ISOSPEC_SINGLEATOMMARGINAL(3)

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🎀 NAME 🎀

IsoSpec::SingleAtomMarginal< add_guards >

ok so bestie, real talk: this page comes straight out of the Library Functions Manual, section 3, and the full title is literally IsoSpec::SingleAtomMarginal< add_guards >(3). It's a C++ class template page, it's giving extremely academic, but we are gonna make it make sense together. 💖

✨ SYNOPSIS ✨

Inherits IsoSpec::Marginal.

The tea is right there: she inherits from IsoSpec::Marginal. Everything Marginal can do, she can do too — and we're gonna list every single inherited thing later, don't you worry, nothing gets skipped in this household. 🫶

🌈 SYNOPSIS — Public Member Functions 🌈

💅 Public Member Functions

  • SingleAtomMarginal (Marginal &&m, int tabSize=1000, int hashSize=1000) — move constructor, and it specializes the Marginal class. It grabs a Marginal rvalue ref m, plus tabSize (defaults to 1000) and hashSize (also defaults to 1000). 👑
  • SingleAtomMarginal (const SingleAtomMarginal &other)=delete — copy constructor is =delete. Not copyable, bestie. She said no thank you. 💀
  • SingleAtomMarginal & operator= (const SingleAtomMarginal &other)=delete — assignment is =delete too. No copying, no assigning, no exceptions.
  • bool extend (double new_threshold, bool do_sort=true) — Extend the set of computed subisotopologues to those above the new threshold. Yes the do_sort defaults to true.
  • 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 the lProbs array. Accessing index -1 is legal and returns a guardian of -inf.
⚠️ Warning, and I need you to hear me on this one: the pointer gets invalidated on calls to extend(). So do NOT hold onto it like it's your ex's hoodie. 🫠
  • 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.
  • bool probeConfigurationIdx (int idx) — no description given, she's mysterious like that. 🙈
  • const pod_vector< double > & conf_lprobs () const — again, no blurb, just pure iconic silence.
  • const pod_vector< double > & conf_masses () const — same energy. ✨
  • int get_original_position (int idx) const — also no description. We love a low-information queen.

🦋 Public Member Functions inherited from IsoSpec::Marginal

  • Marginal (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt) — Class constructor. Takes the masses, the probs, the isotope count and the atom count.
  • Marginal & operator= (const Marginal &other)=delete — assignment: =delete.
  • Marginal (const Marginal &other) — Copy constructor.
  • Marginal (Marginal &&other) — Move constructor.
  • virtual ~Marginal () — Destructor. Virtual, so behave.
  • int get_isotopeNo () const — Get the number of isotopes of the investigated element.
  • const double * get_lProbs () const — no description given. 🤷
  • 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.
  • size_t getMonoisotopicAtomIndex () const — Get the index of the monoisotopic (most probable) atom.
  • double getModeMass () — The the mass of the mode subisotopologue. (yes, "The the", that's the original, we're not touching it, it's canon now 💀)
  • 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. Undefined. Not "maybe wrong", undefined. Call ensureModeConf() first, babe. 🙏
  • 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 () — no description. She's just there. Doing her job. 🌸

💜 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 — no description, just vibes.

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 🦋

template<bool add_guards>
    class IsoSpec::SingleAtomMarginal< add_guards >"

(and yes, there is a stray " hanging off the end of that line — I'm reporting it, not fixing it, because the facts are the facts 💅)

Definition at line 433 of file marginalTrek++.h.

👑 Constructor & Destructor Documentation 👑

template<bool add_guards> template IsoSpec::SingleAtomMarginal< add_guards >::SingleAtomMarginal (Marginal && m, int tabSize = 1000, int hashSize = 1000)

Move constructor: specializes the Marginal class.

Definition at line 707 of file marginalTrek++.cpp.

⭐ Member Function Documentation ⭐

  • template<bool add_guards> const pod_vector< double > & IsoSpec::SingleAtomMarginal< add_guards >::conf_lprobs () const [inline] — no description. Definition at line 508 of file marginalTrek++.h.
  • template<bool add_guards> const pod_vector< double > & IsoSpec::SingleAtomMarginal< add_guards >::conf_masses () const [inline] — no description. Definition at line 509 of file marginalTrek++.h.
  • template<bool add_guards> bool IsoSpec::SingleAtomMarginal< add_guards >::extend (double new_threshold, bool do_sort = true) [inline] — 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 458 of file marginalTrek++.h.

  • template<bool add_guards> const Conf & IsoSpec::SingleAtomMarginal< add_guards >::get_conf (int idx) const [inline] — get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf. Definition at line 483 of file marginalTrek++.h.
  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_lProb (int idx) const [inline] — get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb. Definition at line 471 of file marginalTrek++.h.
  • template<bool add_guards> const double * IsoSpec::SingleAtomMarginal< add_guards >::get_lProbs_ptr () const [inline] — get the pointer to the lProbs array. Accessing index -1 is legal and returns a guardian of -inf.
⚠️ Warning: The pointer gets invalidated on calls to extend() — I said what I said, and I'll say it again because it matters. 🚨

Definition at line 480 of file marginalTrek++.h.

  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_mass (int idx) const [inline] — get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass. Definition at line 477 of file marginalTrek++.h.
  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_max_mass () const [inline] — Get the maximal mass in current layer. Definition at line 496 of file marginalTrek++.h.
  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_min_mass () const [inline] — Get the minimal mass in current layer. Definition at line 493 of file marginalTrek++.h.
  • template<bool add_guards> unsigned int IsoSpec::SingleAtomMarginal< add_guards >::get_no_confs () const [inline] — Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs. Definition at line 486 of file marginalTrek++.h.
  • template<bool add_guards> int IsoSpec::SingleAtomMarginal< add_guards >::get_original_position (int idx) const [inline] — no description. Definition at line 511 of file marginalTrek++.h.
  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_prob (int idx) const [inline] — get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb. Definition at line 474 of file marginalTrek++.h.
  • template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::getModeLProb () const [inline] — Get the log-probability of the mode subisotopologue.

Returns

  • The log-probability of a/the most probable subisotopologue.

Definition at line 502 of file marginalTrek++.h.

  • template<bool add_guards> bool IsoSpec::SingleAtomMarginal< add_guards >::probeConfigurationIdx (int idx) [inline] — no description. Definition at line 504 of file marginalTrek++.h.

🫶 Author 🫶

Generated automatically by Doxygen for IsoSpec from the source code. So nobody wrote this, bestie — a robot did it, from the source. Respect the pipeline. 🤖✨

ok that's the whole page, we did it, we read every single line and not one detail got left behind. 🎀 The source here is IsoSpec (that's the version/source tag riding along in the footer), and the footer itself is just the page title IsoSpec::S...dd_guards >(3) doing its little truncated thing. No date on the footer, so I'm not inventing one — facts only in this chat. mwah 💋

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