| IsoSpec::FixedEnvelope(3) | IsoSpec | IsoSpec::FixedEnvelope(3) |
IsoSpec::FixedEnvelope
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 ()
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 ()
double empiric_average_mass ()
double empiric_variance ()
double empiric_stddev ()
double WassersteinDistance (FixedEnvelope &other)
double OrientedWassersteinDistance (FixedEnvelope &other)
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 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)
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)
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
Definition at line 35 of file fixedEnvelopes.h.
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| Thu Oct 15 2020 | Version 2.1.3 |