cwrapper.h

/*
 *   Copyright (C) 2015-2020 Mateusz Łącki and Michał Startek.
 *
 *   This file is part of IsoSpec.
 *
 *   IsoSpec is free software: you can redistribute it and/or modify
 *   it under the terms of the Simplified ("2-clause") BSD licence.
 *
 *   IsoSpec is distributed in the hope that it will be useful,
 *   but WITHOUT ANY WARRANTY; without even the implied warranty of
 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
 *
 *   You should have received a copy of the Simplified BSD Licence
 *   along with IsoSpec.  If not, see <https://opensource.org/licenses/BSD-2-Clause>.
 */
 
#pragma once
 
#include "platform.h"
 
#define ISOSPEC_ALGO_LAYERED 0
#define ISOSPEC_ALGO_ORDERED 1
#define ISOSPEC_ALGO_THRESHOLD_ABSOLUTE 2
#define ISOSPEC_ALGO_THRESHOLD_RELATIVE 3
#define ISOSPEC_ALGO_LAYERED_ESTIMATE 4
 
 
#ifdef __cplusplus
extern "C" {
#else
#include <stdbool.h>
#endif
 
ISOSPEC_C_API void * setupIso(int             dimNumber,
                const int*      isotopeNumbers,
                const int*      atomCounts,
                const double*   isotopeMasses,
                const double*   isotopeProbabilities);
 
ISOSPEC_C_API void * isoFromFasta(const char* fasta, bool use_nominal_masses, bool add_water);
 
ISOSPEC_C_API double getLightestPeakMassIso(void* iso);
ISOSPEC_C_API double getHeaviestPeakMassIso(void* iso);
ISOSPEC_C_API double getMonoisotopicPeakMassIso(void* iso);
ISOSPEC_C_API double getModeLProbIso(void* iso);
ISOSPEC_C_API double getModeMassIso(void* iso);
ISOSPEC_C_API double getTheoreticalAverageMassIso(void* iso);
ISOSPEC_C_API double getIsoVariance(void* iso);
ISOSPEC_C_API double getIsoStddev(void* iso);
ISOSPEC_C_API double* getMarginalLogSizeEstimates(void* iso, double target_total_prob);
 
 
ISOSPEC_C_API void deleteIso(void* iso);
 
 
// ______________________________________________________THRESHOLD GENERATOR
ISOSPEC_C_API void* setupIsoThresholdGenerator(void* iso,
                                 double threshold,
                                 bool _absolute,
                                 int _tabSize,
                                 int _hashSize,
                                 bool reorder_marginals);
ISOSPEC_C_API double massIsoThresholdGenerator(void* generator);
ISOSPEC_C_API double lprobIsoThresholdGenerator(void* generator);
ISOSPEC_C_API double probIsoThresholdGenerator(void* generator);
ISOSPEC_C_API void get_conf_signatureIsoThresholdGenerator(void* generator, int* space);
ISOSPEC_C_API bool advanceToNextConfigurationIsoThresholdGenerator(void* generator);
ISOSPEC_C_API void deleteIsoThresholdGenerator(void* generator);
 
 
// ______________________________________________________LAYERED GENERATOR
ISOSPEC_C_API void* setupIsoLayeredGenerator(void* iso,
                               int _tabSize,
                               int _hashSize,
                               bool reorder_marginals,
                               double t_prob_hint);
ISOSPEC_C_API double massIsoLayeredGenerator(void* generator);
ISOSPEC_C_API double lprobIsoLayeredGenerator(void* generator);
ISOSPEC_C_API double probIsoLayeredGenerator(void* generator);
ISOSPEC_C_API void get_conf_signatureIsoLayeredGenerator(void* generator, int* space);
ISOSPEC_C_API bool advanceToNextConfigurationIsoLayeredGenerator(void* generator);
ISOSPEC_C_API void deleteIsoLayeredGenerator(void* generator);
 
// ______________________________________________________ORDERED GENERATOR
ISOSPEC_C_API void* setupIsoOrderedGenerator(void* iso,
                               int _tabSize,
                               int _hashSize);
ISOSPEC_C_API double massIsoOrderedGenerator(void* generator);
ISOSPEC_C_API double lprobIsoOrderedGenerator(void* generator);
ISOSPEC_C_API double probIsoOrderedGenerator(void* generator);
ISOSPEC_C_API void get_conf_signatureIsoOrderedGenerator(void* generator, int* space);
ISOSPEC_C_API bool advanceToNextConfigurationIsoOrderedGenerator(void* generator);
ISOSPEC_C_API void deleteIsoOrderedGenerator(void* generator);
 
// ______________________________________________________STOCHASTIC GENERATOR
ISOSPEC_C_API void* setupIsoStochasticGenerator(void* iso,
                                   size_t no_molecules,
                                   double precision,
                                   double beta_bias);
ISOSPEC_C_API double massIsoStochasticGenerator(void* generator);
ISOSPEC_C_API double lprobIsoStochasticGenerator(void* generator);
ISOSPEC_C_API double probIsoStochasticGenerator(void* generator);
ISOSPEC_C_API void get_conf_signatureIsoStochasticGenerator(void* generator, int* space);
ISOSPEC_C_API bool advanceToNextConfigurationIsoStochasticGenerator(void* generator);
ISOSPEC_C_API void deleteIsoStochasticGenerator(void* generator);
 
ISOSPEC_C_API void* setupThresholdFixedEnvelope(void* iso,
                              double threshold,
                              bool absolute,
                              bool get_confs);
 
ISOSPEC_C_API void* setupTotalProbFixedEnvelope(void* iso,
                              double taget_coverage,
                              bool optimize,
                              bool get_confs);
 
ISOSPEC_C_API void* setupStochasticFixedEnvelope(void* iso,
                              size_t no_molecules,
                              double precision,
                              double beta_bias,
                              bool get_confs);
 
ISOSPEC_C_API void* setupBinnedFixedEnvelope(void* iso,
                    double target_total_prob,
                    double bin_width,
                    double bin_middle);
 
ISOSPEC_C_API void freeReleasedArray(void* array);
 
ISOSPEC_C_API void array_add(double* array, size_t N, double what);
ISOSPEC_C_API void array_mul(double* array, size_t N, double what);
ISOSPEC_C_API void array_fma(double* array, size_t N, double mul, double add);
 
ISOSPEC_C_API void* setupFixedEnvelope(double* masses, double* probs, size_t size, bool mass_sorted, bool prob_sorted, double total_prob);
ISOSPEC_C_API void* copyFixedEnvelope(void* other);
ISOSPEC_C_API void deleteFixedEnvelope(void* tabulator, bool releaseEverything);
 
ISOSPEC_C_API const double* massesFixedEnvelope(void* tabulator);
ISOSPEC_C_API const double* probsFixedEnvelope(void* tabulator);
ISOSPEC_C_API const int*    confsFixedEnvelope(void* tabulator);
ISOSPEC_C_API size_t confs_noFixedEnvelope(void* tabulator);
 
ISOSPEC_C_API double empiricAverageMass(void* tabulator);
ISOSPEC_C_API double empiricVariance(void* tabulator);
ISOSPEC_C_API double empiricStddev(void* tabulator);
 
ISOSPEC_C_API double wassersteinDistance(void* tabulator1, void* tabulator2);
ISOSPEC_C_API double orientedWassersteinDistance(void* tabulator1, void* tabulator2);
ISOSPEC_C_API double abyssalWassersteinDistance(void* tabulator1, void* tabulator2, double abyss_depth, double other_scale);
//ISOSPEC_C_API double abyssalWassersteinDistanceGrad(void* const* envelopes, const double* scales, double* ret_gradient, size_t N, double abyss_depth_exp, double abyss_depth_the);
 
struct ws_match_res{
double res1;
double res2;
double flow;
};
 
ISOSPEC_C_API struct ws_match_res wassersteinMatch(void* tabulator1, void* tabulator2, double flow_dist, double other_scale);
 
ISOSPEC_C_API void* addEnvelopes(void* tabulator1, void* tabulator2);
ISOSPEC_C_API void* convolveEnvelopes(void* tabulator1, void* tabulator2);
 
ISOSPEC_C_API double getTotalProbOfEnvelope(void* envelope);
ISOSPEC_C_API void scaleEnvelope(void* envelope, double factor);
ISOSPEC_C_API void normalizeEnvelope(void* envelope);
ISOSPEC_C_API void shiftMassEnvelope(void* envelope, double d_mass);
ISOSPEC_C_API void resampleEnvelope(void* envelope, size_t ionic_current, double beta_bias);
ISOSPEC_C_API void* binnedEnvelope(void* envelope, double width, double middle);
ISOSPEC_C_API void* linearCombination(void* const * const envelopes, const double* intensities, size_t count);
 
ISOSPEC_C_API void sortEnvelopeByMass(void* envelope);
ISOSPEC_C_API void sortEnvelopeByProb(void* envelope);
 
ISOSPEC_C_API void parse_fasta_c(const char* fasta, int atomCounts[6]);
 
 
#ifdef __cplusplus
}
#endif