sequenzo 0.1.21__cp310-cp310-macosx_11_0_arm64.whl

sequenzo/dissimilarity_measures/src/OMdistance.cpp

@@ -0,0 +1,247 @@
+#include <pybind11/pybind11.h>
+#include <pybind11/numpy.h>
+#include <xsimd/xsimd.hpp>
+#include <vector>
+#include <cmath>
+#include <iostream>
+#include "utils.h"
+#include "dp_utils.h"
+#ifdef _OPENMP
+    #include <omp.h>
+#endif
+
+namespace py = pybind11;
+
+class OMdistance {
+public:
+    OMdistance(py::array_t<int> sequences, py::array_t<double> sm, double indel, int norm, py::array_t<int> seqlength,py::array_t<int> refseqS)
+            : indel(indel), norm(norm) {
+
+        py::print("[>] Starting Optimal Matching(OM)...");
+        std::cout << std::flush;
+
+        try {
+            // =========================
+            // parameter : sequences, sm
+            // =========================
+            this->sequences = sequences;
+            this->sm = sm;
+            this->seqlength = seqlength;
+
+            auto seq_shape = sequences.shape();
+            nseq = seq_shape[0];
+            seqlen = seq_shape[1];
+            alphasize = sm.shape()[0];
+
+            dist_matrix = py::array_t<double>({nseq, nseq});
+
+            fmatsize = seqlen + 1;
+
+            // ==================
+            // initialize maxcost
+            // ==================
+            if(norm == 4){
+                maxscost = 2 * indel;
+            }else{
+                auto ptr = sm.mutable_unchecked<2>();
+                for(int i = 0; i < alphasize; i++){
+                    for(int j = i+1; j < alphasize; j++){
+                        if(ptr(i, j) > maxscost){
+                            maxscost = ptr(i, j);
+                        }
+                    }
+                }
+                maxscost = std::min(maxscost, 2 * indel);
+            }
+
+            // about reference sequences :
+            nans = nseq;
+
+            rseq1 = refseqS.at(0);
+            rseq2 = refseqS.at(1);
+            if(rseq1 < rseq2){
+                nseq = rseq1;
+                nans = nseq * (rseq2 - rseq1);
+            }else{
+                rseq1 = rseq1 - 1;
+            }
+            refdist_matrix = py::array_t<double>({nseq, (rseq2-rseq1)});
+        } catch (const std::exception& e) {
+            py::print("Error in constructor: ", e.what());
+            throw;
+        }
+    }
+
+    double compute_distance(int is, int js, double* prev, double* curr) {
+        try {
+            auto ptr_len = seqlength.unchecked<1>();
+            int m_full = ptr_len(is);
+            int n_full = ptr_len(js);
+            int mSuf = m_full + 1, nSuf = n_full + 1;
+            int prefix = 0;
+
+            auto ptr_seq = sequences.unchecked<2>();
+            auto ptr_sm = sm.unchecked<2>();
+
+            // Skipping common prefix
+            int ii = 1, jj = 1;
+            while (ii < mSuf && jj < nSuf && ptr_seq(is, ii-1) == ptr_seq(js, jj-1)) {
+                ii++; jj++; prefix++;
+            }
+            // Skipping common suffix
+            while (mSuf > ii && nSuf > jj && ptr_seq(is, mSuf - 2) == ptr_seq(js, nSuf - 2)) {
+                mSuf--; nSuf--;
+            }
+
+            int m = mSuf - prefix;
+            int n = nSuf - prefix;
+
+            // 预处理
+            if (m == 0 && n == 0)
+                return normalize_distance(0.0, 0.0, 0.0, 0.0, norm);
+            if (m == 0) {
+                double cost = double(n) * indel;
+                double maxpossiblecost = std::abs(n - m) * indel + maxscost * std::min(m, n);
+                return normalize_distance(cost, maxpossiblecost, 0.0, double(n) * indel, norm);
+            }
+            if (n == 0) {
+                double cost = double(m) * indel;
+                double maxpossiblecost = std::abs(n - m) * indel + maxscost * std::min(m, n);
+                return normalize_distance(cost, maxpossiblecost, double(m) * indel, 0.0, norm);
+            }
+
+            using batch_t = xsimd::batch<double>;
+            constexpr std::size_t B = batch_t::size;
+
+            #pragma omp simd
+            for (int x = 0; x < n; ++x) prev[x] = double(x) * indel;
+
+            for (int i = prefix + 1; i < mSuf; ++i) {
+                curr[0] = indel * double(i - prefix);
+                int ai = ptr_seq(is, i - 1);
+
+                int j = prefix + 1;
+                for (; j + (int)B <= nSuf; j += (int)B) {
+                    // load prev[j .. j+B-1], prev[j-1 .. j+B-2]
+                    const double* prev_ptr   = prev + (j - prefix);
+                    const double* prevm1_ptr = prev + (j - 1 - prefix);
+
+                    batch_t prevj   = batch_t::load_unaligned(prev_ptr);
+                    batch_t prevjm1 = batch_t::load_unaligned(prevm1_ptr);
+
+                    // substitution costs
+                    alignas(64) double subs[B];
+                    for (std::size_t b = 0; b < B; ++b) {
+                        int jj_idx = j + int(b);
+                        int bj = ptr_seq(js, jj_idx - 1);
+                        subs[b] = (ai == bj) ? 0.0 : ptr_sm(ai, bj);
+                    }
+                    batch_t sub_batch = batch_t::load_unaligned(subs);
+
+                    // Vectorize independent candidates: del and sub
+                    batch_t cand_del = prevj + batch_t(indel);
+                    batch_t cand_sub = prevjm1 + sub_batch;
+                    batch_t vert = xsimd::min(cand_del, cand_sub);
+
+                    // Sequential propagation for insert dependencies (low overhead)
+                    double running_ins = curr[j - prefix - 1] + indel;
+                    for (std::size_t b = 0; b < B; ++b) {
+                        double v = vert.get(b);
+                        double c = std::min(v, running_ins);
+                        curr[j + int(b) - prefix] = c;
+                        running_ins = c + indel;
+                    }
+                }
+
+                // 补足尾部
+                for (; j < nSuf; ++j) {
+                    int bj = ptr_seq(js, j-1);
+                    double subcost = (ai == bj) ? 0.0 : ptr_sm(ai, bj);
+                    double delcost = prev[j - prefix] + indel;
+                    double inscost = curr[j - 1 - prefix] + indel;
+                    double subval  = prev[j - 1 - prefix] + subcost;
+                    curr[j - prefix] = std::min({ delcost, inscost, subval });
+                }
+
+                std::swap(prev, curr);
+            }
+
+            double final_cost = prev[nSuf - 1 - prefix];
+            double maxpossiblecost = std::abs(n - m) * indel + maxscost * std::min(m, n);
+            double ml = double(m) * indel;
+            double nl = double(n) * indel;
+            return normalize_distance(final_cost, maxpossiblecost, ml, nl, norm);
+
+        } catch (const std::exception& e) {
+            py::print("Error in SIMD-batch compute_distance: ", e.what());
+            throw;
+        }
+    }
+
+
+    py::array_t<double> compute_all_distances() {
+        try {
+            return dp_utils::compute_all_distances(
+                nseq,
+                fmatsize,
+                dist_matrix,
+                [this](int i, int j, double* prev, double* curr) {
+                    return this->compute_distance(i, j, prev, curr);
+                }
+            );
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> compute_refseq_distances() {
+        try {
+            auto buffer = refdist_matrix.mutable_unchecked<2>();
+
+            #pragma omp parallel
+            {
+                double* prev = dp_utils::aligned_alloc_double(static_cast<size_t>(fmatsize));
+                double* curr = dp_utils::aligned_alloc_double(static_cast<size_t>(fmatsize));
+
+                #pragma omp for schedule(static)
+                for (int rseq = rseq1; rseq < rseq2; rseq ++) {
+                    for (int is = 0; is < nseq; is ++) {
+                        double cmpres = 0;
+                        if(is != rseq){
+                            cmpres = compute_distance(is, rseq, prev, curr);
+                        }
+
+                        buffer(is, rseq - rseq1) = cmpres;
+                    }
+                }
+                dp_utils::aligned_free_double(prev);
+                dp_utils::aligned_free_double(curr);
+            }
+
+            return refdist_matrix;
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+private:
+    py::array_t<int> sequences;
+    py::array_t<double> sm;
+    double indel;
+    int norm;
+    int nseq;
+    int seqlen;
+    int alphasize;
+    int fmatsize;
+    py::array_t<int> seqlength;
+    py::array_t<double> dist_matrix;
+    double maxscost;
+
+    // about reference sequences :
+    int nans = -1;
+    int rseq1 = -1;
+    int rseq2 = -1;
+    py::array_t<double> refdist_matrix;
+};

sequenzo/dissimilarity_measures/src/OMspellDistance.cpp

@@ -0,0 +1,281 @@
+#include <pybind11/pybind11.h>
+#include <pybind11/numpy.h>
+#include <vector>
+#include <cmath>
+#include <iostream>
+#include "utils.h"
+#include "dp_utils.h"
+#ifdef _OPENMP
+    #include <omp.h>
+#endif
+#include <xsimd/xsimd.hpp>
+
+namespace py = pybind11;
+
+class OMspellDistance {
+public:
+    OMspellDistance(py::array_t<int> sequences, py::array_t<double> sm, double indel, int norm, py::array_t<int> refseqS,
+                    double timecost, py::array_t<double> seqdur, py::array_t<double> indellist, py::array_t<int> seqlength)
+            : indel(indel), norm(norm), timecost(timecost) {
+
+        py::print("[>] Starting Optimal Matching with spell(OMspell)...");
+        std::cout << std::flush;
+
+        try {
+            // ============================================
+            // parameter : sequences, sm, seqdur, indellist
+            // ============================================
+            this->sequences = sequences;
+            this->sm = sm;
+
+            this->seqdur = seqdur;
+            this->indellist = indellist;
+
+            this->seqlength = seqlength;
+
+            // ====================================================
+            // initialize nseq, seqlen, dist_matrix, fmatsize, fmat
+            // ====================================================
+            auto seq_shape = sequences.shape();
+            nseq = seq_shape[0];
+            len = seq_shape[1];
+
+            dist_matrix = py::array_t<double>({nseq, nseq});
+
+            fmatsize = len + 1;
+
+            // ====================
+            // initialize alphasize
+            // ====================
+            auto sm_shape = sm.shape();
+            alphasize = sm_shape[0];
+
+            // ==================
+            // initialize maxcost
+            // ==================
+            auto ptr = sm.mutable_unchecked<2>();
+
+            if(norm == 4){
+                maxscost = 2 * indel;
+            }else{
+                for(int i = 0; i < alphasize; i++){
+                    for(int j = i+1; j < alphasize; j++){
+                        if(ptr(i, j) > maxscost){
+                            maxscost = ptr(i, j);
+                        }
+                    }
+                }
+                maxscost = std::min(maxscost, 2 * indel);
+            }
+
+            // about reference sequences :
+            nans = nseq;
+
+            rseq1 = refseqS.at(0);
+            rseq2 = refseqS.at(1);
+            if(rseq1 < rseq2){
+                nseq = rseq1;
+                nans = nseq * (rseq2 - rseq1);
+            }else{
+                rseq1 = rseq1 - 1;
+            }
+            refdist_matrix = py::array_t<double>({nseq, (rseq2-rseq1)});
+        } catch (const std::exception& e) {
+            py::print("Error in constructor: ", e.what());
+            throw;
+        }
+    }
+
+    // 对齐分配函数 moved to dp_utils.h
+
+    double getIndel(int i, int j, int state){
+        auto ptr_indel = indellist.mutable_unchecked<1>();
+        auto ptr_dur = seqdur.mutable_unchecked<2>();
+
+        return ptr_indel(state) + timecost * ptr_dur(i, j);
+    }
+
+    double getSubCost(int i_state, int j_state, int i_x, int i_y, int j_x, int j_y){
+        auto ptr_dur = seqdur.mutable_unchecked<2>();
+
+        if(i_state == j_state){
+            double diffdur = ptr_dur(i_x, i_y) - ptr_dur(j_x, j_y);
+
+            return abs(timecost * diffdur);
+        }else{
+            auto ptr_sm = sm.mutable_unchecked<2>();
+
+            return ptr_sm(i_state, j_state) +
+                    (ptr_dur(i_x, i_y) + ptr_dur(j_x, j_y)) * timecost;
+        }
+    }
+
+    double compute_distance(int is, int js, double* prev, double* curr) {
+        try {
+            auto ptr_seq = sequences.unchecked<2>();
+            auto ptr_len = seqlength.unchecked<1>();
+            auto ptr_sm = sm.unchecked<2>();
+            auto ptr_dur = seqdur.unchecked<2>();
+            auto ptr_indel = indellist.unchecked<1>();
+
+            int i_state = 0, j_state = 0;
+            int mm = ptr_len(is);
+            int nn = ptr_len(js);
+            int mSuf = mm + 1;
+            int nSuf = nn + 1;
+
+            prev[0] = 0;
+            curr[0] = 0;
+
+            // initialize first row: cumulative insertions into js along columns
+            for (int jj = 1; jj < nSuf; jj++) {
+                int bj = ptr_seq(js, jj - 1);
+                prev[jj] = prev[jj - 1] + (ptr_indel(bj) + timecost * ptr_dur(js, jj - 1));
+            }
+
+            using batch_t = xsimd::batch<double>;
+            constexpr std::size_t B = batch_t::size;
+
+            for (int i = 1; i < mSuf; i++) {
+                i_state = ptr_seq(is, i - 1);
+                // per-row deletion cost (depends only on i_state and i position)
+                double dur_i = ptr_dur(is, i - 1);
+                double del_cost_i = ptr_indel(i_state) + timecost * dur_i;
+
+                // first column: cumulative deletions D[i][0] = D[i-1][0] + del_cost_i
+                curr[0] = prev[0] + del_cost_i;
+
+                int j = 1;
+                for (; j + (int)B <= nSuf; j += (int)B) {
+                    const double* prev_ptr = prev + j;
+                    const double* prevm1_ptr = prev + (j - 1);
+
+                    batch_t prevj = batch_t::load_unaligned(prev_ptr);
+                    batch_t prevjm1 = batch_t::load_unaligned(prevm1_ptr);
+
+                    alignas(64) double subs[B];
+                    alignas(64) double ins[B];
+                    for (std::size_t b = 0; b < B; ++b) {
+                        int jj_idx = j + (int)b - 1;
+                        int bj = ptr_seq(js, jj_idx);
+                        double dur_j = ptr_dur(js, jj_idx);
+
+                        if (i_state == bj) {
+                            subs[b] = std::abs(timecost * (dur_i - dur_j));
+                        } else {
+                            subs[b] = ptr_sm(i_state, bj) + (dur_i + dur_j) * timecost;
+                        }
+                        ins[b] = ptr_indel(bj) + timecost * dur_j;
+                    }
+
+                    batch_t sub_batch = batch_t::load_unaligned(subs);
+                    batch_t cand_del = prevj + batch_t(del_cost_i);
+                    batch_t cand_sub = prevjm1 + sub_batch;
+                    batch_t vert = xsimd::min(cand_del, cand_sub);
+
+                    double running = curr[j - 1] + ins[0];
+                    for (std::size_t b = 0; b < B; ++b) {
+                        double v = vert.get(b);
+                        double c = std::min(v, running);
+                        curr[j + (int)b] = c;
+                        if (b + 1 < B) running = c + ins[b + 1];
+                    }
+                }
+
+                // tail scalar handling
+                for (; j < nSuf; ++j) {
+                    j_state = ptr_seq(js, j - 1);
+                    double minimum = prev[j] + del_cost_i;
+                    double j_indel = curr[j - 1] + (ptr_indel(j_state) + timecost * ptr_dur(js, j - 1));
+                    double sub = prev[j - 1] + (
+                        (i_state == j_state)
+                        ? std::abs(timecost * (dur_i - ptr_dur(js, j - 1)))
+                        : (ptr_sm(i_state, j_state) + (dur_i + ptr_dur(js, j - 1)) * timecost)
+                    );
+                    curr[j] = std::min({ minimum, j_indel, sub });
+                }
+
+                std::swap(prev, curr);
+            }
+
+            double maxpossiblecost = std::abs(nn - mm) * indel + maxscost * std::min(mm, nn);
+            double ml = double(mm) * indel;
+            double nl = double(nn) * indel;
+
+            return normalize_distance(prev[nSuf - 1], maxpossiblecost, ml, nl, norm);
+        } catch (const std::exception& e) {
+            py::print("Error in compute_distance: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> compute_all_distances() {
+        try {
+            return dp_utils::compute_all_distances(
+                nseq,
+                fmatsize,
+                dist_matrix,
+                [this](int i, int j, double* prev, double* curr) {
+                    return this->compute_distance(i, j, prev, curr);
+                }
+            );
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> compute_refseq_distances() {
+        try {
+            auto buffer = refdist_matrix.mutable_unchecked<2>();
+
+            #pragma omp parallel
+            {
+                double* prev = dp_utils::aligned_alloc_double(static_cast<size_t>(fmatsize));
+                double* curr = dp_utils::aligned_alloc_double(static_cast<size_t>(fmatsize));
+
+                #pragma omp for schedule(static)
+                for (int rseq = rseq1; rseq < rseq2; rseq ++) {
+                    for (int is = 0; is < nseq; is ++) {
+                        double cmpres = 0;
+                        if(is != rseq){
+                            cmpres = compute_distance(is, rseq, prev, curr);
+                        }
+
+                        buffer(is, rseq - rseq1) = cmpres;
+                    }
+                }
+                dp_utils::aligned_free_double(prev);
+                dp_utils::aligned_free_double(curr);
+            }
+
+            return refdist_matrix;
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+private:
+    py::array_t<int> sequences;
+    py::array_t<int> seqlength;
+    py::array_t<double> sm;
+    double indel;
+    int norm;
+    int nseq;
+    int len;
+    int alphasize;
+    int fmatsize;
+    py::array_t<double> dist_matrix;
+    double maxscost;
+
+    double timecost;
+    py::array_t<double> seqdur;
+    py::array_t<double> indellist;
+
+    // about reference sequences :
+    int nans = -1;
+    int rseq1 = -1;
+    int rseq2 = -1;
+    py::array_t<double> refdist_matrix;
+};

sequenzo/dissimilarity_measures/src/dist2matrix.cpp

@@ -0,0 +1,63 @@
+#include <pybind11/pybind11.h>
+#include <pybind11/numpy.h>
+#include <vector>
+#include <iostream>
+#ifdef _OPENMP
+    #include <omp.h>
+#endif
+
+namespace py = pybind11;
+
+class dist2matrix {
+public:
+    dist2matrix(int nseq, py::array_t<int> seqdata_didxs, py::array_t<double> dist_dseqs_num)
+            : nseq(nseq) {
+
+        py::print("[>] Computing all pairwise distances...");
+        std::cout << std::flush;
+
+        try {
+            this->seqdata_didxs = seqdata_didxs;
+            this->dist_dseqs_num = dist_dseqs_num;
+
+            dist_matrix = py::array_t<double>({nseq, nseq});
+        } catch (const std::exception& e) {
+            py::print("Error in constructor: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> padding_matrix() {
+        try {
+           auto idxs_buf = seqdata_didxs.unchecked<1>();
+           auto dist_buf = dist_dseqs_num.unchecked<2>();
+           auto buffer = dist_matrix.mutable_unchecked<2>();
+
+           #pragma omp parallel for schedule(static)
+           for (int i = 0; i < nseq; ++i) {
+               for (int j = i; j < nseq; ++j) {
+                   buffer(i, j) = dist_buf(idxs_buf(i), idxs_buf(j));
+               }
+           }
+
+           #pragma omp parallel for schedule(static)
+           for (int i = 0; i < nseq; ++i) {
+               for (int j = i + 1; j < nseq; ++j) {
+                   buffer(j, i) = buffer(i, j);
+               }
+           }
+
+           return dist_matrix;
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+private:
+    py::array_t<int> seqdata_didxs;
+    py::array_t<double> dist_dseqs_num;
+    int nseq = 0;
+
+    py::array_t<double> dist_matrix;
+};