Isotope distribution class. More...

#include <OpenMS/CHEMISTRY/IsotopeDistribution.h>

Public Types
typedefs
typedef std::vector< std::pair< Size, double > >	ContainerType
	container type, first holds the weight of the isotope, second the probability More...

typedef ContainerType::iterator	iterator

typedef ContainerType::iterator	Iterator

typedef ContainerType::const_iterator	const_iterator

typedef ContainerType::const_iterator	ConstIterator

typedef ContainerType::reverse_iterator	reverse_iterator

typedef ContainerType::reverse_iterator	ReverseIterator

typedef ContainerType::const_reverse_iterator	const_reverse_iterator

typedef ContainerType::const_reverse_iterator	ConstReverseIterator

Public Member Functions
Constructors and Destructors
	IsotopeDistribution ()

	IsotopeDistribution (Size max_isotope)
	Detailed constructor which sets the `max_isotope`. More...

	IsotopeDistribution (const IsotopeDistribution &isotope_distribution)
	Copy constructor. More...

virtual	~IsotopeDistribution ()
	Destructor. More...

Accessors
void	setMaxIsotope (Size max_isotope)
	sets the maximal isotope with `max_isotope` More...

Size	getMaxIsotope () const
	returns the currently set maximum isotope More...

void	set (const ContainerType &distribution)
	overwrites the container which holds the distribution using `distribution` More...

const ContainerType &	getContainer () const
	returns the container which holds the distribution More...

Size	getMax () const
	returns the maximal weight isotope which is stored in the distribution More...

Size	getMin () const
	returns the minimal weight isotope which is stored in the distribution More...

Size	size () const
	returns the size of the distribution which is the number of isotopes in the distribution More...

void	clear ()
	clears the distribution and resets max isotope to 0 More...

void	estimateFromPeptideWeight (double average_weight)
	Estimate Peptide Isotopedistribution from weight and number of isotopes that should be reported. More...

void	estimateFromPeptideWeightAndS (double average_weight, UInt S)
	Estimate peptide IsotopeDistribution from average weight and exact number of sulfurs. More...

void	estimateFromRNAWeight (double average_weight)
	Estimate Nucleotide Isotopedistribution from weight and number of isotopes that should be reported. More...

void	estimateFromDNAWeight (double average_weight)
	Estimate Nucleotide Isotopedistribution from weight and number of isotopes that should be reported averagine model from Zubarev, R. A.; Demirev, P. A. in "Isotope depletion of large biomolecules: Implications for molecular mass measurements.". More...

void	estimateFromWeightAndComp (double average_weight, double C, double H, double N, double O, double S, double P)
	Estimate Isotopedistribution from weight, average composition, and number of isotopes that should be reported. More...

void	estimateFromWeightAndCompAndS (double average_weight, UInt S, double C, double H, double N, double O, double P)
	Estimate IsotopeDistribution from weight, exact number of sulfurs, and average remaining composition. More...

void	estimateForFragmentFromPeptideWeight (double average_weight_precursor, double average_weight_fragment, const std::set< UInt > &precursor_isotopes)
	Estimate peptide fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes. More...

void	estimateForFragmentFromPeptideWeightAndS (double average_weight_precursor, UInt S_precursor, double average_weight_fragment, UInt S_fragment, const std::set< UInt > &precursor_isotopes)
	Estimate peptide fragment IsotopeDistribution from the precursor's average weight, number of sulfurs in the precursor, fragment's average weight, number of sulfurs in the fragment, and a list of isolated precursor isotopes. More...

void	estimateForFragmentFromRNAWeight (double average_weight_precursor, double average_weight_fragment, const std::set< UInt > &precursor_isotopes)
	Estimate RNA fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes. More...

void	estimateForFragmentFromDNAWeight (double average_weight_precursor, double average_weight_fragment, const std::set< UInt > &precursor_isotopes)
	Estimate DNA fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes. More...

void	estimateForFragmentFromWeightAndComp (double average_weight_precursor, double average_weight_fragment, const std::set< UInt > &precursor_isotopes, double C, double H, double N, double O, double S, double P)
	Estimate fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, a list of isolated precursor isotopes, and average composition. More...

void	calcFragmentIsotopeDist (const IsotopeDistribution &fragment_isotope_dist, const IsotopeDistribution &comp_fragment_isotope_dist, const std::set< UInt > &precursor_isotopes)
	Calculate isotopic distribution for a fragment molecule. More...

void	renormalize ()
	re-normalizes the sum of the probabilities of the isotopes to 1 More...

void	trimRight (double cutoff)
	Trims the right side of the isotope distribution to isotopes with a significant contribution. More...

void	trimLeft (double cutoff)
	Trims the left side of the isotope distribution to isotopes with a significant contribution. More...

Operators
IsotopeDistribution &	operator= (const IsotopeDistribution &isotope_distribution)
	Assignment operator. More...

IsotopeDistribution	operator+ (const IsotopeDistribution &isotope_distribution) const
	operator which adds this distribution and the `isotope_distribution` to return IsotopeDisribution (similar to convolve distributions) More...

IsotopeDistribution &	operator+= (const IsotopeDistribution &isotope_distribution)
	operator which adds `isotope_distribution` to this (similar to convolve distributions) More...

IsotopeDistribution	operator* (Size factor) const
	operator which multiplies this distribution by `factor` (similar to `factor` times applying operator '+') More...

IsotopeDistribution &	operator*= (Size factor)
	operator which multiplies this distribution by `factor` (similar to `factor` times applying operator '+=') More...

bool	operator== (const IsotopeDistribution &isotope_distribution) const
	equality operator, returns true if the `isotope_distribution` is identical to this, false else More...

bool	operator!= (const IsotopeDistribution &isotope_distribution) const
	inequality operator, returns true if the `isotope_distribution` differs from this, false else More...

Iterators
Iterator	begin ()

Iterator	end ()

ConstIterator	begin () const

ConstIterator	end () const

ReverseIterator	rbegin ()

ReverseIterator	rend ()

ConstReverseIterator	rbegin () const

ConstReverseIterator	rend () const

Protected Member Functions
void	convolve_ (ContainerType &result, const ContainerType &left, const ContainerType &right) const
	convolves the distributions `left` and `right` and stores the result in `result` More...

void	convolvePow_ (ContainerType &result, const ContainerType &input, Size factor) const
	convolves the distribution `input` `factor` times and stores the result in `result` More...

void	convolveSquare_ (ContainerType &result, const ContainerType &input) const
	convolves the distribution `input` with itself and stores the result in `result` More...

void	calcFragmentIsotopeDist_ (ContainerType &result, const ContainerType &fragment_isotope_dist, const ContainerType &comp_fragment_isotope_dist, const std::set< UInt > &precursor_isotopes)
	calculates the fragment distribution for a fragment molecule and stores it in `result`. More...

ContainerType	fillGaps_ (const ContainerType &id) const
	fill a gapped isotope pattern (i.e. certain masses are missing), with zero probability masses More...

Protected Attributes
Size	max_isotope_
	maximal isotopes which is used to calculate the distribution More...

ContainerType	distribution_
	stores the isotope distribution More...

Detailed Description

Isotope distribution class.

Holds an isotope distribution with the weight value and according probability. Distribution can be add using the '+' or '+=' operators.

The most important value which should be set is the max isotope value. This value can be set using the setMaxIsotope method. It is an upper bound for the number of isotopes which are calculated. E.g. if it is set to 3, only the first three isotopes, Monoisotopic mass, +1 and +2 are calculated. By default all possible isotopes are calculated, which leads to a large number of values, if the mass value is large!

Member Typedef Documentation

◆ const_iterator

typedef ContainerType::const_iterator const_iterator

◆ const_reverse_iterator

typedef ContainerType::const_reverse_iterator const_reverse_iterator

◆ ConstIterator

typedef ContainerType::const_iterator ConstIterator

◆ ConstReverseIterator

typedef ContainerType::const_reverse_iterator ConstReverseIterator

◆ ContainerType

typedef std::vector<std::pair<Size, double> > ContainerType

container type, first holds the weight of the isotope, second the probability

◆ iterator

typedef ContainerType::iterator iterator

◆ Iterator

typedef ContainerType::iterator Iterator

◆ reverse_iterator

typedef ContainerType::reverse_iterator reverse_iterator

◆ ReverseIterator

typedef ContainerType::reverse_iterator ReverseIterator

Constructor & Destructor Documentation

◆ IsotopeDistribution() [1/3]

IsotopeDistribution ( )

Default constructor, note max_isotope must be set later

See also: setMaxIsotope(Size max_isotope)

◆ IsotopeDistribution() [2/3]

IsotopeDistribution ( Size max_isotope )

explicit

Detailed constructor which sets the max_isotope.

◆ IsotopeDistribution() [3/3]

IsotopeDistribution ( const IsotopeDistribution & isotope_distribution )

Copy constructor.

◆ ~IsotopeDistribution()

virtual ~IsotopeDistribution ( )

virtual

Destructor.

Member Function Documentation

◆ begin() [1/2]

Iterator begin ( )

inline

◆ begin() [2/2]

ConstIterator begin ( ) const

inline

◆ calcFragmentIsotopeDist()

void calcFragmentIsotopeDist	(	const IsotopeDistribution &	fragment_isotope_dist,
		const IsotopeDistribution &	comp_fragment_isotope_dist,
		const std::set< UInt > &	precursor_isotopes
	)

Calculate isotopic distribution for a fragment molecule.

This calculates the isotopic distribution for a fragment molecule given the isotopic distribution of the fragment and complementary fragment (as if they were precursors), and which precursor isotopes were isolated. Do consider normalising the distribution afterwards to get conditional probabilities. Equations come from Rockwood, AL; Kushnir, MA; Nelson, GJ. in "Dissociation of Individual Isotopic Peaks: Predicting Isotopic Distributions of Product Ions in MSn"

Parameters

fragment_isotope_dist	the isotopic distribution of the fragment (as if it was a precursor).
comp_fragment_isotope_dist	the isotopic distribution of the complementary fragment (as if it was a precursor).
precursor_isotopes	a list of which precursor isotopes were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.

◆ calcFragmentIsotopeDist_()

void calcFragmentIsotopeDist_	(	ContainerType &	result,
		const ContainerType &	fragment_isotope_dist,
		const ContainerType &	comp_fragment_isotope_dist,
		const std::set< UInt > &	precursor_isotopes
	)

protected

calculates the fragment distribution for a fragment molecule and stores it in result.

Parameters

fragment_isotope_dist	the isotopic distribution of the fragment (as if it was a precursor).
comp_fragment_isotope_dist	the isotopic distribution of the complementary fragment (as if it was a precursor).
precursor_isotopes	which precursor isotopes were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.

◆ clear()

void clear ( )

clears the distribution and resets max isotope to 0

◆ convolve_()

void convolve_	(	ContainerType &	result,
		const ContainerType &	left,
		const ContainerType &	right
	)		const

protected

convolves the distributions left and right and stores the result in result

◆ convolvePow_()

void convolvePow_	(	ContainerType &	result,
		const ContainerType &	input,
		Size	factor
	)		const

protected

convolves the distribution input factor times and stores the result in result

◆ convolveSquare_()

void convolveSquare_	(	ContainerType &	result,
		const ContainerType &	input
	)		const

protected

convolves the distribution input with itself and stores the result in result

◆ end() [1/2]

Iterator end ( )

inline

◆ end() [2/2]

ConstIterator end ( ) const

inline

◆ estimateForFragmentFromDNAWeight()

void estimateForFragmentFromDNAWeight	(	double	average_weight_precursor,
		double	average_weight_fragment,
		const std::set< UInt > &	precursor_isotopes
	)

Estimate DNA fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes.

The max_depth of the isotopic distribution is set to max(precursor_isotopes)+1.

Parameters

average_weight_precursor	average weight of the precursor nucleotide
average_weight_fragment	average weight of the fragment
precursor_isotopes	the precursor isotopes that were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.

Precondition: average_weight_precursor >= average_weight_fragment; average_weight_precursor > 0; average_weight_fragment > 0; precursor_isotopes.size() > 0

◆ estimateForFragmentFromPeptideWeight()

void estimateForFragmentFromPeptideWeight	(	double	average_weight_precursor,
		double	average_weight_fragment,
		const std::set< UInt > &	precursor_isotopes
	)

Estimate peptide fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes.

The max_depth of the isotopic distribution is set to max(precursor_isotopes)+1.

Parameters

average_weight_precursor	average weight of the precursor peptide
average_weight_fragment	average weight of the fragment
precursor_isotopes	the precursor isotopes that were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.

Precondition: average_weight_precursor >= average_weight_fragment; average_weight_fragment > 0; average_weight_precursor > 0; precursor_isotopes.size() > 0

◆ estimateForFragmentFromPeptideWeightAndS()

void estimateForFragmentFromPeptideWeightAndS	(	double	average_weight_precursor,
		UInt	S_precursor,
		double	average_weight_fragment,
		UInt	S_fragment,
		const std::set< UInt > &	precursor_isotopes
	)

Estimate peptide fragment IsotopeDistribution from the precursor's average weight, number of sulfurs in the precursor, fragment's average weight, number of sulfurs in the fragment, and a list of isolated precursor isotopes.

The max_depth of the isotopic distribution is set to max(precursor_isotopes)+1.

Parameters

average_weight_precursor	average weight of the precursor peptide
S_precursor	The exact number of Sulfurs in the precursor peptide
average_weight_fragment	average weight of the fragment
S_fragment	The exact number of Sulfurs in the fragment
precursor_isotopes	the precursor isotopes that were isolated

Precondition: S_fragment <= average_weight_fragment / average_weight(sulfur); S_precursor - S_fragment <= (average_weight_precursor - average_weight_fragment) / average_weight(sulfur); average_weight_precursor >= average_weight_fragment; average_weight_precursor > 0; average_weight_fragment > 0; precursor_isotopes.size() > 0

◆ estimateForFragmentFromRNAWeight()

void estimateForFragmentFromRNAWeight	(	double	average_weight_precursor,
		double	average_weight_fragment,
		const std::set< UInt > &	precursor_isotopes
	)

Estimate RNA fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, and a list of isolated precursor isotopes.

The max_depth of the isotopic distribution is set to max(precursor_isotopes)+1.

Parameters

average_weight_precursor	average weight of the precursor nucleotide
average_weight_fragment	average weight of the fragment
precursor_isotopes	the precursor isotopes that were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.

Precondition: average_weight_precursor >= average_weight_fragment; average_weight_precursor > 0; average_weight_fragment > 0; precursor_isotopes.size() > 0

◆ estimateForFragmentFromWeightAndComp()

void estimateForFragmentFromWeightAndComp	(	double	average_weight_precursor,
		double	average_weight_fragment,
		const std::set< UInt > &	precursor_isotopes,
		double	C,
		double	H,
		double	N,
		double	O,
		double	S,
		double	P
	)

Estimate fragment IsotopeDistribution from the precursor's average weight, fragment's average weight, a list of isolated precursor isotopes, and average composition.

The max_depth of the isotopic distribution is set to max(precursor_isotopes)+1.

Parameters

average_weight_precursor	average weight of the precursor molecule
average_weight_fragment	average weight of the fragment molecule
precursor_isotopes	the precursor isotopes that were isolated. 0 corresponds to the mono-isotopic molecule (M0), 1->M1, etc.
C	The approximate relative stoichiometry of Carbons to other elements in this molecule
H	The approximate relative stoichiometry of Hydrogens to other elements in this molecule
N	The approximate relative stoichiometry of Nitrogens to other elements in this molecule
O	The approximate relative stoichiometry of Oxygens to other elements in this molecule
S	The approximate relative stoichiometry of Sulfurs to other elements in this molecule
P	The approximate relative stoichiometry of Phosphoruses to other elements in this molecule

Precondition: S, C, H, N, O, P >= 0; average_weight_precursor >= average_weight_fragment; average_weight_precursor > 0; average_weight_fragment > 0; precursor_isotopes.size() > 0

◆ estimateFromDNAWeight()

void estimateFromDNAWeight ( double average_weight )

Estimate Nucleotide Isotopedistribution from weight and number of isotopes that should be reported averagine model from Zubarev, R. A.; Demirev, P. A. in "Isotope depletion of large biomolecules: Implications for molecular mass measurements.".

◆ estimateFromPeptideWeight()

void estimateFromPeptideWeight ( double average_weight )

Estimate Peptide Isotopedistribution from weight and number of isotopes that should be reported.

Implementation using the averagine model proposed by Senko et al. in "Determination of Monoisotopic Masses and Ion Populations for Large Biomolecules from Resolved Isotopic Distributions"

Referenced by IsotopeMarker::apply(), TOPPMetaProSIP::calculateCorrelation(), MetaProSIPDecomposition::calculateIsotopePatternsFor13CRangeOfAveraginePeptide(), MetaProSIPDecomposition::calculateIsotopePatternsFor15NRangeOfAveraginePeptide(), MetaProSIPDecomposition::calculateIsotopePatternsFor18ORangeOfAveraginePeptide(), and MetaProSIPDecomposition::calculateIsotopePatternsFor2HRangeOfAveraginePeptide().

◆ estimateFromPeptideWeightAndS()

void estimateFromPeptideWeightAndS	(	double	average_weight,
		UInt	S
	)

Estimate peptide IsotopeDistribution from average weight and exact number of sulfurs.

Parameters

average_weight	Average weight to estimate an EmpiricalFormula for
S	The exact number of Sulfurs in this molecule

Precondition: S <= average_weight / average_weight(sulfur); average_weight >= 0

◆ estimateFromRNAWeight()

void estimateFromRNAWeight ( double average_weight )

Estimate Nucleotide Isotopedistribution from weight and number of isotopes that should be reported.

averagine model from Zubarev, R. A.; Demirev, P. A. in "Isotope depletion of large biomolecules: Implications for molecular mass measurements."

◆ estimateFromWeightAndComp()

void estimateFromWeightAndComp	(	double	average_weight,
		double	C,
		double	H,
		double	N,
		double	O,
		double	S,
		double	P
	)

Estimate Isotopedistribution from weight, average composition, and number of isotopes that should be reported.

◆ estimateFromWeightAndCompAndS()

void estimateFromWeightAndCompAndS	(	double	average_weight,
		UInt	S,
		double	C,
		double	H,
		double	N,
		double	O,
		double	P
	)

Estimate IsotopeDistribution from weight, exact number of sulfurs, and average remaining composition.

Parameters

average_weight	Average weight to estimate an IsotopeDistribution for
S	The exact numbers of Sulfurs in this molecule
C	The approximate relative stoichiometry of Carbons to other elements (excluding Sulfur) in this molecule
H	The approximate relative stoichiometry of Hydrogens to other elements (excluding Sulfur) in this molecule
N	The approximate relative stoichiometry of Nitrogens to other elements (excluding Sulfur) in this molecule
O	The approximate relative stoichiometry of Oxygens to other elements (excluding Sulfur) in this molecule
P	The approximate relative stoichiometry of Phosphoruses to other elements (excluding Sulfur) in this molecule

Precondition: S, C, H, N, O, P >= 0; average_weight >= 0

◆ fillGaps_()

ContainerType fillGaps_ ( const ContainerType & id ) const

protected

fill a gapped isotope pattern (i.e. certain masses are missing), with zero probability masses

◆ getContainer()

const ContainerType& getContainer ( ) const

returns the container which holds the distribution

◆ getMax()

Size getMax ( ) const

returns the maximal weight isotope which is stored in the distribution

◆ getMaxIsotope()

Size getMaxIsotope ( ) const

returns the currently set maximum isotope

◆ getMin()

Size getMin ( ) const

returns the minimal weight isotope which is stored in the distribution

◆ operator!=()

bool operator!= ( const IsotopeDistribution & isotope_distribution ) const

inequality operator, returns true if the isotope_distribution differs from this, false else

◆ operator*()

IsotopeDistribution operator* ( Size factor ) const

operator which multiplies this distribution by factor (similar to factor times applying operator '+')

◆ operator*=()

IsotopeDistribution& operator*= ( Size factor )

operator which multiplies this distribution by factor (similar to factor times applying operator '+=')

◆ operator+()

IsotopeDistribution operator+ ( const IsotopeDistribution & isotope_distribution ) const

operator which adds this distribution and the isotope_distribution to return IsotopeDisribution (similar to convolve distributions)

◆ operator+=()

IsotopeDistribution& operator+= ( const IsotopeDistribution & isotope_distribution )

operator which adds isotope_distribution to this (similar to convolve distributions)

◆ operator=()

IsotopeDistribution& operator= ( const IsotopeDistribution & isotope_distribution )

Assignment operator.

◆ operator==()

bool operator== ( const IsotopeDistribution & isotope_distribution ) const

equality operator, returns true if the isotope_distribution is identical to this, false else

◆ rbegin() [1/2]

ReverseIterator rbegin ( )

inline

◆ rbegin() [2/2]

ConstReverseIterator rbegin ( ) const

inline

◆ rend() [1/2]

ReverseIterator rend ( )

inline

◆ rend() [2/2]

ConstReverseIterator rend ( ) const

inline

◆ renormalize()

void renormalize ( )

re-normalizes the sum of the probabilities of the isotopes to 1

The re-normalisation is needed as in distributions with a lot of isotopes (and with high max isotope) the calculations tend to be inexact.

◆ set()

void set ( const ContainerType & distribution )

overwrites the container which holds the distribution using distribution

◆ setMaxIsotope()

void setMaxIsotope ( Size max_isotope )

sets the maximal isotope with max_isotope

sets the maximal isotope which is included in the distribution and used to limit the calculations. This is useful as distributions with numerous isotopes tend to have a lot of numerical zeros at the end

◆ size()

Size size ( ) const

returns the size of the distribution which is the number of isotopes in the distribution

◆ trimLeft()

void trimLeft ( double cutoff )

Trims the left side of the isotope distribution to isotopes with a significant contribution.

If the isotope distribution is calculated for large masses (and with high max isotope) it might happen that many entries contain only small numbers. This function can be used to remove these entries.

Do consider normalising the distribution afterwards.

◆ trimRight()

void trimRight ( double cutoff )

Trims the right side of the isotope distribution to isotopes with a significant contribution.

If the isotope distribution is calculated for large masses (and with high max isotope) it might happen that many entries contain only small numbers. This function can be used to remove these entries.

Do consider normalising the distribution afterwards.

Member Data Documentation

◆ distribution_

ContainerType distribution_

protected

stores the isotope distribution

◆ max_isotope_

Size max_isotope_

protected

maximal isotopes which is used to calculate the distribution

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ const_iterator

◆ const_reverse_iterator

◆ ConstIterator

◆ ConstReverseIterator

◆ ContainerType

◆ iterator

◆ Iterator

◆ reverse_iterator

◆ ReverseIterator

Constructor & Destructor Documentation

◆ IsotopeDistribution() [1/3]

◆ IsotopeDistribution() [2/3]

◆ IsotopeDistribution() [3/3]

◆ ~IsotopeDistribution()

Member Function Documentation

◆ begin() [1/2]

◆ begin() [2/2]

◆ calcFragmentIsotopeDist()

◆ calcFragmentIsotopeDist_()

◆ clear()

◆ convolve_()

◆ convolvePow_()

◆ convolveSquare_()

◆ end() [1/2]

◆ end() [2/2]

◆ estimateForFragmentFromDNAWeight()

◆ estimateForFragmentFromPeptideWeight()

◆ estimateForFragmentFromPeptideWeightAndS()

◆ estimateForFragmentFromRNAWeight()

◆ estimateForFragmentFromWeightAndComp()

◆ estimateFromDNAWeight()

◆ estimateFromPeptideWeight()

◆ estimateFromPeptideWeightAndS()

◆ estimateFromRNAWeight()

◆ estimateFromWeightAndComp()

◆ estimateFromWeightAndCompAndS()

◆ fillGaps_()

◆ getContainer()

◆ getMax()

◆ getMaxIsotope()

◆ getMin()

◆ operator!=()

◆ operator*()

◆ operator*=()

◆ operator+()

◆ operator+=()

◆ operator=()

◆ operator==()

◆ rbegin() [1/2]

◆ rbegin() [2/2]

◆ rend() [1/2]

◆ rend() [2/2]

◆ renormalize()

◆ set()

◆ setMaxIsotope()

◆ size()

◆ trimLeft()

◆ trimRight()

Member Data Documentation

◆ distribution_

◆ max_isotope_