Public Member Functions¶

MarginalTrek (Marginal &&m, int tabSize=1000, int hashSize=1000)
Move constructor: specializes the Marginal class. MarginalTrek (const MarginalTrek &other)=delete
MarginalTrek & operator= (const MarginalTrek &other)=delete
bool probeConfigurationIdx (int idx)
Check if the table of computed subisotopologues does not have to be extended. double getModeLProb () const
Get the log-probability of the mode subisotopologue. 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. 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

IsoSpec::MarginalTrek::MarginalTrek (Marginal && m, int tabSize = 1000, int hashSize = 1000)¶

Move constructor: specializes the Marginal class.

Parameters

Definition at line 323 of file marginalTrek++.cpp.

IsoSpec::MarginalTrek::~MarginalTrek () [virtual]¶

Definition at line 434 of file marginalTrek++.cpp.

const pod_vector< double > & IsoSpec::MarginalTrek::conf_lprobs () const [inline]¶

Definition at line 233 of file marginalTrek++.h.

const pod_vector< double > & IsoSpec::MarginalTrek::conf_masses () const [inline]¶

Definition at line 234 of file marginalTrek++.h.

const pod_vector< Conf > & IsoSpec::MarginalTrek::confs () const [inline]¶

Definition at line 235 of file marginalTrek++.h.

double IsoSpec::MarginalTrek::getModeLProb () const [inline]¶

Get the log-probability of the mode subisotopologue.

Returns

Definition at line 230 of file marginalTrek++.h.

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

Returns

Definition at line 218 of file marginalTrek++.h.