IsoSpec::IsoGenerator

NAME

IsoSpec::IsoGenerator - The generator of isotopologues.

SYNOPSIS

#include <isoSpec++.h>

Inherits IsoSpec::Iso.

Inherited by IsoSpec::IsoLayeredGenerator, IsoSpec::IsoOrderedGenerator, IsoSpec::IsoStochasticGenerator, and IsoSpec::IsoThresholdGenerator.

Public Member Functions

virtual bool advanceToNextConfiguration ()=0
Advance to the next, not yet visited, most probable isotopologue.
virtual double lprob () const
Get the log-probability of the current isotopologue.
virtual double mass () const
Get the mass of the current isotopologue.
virtual double prob () const
Get the probability of the current isotopologue.
virtual void get_conf_signature (int *space) const =0
Write the signature of configuration into target memory location. It must be large enough to accomodate it.
IsoGenerator (Iso &&iso, bool alloc_partials=true)
Move constructor.
virtual ˜IsoGenerator ()
Destructor.

Public Attributes

const double mode_lprob

Protected Attributes

double * partialLProbs
double * partialMasses
double * partialProbs

Additional Inherited Members

Detailed Description

The generator of isotopologues.

This class provides the common interface for all isotopic generators.

Definition at line 183 of file isoSpec++.h.

Constructor & Destructor Documentation

IsoSpec::IsoGenerator::IsoGenerator (Iso && iso, bool alloc_partials = true)

Move constructor.

Definition at line 442 of file isoSpec++.cpp.

IsoSpec::IsoGenerator::˜IsoGenerator () [virtual]

Destructor.

Definition at line 460 of file isoSpec++.cpp.

Member Function Documentation

virtual bool IsoSpec::IsoGenerator::advanceToNextConfiguration () [purevirtual]

Advance to the next, not yet visited, most probable isotopologue.

Returns

Return false if it is not possible to advance.

Implemented in IsoSpec::IsoOrderedGenerator, IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.

virtual void IsoSpec::IsoGenerator::get_conf_signature (int * space) const[pure virtual]

Write the signature of configuration into target memory location. It must be large enough to accomodate it.

Implemented in IsoSpec::IsoOrderedGenerator, IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.

virtual double IsoSpec::IsoGenerator::lprob () const [inline], [virtual]

Get the log-probability of the current isotopologue.

Returns

The log-probability of the current isotopologue.

Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.

Definition at line 204 of file isoSpec++.h.

virtual double IsoSpec::IsoGenerator::mass () const [inline], [virtual]

Get the mass of the current isotopologue.

Returns

The mass of the current isotopologue.

Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.

Definition at line 210 of file isoSpec++.h.

virtual double IsoSpec::IsoGenerator::prob () const [inline], [virtual]

Get the probability of the current isotopologue.

Returns

The probability of the current isotopologue.

Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.

Definition at line 216 of file isoSpec++.h.

Member Data Documentation

const double IsoSpec::IsoGenerator::mode_lprob

Definition at line 186 of file isoSpec++.h.

double* IsoSpec::IsoGenerator::partialLProbs [protected]

The prefix sum of the log-probabilities of the current isotopologue.

Definition at line 189 of file isoSpec++.h.

double* IsoSpec::IsoGenerator::partialMasses [protected]

The prefix sum of the masses of the current isotopologue.

Definition at line 190 of file isoSpec++.h.

double* IsoSpec::IsoGenerator::partialProbs [protected]

The prefix product of the probabilities of the current isotopologue.

Definition at line 191 of file isoSpec++.h.

Author

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