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

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

#include <marginalTrek++.h>

Inheritance diagram for IsoSpec::MarginalTrek:
IsoSpec::Marginal

Public Member Functions

 MarginalTrek (Marginal &&m, int tabSize=1000, int hashSize=1000)
 Move constructor: specializes the Marginal class. More...
 
bool probeConfigurationIdx (int idx)
 Check if the table of computed subisotopologues does not have to be extended. More...
 
int processUntilCutoff (double cutoff)
 Calculate subisotopologues with probability above or equal to the cut-off. More...
 
const std::vector< double > & conf_lprobs () const
 
const std::vector< double > & conf_masses () const
 
const std::vector< int * > & confs () const
 
- 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

The marginal distribution class (a subisotopologue).

Definition at line 154 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
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 284 of file marginalTrek++.cpp.

Member Function Documentation

◆ 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
idxThe 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 192 of file marginalTrek++.h.

◆ processUntilCutoff()

int IsoSpec::MarginalTrek::processUntilCutoff ( double  cutoff)

Calculate subisotopologues with probability above or equal to the cut-off.

Parameters
cutoffThe probability cut-off
Returns
The number of the last subisotopologue above the cut-off.

Definition at line 361 of file marginalTrek++.cpp.


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