--- name: "IsoSpec_LayeredMarginal" section: "3" platform: "linux" package: "libisospec++-dev" version: "2.2.1-4.1+b3" release: "Debian 13 (Trixie)" platforms: ["linux"] url: "https://new.carta.tech/IsoSpec_LayeredMarginal" --- # IsoSpec\_LayeredMarginal(3) LayeredMarginal class. ## NAME IsoSpec::LayeredMarginal - **LayeredMarginal** class. ## SYNOPSIS `#include ` Inherits **IsoSpec::Marginal**. ### 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. Public Member Functions inherited from **IsoSpec::Marginal** **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 Protected Member Functions inherited from **IsoSpec::Marginal** 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\ 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 **LayeredMarginal** class. An extendable version of the **PrecalculatedMarginal**, where you can extend the threshold at will. Definition at line **350** of file **marginalTrek++.h**. ## Constructor & Destructor Documentation ### IsoSpec::LayeredMarginal::LayeredMarginal (Marginal && m, int tabSize = `1000`, int hashSize = `1000`) Move constructor: specializes the **Marginal** class. **Parameters** *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**. ## Member Function Documentation ### bool IsoSpec::LayeredMarginal::extend (double new\_threshold, bool do\_sort = `true`) Extend the set of computed subisotopologues to those above the new threshold. **Parameters** *new\_threshold* The 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 **567** of file **marginalTrek++.cpp**. ### const Conf & IsoSpec::LayeredMarginal::get\_conf (int idx) const` [inline]` get the counts of isotopes that define the subisotopologue, see details in **PrecalculatedMarginal::get\_conf**. Definition at line **396** of file **marginalTrek++.h**. ### double IsoSpec::LayeredMarginal::get\_lProb (int idx) const` [inline]` get the log-probability of the idx-th subisotopologue, see details in **PrecalculatedMarginal::get\_lProb**. Definition at line **384** of file **marginalTrek++.h**. ### const double \* IsoSpec::LayeredMarginal::get\_lProbs\_ptr () const` [inline]` 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**. ### double IsoSpec::LayeredMarginal::get\_mass (int idx) const` [inline]` 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**. ### unsigned int IsoSpec::LayeredMarginal::get\_no\_confs () const` [inline]` Get the number of precomputed subisotopologues, see details in **PrecalculatedMarginal::get\_no\_confs**. Definition at line **399** of file **marginalTrek++.h**. ### double IsoSpec::LayeredMarginal::get\_prob (int idx) const` [inline]` get the probability of the idx-th subisotopologue, see details in **PrecalculatedMarginal::get\_eProb**. Definition at line **387** of file **marginalTrek++.h**. ### double IsoSpec::LayeredMarginal::getModeLProb () const` [inline]` Get the log-probability of the mode subisotopologue. **Returns** The log-probability of a/the most probable subisotopologue. Definition at line **411** of file **marginalTrek++.h**. ## Author Generated automatically by Doxygen for IsoSpec from the source code.