The marginal distribution class (a subisotopologue). More...

#include <marginalTrek++.h>

Inheritance diagram for IsoSpec::MarginalTrek:

Public Member Functions
	MarginalTrek (Marginal &&m, int tabSize=1000, int hashSize=1000)
	Move constructor: specializes the Marginal class. More...

	MarginalTrek (const MarginalTrek &other)=delete

MarginalTrek &	operator= (const MarginalTrek &other)=delete

bool	probeConfigurationIdx (int idx)
	Check if the table of computed subisotopologues does not have to be extended. More...

double	getModeLProb () const
	Get the log-probability of the mode subisotopologue. More...

const pod_vector< double > &	conf_lprobs () const

const pod_vector< double > &	conf_masses () const

const pod_vector< Conf > &	confs () const

Public Member Functions inherited from IsoSpec::Marginal
	Marginal (const double _masses, const double _probs, int _isotopeNo, int _atomCnt)
	Class constructor. More...

Marginal &	operator= (const Marginal &other)=delete

	Marginal (const Marginal &other)
	Copy constructor. More...

	Marginal (Marginal &&other)
	Move constructor. More...

virtual	~Marginal ()
	Destructor. More...

int	get_isotopeNo () const
	Get the number of isotopes of the investigated element. More...

const double *	get_lProbs () const

double	getLightestConfMass () const
	Get the mass of the lightest subisotopologue. More...

double	getHeaviestConfMass () const
	Get the mass of the heaviest subisotopologue. More...

double	getMonoisotopicConfMass () const
	Get the mass of the monoisotopic subisotopologue. More...

double	getModeMass ()
	The the mass of the mode subisotopologue. More...

double	getModeLProb ()
	Get the log-probability of the mode subisotopologue. More...

double	fastGetModeLProb ()
	Get the log-probability of the mode subisotopologue. Results undefined if ensureModeConf() wasn't called before. More...

Conf	computeModeConf () const
	The the probability of the mode subisotopologue. More...

double	getSmallestLProb () const
	The the log-probability of the lightest subisotopologue. More...

double	getAtomAverageMass () const
	The average mass of a single atom. More...

double	getTheoreticalAverageMass () const
	The theoretical average mass of the molecule. More...

double	variance () const
	Calculate the variance of the theoretical distribution describing the subisotopologue. More...

double	getLogSizeEstimate (double logEllipsoidRadius) const
	Return estimated logarithm of size of the marginal at a given ellipsoid radius. More...

void	ensureModeConf ()

Additional Inherited Members
Protected Member Functions inherited from IsoSpec::Marginal
ISOSPEC_FORCE_INLINE double	unnormalized_logProb (Conf conf) const
	Calculate the log-probability of a given subisotopologue. More...

ISOSPEC_FORCE_INLINE double	logProb (Conf conf) const

Protected Attributes inherited from IsoSpec::Marginal
const unsigned int	isotopeNo

const unsigned int	atomCnt

const double *const	atom_lProbs

const double *const	atom_masses

const double	loggamma_nominator

Conf	mode_conf

double	mode_lprob

Detailed Description

The marginal distribution class (a subisotopologue).

Definition at line 175 of file marginalTrek++.h.

Constructor & Destructor Documentation

◆ MarginalTrek()

IsoSpec::MarginalTrek::MarginalTrek	(	Marginal &&	m,
		int	tabSize = `1000`,
		int	hashSize = `1000`
	)

Move constructor: specializes the Marginal class.

Parameters

tabSize	The size of the table used to store configurations in the allocator.
hashSize	The size of the hash table used to store visited subisotopologues.

Definition at line 323 of file marginalTrek++.cpp.

◆ ~MarginalTrek()

IsoSpec::MarginalTrek::~MarginalTrek ( )

virtual

Definition at line 434 of file marginalTrek++.cpp.

Member Function Documentation

◆ conf_lprobs()

const pod_vector< double > & IsoSpec::MarginalTrek::conf_lprobs ( ) const

inline

Definition at line 233 of file marginalTrek++.h.

◆ conf_masses()

const pod_vector< double > & IsoSpec::MarginalTrek::conf_masses ( ) const

inline

Definition at line 234 of file marginalTrek++.h.

◆ confs()

const pod_vector< Conf > & IsoSpec::MarginalTrek::confs ( ) const

inline

Definition at line 235 of file marginalTrek++.h.

◆ getModeLProb()

double IsoSpec::MarginalTrek::getModeLProb ( ) const

inline

Get the log-probability of the mode subisotopologue.

Returns: The log-probability of a/the most probable subisotopologue.

Definition at line 230 of file marginalTrek++.h.

◆ probeConfigurationIdx()

bool IsoSpec::MarginalTrek::probeConfigurationIdx ( int idx )

inline

Check if the table of computed subisotopologues does not have to be extended.

This function checks if the idx-th most probable subisotopologue was memoized and if not, computes it and memoizes it.

Parameters

idx	The number of the idx-th most probable subisotopologue.

Returns: Returns false if it the provided idx exceeds the total number of subisotopologues.

Definition at line 218 of file marginalTrek++.h.

The documentation for this class was generated from the following files:

/build/isospec-u0ica6/isospec-2.2.1/IsoSpec++/marginalTrek++.h
/build/isospec-u0ica6/isospec-2.2.1/IsoSpec++/marginalTrek++.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MarginalTrek()

◆ ~MarginalTrek()

Member Function Documentation

◆ conf_lprobs()

◆ conf_masses()

◆ confs()

◆ getModeLProb()

◆ probeConfigurationIdx()