SplineSpectrum Class Reference

Data structure for spline interpolation of MS1 spectra. More...

#include <OpenMS/FILTERING/DATAREDUCTION/SplineSpectrum.h>

Classes
class	Navigator
	iterator class for access of spline packages More...

Public Member Functions
	SplineSpectrum (const std::vector< double > &mz, const std::vector< double > &intensity)
	constructor taking two vectors (and an optional scaling factor for the m/z step width) More...
	SplineSpectrum (const std::vector< double > &mz, const std::vector< double > &intensity, double scaling)
	SplineSpectrum (MSSpectrum &raw_spectrum)
	constructor taking an MSSpectrum (and an optional scaling factor for the m/z step width) More...
	SplineSpectrum (MSSpectrum &raw_spectrum, double scaling)
	~SplineSpectrum ()
	destructor More...
double	getMzMin () const
	returns the minimum m/z of the spectrum More...
double	getMzMax () const
	returns the maximum m/z of the spectrum More...
size_t	getSplineCount () const
SplineSpectrum::Navigator	getNavigator ()
	returns an iterator for access of spline packages More...

Private Member Functions
	SplineSpectrum ()
	hide default C'tor More...
void	init_ (const std::vector< double > &mz, const std::vector< double > &intensity, double scaling)
	section common for all constructors More...

Private Attributes
double	mz_min_
	m/z limits of the spectrum More...
double	mz_max_
std::vector< SplinePackage >	packages_
	set of spline packages each interpolating in a certain m/z range More...

Detailed Description

Data structure for spline interpolation of MS1 spectra.

The data structure consists of a set of splines, each interpolating the MS1 spectrum in a certain m/z range. Between these splines no raw data points exist and the spectrum intensity is identical to zero.

See also

SplinePackage

MSSpectrum

Constructor & Destructor Documentation

SplineSpectrum() [1/5]

SplineSpectrum	(	const std::vector< double > &	mz,
		const std::vector< double > &	intensity
	)

constructor taking two vectors (and an optional scaling factor for the m/z step width)

Note

Vectors are assumed to be sorted by m/z!

SplineSpectrum() [2/5]

SplineSpectrum	(	const std::vector< double > &	mz,
		const std::vector< double > &	intensity,
		double	scaling
	)

SplineSpectrum() [3/5]

SplineSpectrum

(

MSSpectrum &

raw_spectrum

)

constructor taking an MSSpectrum (and an optional scaling factor for the m/z step width)

SplineSpectrum() [4/5]

SplineSpectrum	(	MSSpectrum &	raw_spectrum,
		double	scaling
	)

~SplineSpectrum()

~SplineSpectrum

(

)

destructor

SplineSpectrum() [5/5]

SplineSpectrum ( )

private

hide default C'tor

Member Function Documentation

getMzMax()

double getMzMax

(

)

const

returns the maximum m/z of the spectrum

Referenced by SpectraMerger::averageProfileSpectra_().

getMzMin()

double getMzMin

(

)

const

returns the minimum m/z of the spectrum

Referenced by SpectraMerger::averageProfileSpectra_().

getNavigator()

SplineSpectrum::Navigator getNavigator

(

)

returns an iterator for access of spline packages

Will throw an exception if no packages were found during construction. Check using getSplineCount().

Make sure that the underlying SplineSpectrum does not run out-of-scope since the Navigator relies on its data.

Exceptions

Exception::InvalidSize

if packages is empty

Referenced by SpectraMerger::averageProfileSpectra_().

getSplineCount()

size_t getSplineCount

(

)

const

Get number of spline packages found during initialization

Note that this function should be called right after the C'tor to ensure the spectrum has some usable data to work on. In case there are no packages, a subsequent call to getNavigator() will throw an exception.

init_()

void init_ ( const std::vector< double > &  mz, const std::vector< double > &  intensity, double  scaling  )

private

section common for all constructors

Member Data Documentation

mz_max_

double mz_max_

private

mz_min_

double mz_min_

private

m/z limits of the spectrum

packages_

std::vector<SplinePackage> packages_

private

set of spline packages each interpolating in a certain m/z range