NAME

       IsoSpec::FixedEnvelope

SYNOPSIS

   Public Member Functions
       FixedEnvelope (const FixedEnvelope &other)
       FixedEnvelope (FixedEnvelope &&other)
       FixedEnvelope (double *masses, double *probs, size_t confs_no, bool masses_sorted=false,
           bool probs_sorted=false, double _total_prob=NAN)
       FixedEnvelope operator+ (const FixedEnvelope &other) const
       FixedEnvelope operator* (const FixedEnvelope &other) const
       size_t confs_no () const
       int getAllDim () const
       const double * masses () const
       const double * probs () const
       const int * confs () const
       double * release_masses ()
       double * release_probs ()
       int * release_confs ()
       void release_everything ()
       double mass (size_t i) const
       double prob (size_t i) const
       const int * conf (size_t i) const
       void sort_by_mass ()
       void sort_by_prob ()
       double get_total_prob ()
       void scale (double factor)
       void normalize ()
       void shift_mass (double shift)
       void resample (size_t ionic_current, double beta_bias=1.0)
       double empiric_average_mass ()
       double empiric_variance ()
       double empiric_stddev ()
       double WassersteinDistance (FixedEnvelope &other)
       double OrientedWassersteinDistance (FixedEnvelope &other)
       double AbyssalWassersteinDistance (FixedEnvelope &other, double abyss_depth, double
           other_scale=1.0)
       std::tuple< double, double, double > WassersteinMatch (FixedEnvelope &other, double
           flow_distance, double other_scale=1.0)
       FixedEnvelope bin (double bin_width=1.0, double middle=0.0)
       template<bool tgetConfs> void threshold_init (Iso &&iso, double threshold, bool absolute)
       template<bool tgetConfs, typename GenType  = IsoLayeredGenerator> void addConfILG (const
           GenType &generator)
       template<bool tgetConfs> void total_prob_init (Iso &&iso, double target_prob, bool trim)
       template<bool tgetConfs> void stochastic_init (Iso &&iso, size_t _no_molecules, double
           _precision, double _beta_bias)

   Static Public Member Functions
       static FixedEnvelope LinearCombination (const std::vector< const FixedEnvelope * >
           &spectra, const std::vector< double > &intensities)
       static FixedEnvelope LinearCombination (const FixedEnvelope *const *spectra, const double
           *intensities, size_t size)
       static FixedEnvelope FromThreshold (Iso &&iso, double threshold, bool absolute, bool
           tgetConfs=false)
       static FixedEnvelope FromThreshold (const Iso &iso, double _threshold, bool _absolute,
           bool tgetConfs=false)
       static FixedEnvelope FromTotalProb (Iso &&iso, double target_total_prob, bool optimize,
           bool tgetConfs=false)
       static FixedEnvelope FromTotalProb (const Iso &iso, double _target_total_prob, bool
           _optimize, bool tgetConfs=false)
       static FixedEnvelope FromStochastic (Iso &&iso, size_t _no_molecules, double
           _precision=0.9999, double _beta_bias=5.0, bool tgetConfs=false)
       static FixedEnvelope FromStochastic (const Iso &iso, size_t _no_molecules, double
           _precision=0.9999, double _beta_bias=5.0, bool tgetConfs=false)
       static FixedEnvelope Binned (Iso &&iso, double target_total_prob, double bin_width, double
           bin_middle=0.0)
       static FixedEnvelope Binned (const Iso &iso, double target_total_prob, double bin_width,
           double bin_middle=0.0)

   Protected Member Functions
       template<typename T , bool tgetConfs> ISOSPEC_FORCE_INLINE void store_conf (const T
           &generator)
       ISOSPEC_FORCE_INLINE void store_conf (double _mass, double _prob)
       template<bool tgetConfs> ISOSPEC_FORCE_INLINE void swap (size_t idx1, size_t idx2,
           ISOSPEC_MAYBE_UNUSED int *conf_swapspace)
       template<bool tgetConfs> void reallocate_memory (size_t new_size)
       void slow_reallocate_memory (size_t new_size)

   Protected Attributes
       double * _masses
       double * _probs
       int * _confs
       size_t _confs_no
       int allDim
       bool sorted_by_mass
       bool sorted_by_prob
       double total_prob
       size_t current_size
       double * tmasses
       double * tprobs
       int * tconfs
       int allDimSizeofInt

   Friends
       double AbyssalWassersteinDistanceGrad (FixedEnvelope *const *envelopes, const double
           *scales, double *ret_gradient, size_t N, double abyss_depth_exp, double
           abyss_depth_the)

Detailed Description

       Definition at line 40 of file fixedEnvelopes.h.

Author

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