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| | SingleAtomMarginal (Marginal &&m, int tabSize=1000, int hashSize=1000) |
| | Move constructor: specializes the Marginal class.
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| SingleAtomMarginal (const SingleAtomMarginal &other)=delete |
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SingleAtomMarginal & | operator= (const SingleAtomMarginal &other)=delete |
| bool | extend (double new_threshold, bool do_sort=true) |
| | Extend the set of computed subisotopologues to those above the new threshold.
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| double | get_lProb (int idx) const |
| | get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb.
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| double | get_prob (int idx) const |
| | get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb.
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| double | get_mass (int idx) const |
| | get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass.
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| 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()
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| const Conf & | get_conf (int idx) const |
| | get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf.
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| unsigned int | get_no_confs () const |
| | Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs.
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| double | get_min_mass () const |
| | Get the minimal mass in current layer.
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| double | get_max_mass () const |
| | Get the maximal mass in current layer.
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| double | getModeLProb () const |
| | Get the log-probability of the mode subisotopologue.
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| bool | probeConfigurationIdx (int idx) |
| const pod_vector< double > & | conf_lprobs () const |
| const pod_vector< double > & | conf_masses () const |
| int | get_original_position (int idx) const |
| | Marginal (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt) |
| | Class constructor.
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Marginal & | operator= (const Marginal &other)=delete |
| | Marginal (const Marginal &other) |
| | Copy constructor.
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| | Marginal (Marginal &&other) |
| | Move constructor.
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| virtual | ~Marginal () |
| | Destructor.
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| int | get_isotopeNo () const |
| | Get the number of isotopes of the investigated element.
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| const double * | get_lProbs () const |
| double | getLightestConfMass () const |
| | Get the mass of the lightest subisotopologue.
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| double | getHeaviestConfMass () const |
| | Get the mass of the heaviest subisotopologue.
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| double | getMonoisotopicConfMass () const |
| | Get the mass of the monoisotopic subisotopologue.
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| size_t | getMonoisotopicAtomIndex () const |
| | Get the index of the monoisotopic (most probable) atom.
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| double | getModeMass () |
| | The the mass of the mode subisotopologue.
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| double | getModeLProb () |
| | Get the log-probability of the mode subisotopologue.
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| double | fastGetModeLProb () |
| | Get the log-probability of the mode subisotopologue. Results undefined if ensureModeConf() wasn't called before.
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| Conf | computeModeConf () const |
| | The the probability of the mode subisotopologue.
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| double | getSmallestLProb () const |
| | The the log-probability of the lightest subisotopologue.
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| double | getAtomAverageMass () const |
| | The average mass of a single atom.
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| double | getTheoreticalAverageMass () const |
| | The theoretical average mass of the molecule.
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| double | variance () const |
| | Calculate the variance of the theoretical distribution describing the subisotopologue.
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| double | getLogSizeEstimate (double logEllipsoidRadius) const |
| | Return estimated logarithm of size of the marginal at a given ellipsoid radius.
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| void | ensureModeConf () |
template<bool add_guards>
class IsoSpec::SingleAtomMarginal< add_guards >
Definition at line 433 of file marginalTrek++.h.
1.15.0