FeatureFinderAlgorithmPickedHelperStructs::MassTrace Struct Reference

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

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

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 Peak1D *	max_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])