Provided by: libisospec++-dev_2.2.1-4.1build1_amd64
NAME
IsoSpec::MarginalTrek - The marginal distribution class (a subisotopologue).
SYNOPSIS
#include <marginalTrek++.h> Inherits IsoSpec::Marginal. Public Member Functions MarginalTrek (Marginal &&m, int tabSize=1000, int hashSize=1000) Move constructor: specializes the Marginal class. 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. double getModeLProb () const Get the log-probability of the mode subisotopologue. 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. Marginal & operator= (const Marginal &other)=delete Marginal (const Marginal &other) Copy constructor. Marginal (Marginal &&other) Move constructor. virtual ~Marginal () Destructor. int get_isotopeNo () const Get the number of isotopes of the investigated element. const double * get_lProbs () const double getLightestConfMass () const Get the mass of the lightest subisotopologue. double getHeaviestConfMass () const Get the mass of the heaviest subisotopologue. double getMonoisotopicConfMass () const Get the mass of the monoisotopic subisotopologue. double getModeMass () The the mass of the mode subisotopologue. double getModeLProb () Get the log-probability of the mode subisotopologue. double fastGetModeLProb () Get the log-probability of the mode subisotopologue. Results undefined if ensureModeConf() wasn't called before. Conf computeModeConf () const The the probability of the mode subisotopologue. double getSmallestLProb () const The the log-probability of the lightest subisotopologue. double getAtomAverageMass () const The average mass of a single atom. double getTheoreticalAverageMass () const The theoretical average mass of the molecule. double variance () const Calculate the variance of the theoretical distribution describing the subisotopologue. double getLogSizeEstimate (double logEllipsoidRadius) const Return estimated logarithm of size of the marginal at a given ellipsoid radius. 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. 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
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. IsoSpec::MarginalTrek::~MarginalTrek () [virtual] Definition at line 434 of file marginalTrek++.cpp.
Member Function Documentation
const pod_vector< double > & IsoSpec::MarginalTrek::conf_lprobs () const [inline] Definition at line 233 of file marginalTrek++.h. const pod_vector< double > & IsoSpec::MarginalTrek::conf_masses () const [inline] Definition at line 234 of file marginalTrek++.h. const pod_vector< Conf > & IsoSpec::MarginalTrek::confs () const [inline] Definition at line 235 of file marginalTrek++.h. 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. 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.
Author
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