FeatureFinderAlgorithmPickedHelperStructs::MassTrace< PeakType > Struct Template Reference

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

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

List of all members.

Public Member Functions
ConvexHull2D	getConvexhull () const
	determines the convex hull of the trace
void	updateMaximum ()
	Sets the maximum to the highest contained peak of the trace.
DoubleReal	getAvgMZ () const
	Returns the average m/z of all peaks in this trace (weighted by intensity).
bool	isValid () const
	Checks if this Trace is valid (has more than 2 points).
Public Attributes
const PeakType *	max_peak
	Maximum peak pointer.
DoubleReal	max_rt
	RT of maximum peak.
DoubleReal	theoretical_int
	Theoretical intensity value (scaled to [0,1]).
std::vector< std::pair < DoubleReal, const PeakType * > >	peaks
	Contained peaks (pair of RT and pointer to peak).

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Detailed Description

template<class PeakType>
struct OpenMS::FeatureFinderAlgorithmPickedHelperStructs::MassTrace< PeakType >

Helper struct for mass traces used in FeatureFinderAlgorithmPicked.

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Member Function Documentation

DoubleReal getAvgMZ

(

)

const [inline]

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

References OpenMS::Math::sum().

ConvexHull2D getConvexhull

(

)

const [inline]

determines the convex hull of the trace

References ConvexHull2D::addPoints().

bool isValid

(

)

const [inline]

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

Referenced by FeatureFinderAlgorithmPicked< PeakType, FeatureType >::cropFeature_(), and FeatureFinderAlgorithmPicked< PeakType, FeatureType >::extendMassTraces_().

void updateMaximum

(

)

[inline]

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

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Member Data Documentation

const PeakType* max_peak

Maximum peak pointer.

DoubleReal max_rt

RT of maximum peak.

std::vector<std::pair<DoubleReal, const PeakType *> > peaks

Contained peaks (pair of RT and pointer to peak).

Referenced by FeatureFinderAlgorithmPicked< PeakType, FeatureType >::checkFeatureQuality_(), GaussTraceFitter< PeakType >::computeTheoretical(), EGHTraceFitter< PeakType >::computeTheoretical(), FeatureFinderAlgorithmPicked< PeakType, FeatureType >::cropFeature_(), FeatureFinderAlgorithmPicked< PeakType, FeatureType >::extendMassTrace_(), FeatureFinderAlgorithmPicked< PeakType, FeatureType >::extendMassTraces_(), GaussTraceFitter< PeakType >::jacobian_(), EGHTraceFitter< PeakType >::jacobian_(), GaussTraceFitter< PeakType >::residual_(), and EGHTraceFitter< PeakType >::residual_().

DoubleReal theoretical_int

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

Referenced by GaussTraceFitter< PeakType >::computeTheoretical(), EGHTraceFitter< PeakType >::computeTheoretical(), FeatureFinderAlgorithmPicked< PeakType, FeatureType >::cropFeature_(), GaussTraceFitter< PeakType >::getGnuplotFormula(), EGHTraceFitter< PeakType >::getGnuplotFormula(), GaussTraceFitter< PeakType >::jacobian_(), EGHTraceFitter< PeakType >::jacobian_(), GaussTraceFitter< PeakType >::residual_(), and EGHTraceFitter< PeakType >::residual_().