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IsoSpec
1.95
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The marginal distribution class (a subisotopologue). More...
#include <marginalTrek++.h>
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 |
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Marginal (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt) | |
Class constructor. More... | |
Marginal (Marginal &other)=delete | |
Marginal & | operator= (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 | |
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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 |
The marginal distribution class (a subisotopologue).
Definition at line 154 of file marginalTrek++.h.
IsoSpec::MarginalTrek::MarginalTrek | ( | Marginal && | m, |
int | tabSize = 1000 , |
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int | hashSize = 1000 |
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Move constructor: specializes the Marginal class.
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 284 of file marginalTrek++.cpp.
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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.
idx | The number of the idx-th most probable subisotopologue. |
Definition at line 192 of file marginalTrek++.h.
int IsoSpec::MarginalTrek::processUntilCutoff | ( | double | cutoff | ) |
Calculate subisotopologues with probability above or equal to the cut-off.
cutoff | The probability cut-off |
Definition at line 361 of file marginalTrek++.cpp.