OpenMS
FeatureFinderAlgorithmPickedHelperStructs::MassTrace Struct Reference

Helper struct for mass traces used in FeatureFinderAlgorithmPicked. More...

#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>

Collaboration diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTrace:
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Public Member Functions

ConvexHull2D getConvexhull () const
 determines the convex hull of the trace More...
 
void updateMaximum ()
 Sets the maximum to the highest contained peak of the trace. More...
 
double getAvgMZ () const
 Returns the average m/z of all peaks in this trace (weighted by intensity) More...
 
bool isValid () const
 Checks if this Trace is valid (has more than 2 points) More...
 

Public Attributes

const Peak1Dmax_peak
 Maximum peak pointer. More...
 
double max_rt
 RT of maximum peak. More...
 
double theoretical_int
 Theoretical intensity value (scaled to [0,1]) More...
 
std::vector< std::pair< double, const Peak1D * > > peaks
 Contained peaks (pair of RT and pointer to peak) More...
 

Detailed Description

Helper struct for mass traces used in FeatureFinderAlgorithmPicked.

Member Function Documentation

◆ getAvgMZ()

double getAvgMZ ( ) const

Returns the average m/z of all peaks in this trace (weighted by intensity)

◆ getConvexhull()

ConvexHull2D getConvexhull ( ) const

determines the convex hull of the trace

◆ isValid()

bool isValid ( ) const

Checks if this Trace is valid (has more than 2 points)

◆ updateMaximum()

void updateMaximum ( )

Sets the maximum to the highest contained peak of the trace.

Member Data Documentation

◆ max_peak

const Peak1D* max_peak

Maximum peak pointer.

◆ max_rt

double max_rt

RT of maximum peak.

◆ peaks

std::vector<std::pair<double, const Peak1D*> > peaks

Contained peaks (pair of RT and pointer to peak)

◆ theoretical_int

double theoretical_int

Theoretical intensity value (scaled to [0,1])