IsoSpec  2.1.2
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...
 
 MarginalTrek (const MarginalTrek &other)=delete
 
MarginalTrekoperator= (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...
 
Marginaloperator= (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. 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.
 
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.
 
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. 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
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 323 of file marginalTrek++.cpp.

Member Function Documentation

◆ 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 223 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
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 211 of file marginalTrek++.h.


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