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IsoSpec 2.2.1
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LayeredMarginal class. More...
#include <marginalTrek++.h>
Public Member Functions | |
LayeredMarginal (Marginal &&m, int tabSize=1000, int hashSize=1000) | |
Move constructor: specializes the Marginal class. | |
LayeredMarginal (const LayeredMarginal &other)=delete | |
LayeredMarginal & | operator= (const LayeredMarginal &other)=delete |
bool | extend (double new_threshold, bool do_sort=true) |
Extend the set of computed subisotopologues to those above the new threshold. | |
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. | |
double | get_min_mass () const |
Get the minimal mass in current layer. | |
double | get_max_mass () const |
Get the maximal mass in current layer. | |
double | getModeLProb () const |
Get the log-probability of the mode subisotopologue. | |
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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 | |
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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 |
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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 |
Conf | mode_conf |
double | mode_lprob |
LayeredMarginal class.
An extendable version of the PrecalculatedMarginal, where you can extend the threshold at will.
Definition at line 350 of file marginalTrek++.h.
IsoSpec::LayeredMarginal::LayeredMarginal | ( | Marginal && | m, |
int | tabSize = 1000, | ||
int | hashSize = 1000 ) |
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 556 of file marginalTrek++.cpp.
bool IsoSpec::LayeredMarginal::extend | ( | double | new_threshold, |
bool | do_sort = true ) |
Extend the set of computed subisotopologues to those above the new threshold.
new_threshold | The new log-probability limiting the subisotopologues from below. |
Definition at line 567 of file marginalTrek++.cpp.
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get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf.
Definition at line 396 of file marginalTrek++.h.
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get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb.
Definition at line 384 of file marginalTrek++.h.
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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()
Definition at line 393 of file marginalTrek++.h.
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get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass.
Definition at line 390 of file marginalTrek++.h.
double IsoSpec::LayeredMarginal::get_max_mass | ( | ) | const |
Get the maximal mass in current layer.
Definition at line 689 of file marginalTrek++.cpp.
double IsoSpec::LayeredMarginal::get_min_mass | ( | ) | const |
Get the minimal mass in current layer.
Definition at line 679 of file marginalTrek++.cpp.
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Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs.
Definition at line 399 of file marginalTrek++.h.
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get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb.
Definition at line 387 of file marginalTrek++.h.
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Get the log-probability of the mode subisotopologue.
Definition at line 411 of file marginalTrek++.h.