IsoSpec  1.95
Public Member Functions | List of all members
IsoSpec::LayeredMarginal Class Reference

LayeredMarginal class. More...

#include <marginalTrek++.h>

Inheritance diagram for IsoSpec::LayeredMarginal:
IsoSpec::Marginal

Public Member Functions

 LayeredMarginal (Marginal &&m, int tabSize=1000, int hashSize=1000)
 Move constructor: specializes the Marginal class. More...
 
bool extend (double new_threshold)
 Extend the set of computed subisotopologues to those above the new threshold. More...
 
double get_lProb (int idx) const
 get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb.
 
double get_prob (int idx) const
 get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb.
 
double get_mass (int idx) const
 get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass.
 
const double * get_lProbs_ptr () const
 get the pointer to lProbs array. Accessing index -1 is legal and returns a guardian of -inf. Warning: The pointer gets invalidated on calls to extend()
 
const Conf & get_conf (int idx) const
 get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf.
 
unsigned int get_no_confs () const
 Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs.
 
- Public Member Functions inherited from IsoSpec::Marginal
 Marginal (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt)
 Class constructor. More...
 
 Marginal (Marginal &other)=delete
 
Marginaloperator= (const Marginal &other)=delete
 
 Marginal (Marginal &&other)
 Move constructor.
 
virtual ~Marginal ()
 Destructor.
 
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 getModeLProb () const
 Get the log-probability of the mode subisotopologue. More...
 
double getModeMass () const
 The the mass of the mode subisotopologue. More...
 
double getModeProb () const
 The the probability of the mode subisotopologue. More...
 
double getSmallestLProb () const
 The the log-probability of the lightest subisotopologue. More...
 
double getTheoreticalAverageMass () const
 The theoretical average mass of the molecule. More...
 
double logProb (Conf conf) const
 Calculate the log-probability of a given subisotopologue. More...
 

Additional Inherited Members

- 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
 
const Conf mode_conf
 
const double mode_lprob
 
const double mode_mass
 
const double mode_prob
 
const double smallest_lprob
 

Detailed Description

LayeredMarginal class.

An extendable version of the PrecalculatedMarginal, where you can extend the threshold at will.

Definition at line 315 of file marginalTrek++.h.

Constructor & Destructor Documentation

◆ LayeredMarginal()

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

Move constructor: specializes the Marginal class.

Parameters
tabSizeThe size of the table used to store configurations in the allocator.
hashSizeThe size of the hash table used to store visited subisotopologues.

Definition at line 482 of file marginalTrek++.cpp.

Member Function Documentation

◆ extend()

bool IsoSpec::LayeredMarginal::extend ( double  new_threshold)

Extend the set of computed subisotopologues to those above the new threshold.

Parameters
new_thresholdThe new log-probability limiting the subisotopologues from below.
Returns
Returns false, if there are no fringe-subisotopologues (subisotopologues that were neighbours of the previously calculated subisotopologues, with log-probability below the previous threshold).

Definition at line 492 of file marginalTrek++.cpp.


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