGroupTheoreticalSpectrumCache Struct Reference

Cached transition-group-specific theoretical spectrum used by the DIA prescore. More...

#include <OpenMS/ANALYSIS/OPENSWATH/DIAPrescoring.h>

Collaboration diagram for DiaPrescore::TransitionGroupTheoreticalSpectrumCache:

Public Member Functions
void	clear ()
	Reset all cached spectrum data.

Public Attributes
std::vector< double >	mz_theor
	Theoretical fragment/isotope m/z positions used for window integration.
std::vector< double >	int_theor
	Non-negative normalized theoretical intensities used for Manhattan-style comparison.
std::vector< double >	int_theor_neg
	Signed normalized theoretical intensities including negatively weighted pre-isotope peaks.
double	neg_val = 0.0
	Lower bound used to rescale the signed dot-product score.
double	pos_val = 0.0
	Upper bound used to rescale the signed dot-product score.

Detailed Description

Cached transition-group-specific theoretical spectrum used by the DIA prescore.

Stores precomputed theoretical m/z and intensity arrays plus rescaling bounds for repeated scoring of the same transition group.

Member Function Documentation

clear()

void clear

(

)

Reset all cached spectrum data.

Clears the cached arrays and resets scaling values to zero.

Member Data Documentation

int_theor

std::vector<double> int_theor

Non-negative normalized theoretical intensities used for Manhattan-style comparison.

int_theor_neg

std::vector<double> int_theor_neg

Signed normalized theoretical intensities including negatively weighted pre-isotope peaks.

mz_theor

std::vector<double> mz_theor

Theoretical fragment/isotope m/z positions used for window integration.

neg_val

double neg_val = 0.0

Lower bound used to rescale the signed dot-product score.

pos_val

double pos_val = 0.0

Upper bound used to rescale the signed dot-product score.