sequenzo 0.1.21__cp312-cp312-macosx_10_9_x86_64.whl

sequenzo/dissimilarity_measures/get_substitution_cost_matrix.py

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+"""
+@Author  : 李欣怡
+@File    : get_substitution_cost_matrix.py
+@Time    : 2024/11/11 12:00
+@Desc    : Compute substitution costs and substitution-cost/proximity matrix
+"""
+
+import pandas as pd
+import numpy as np
+
+from .utils.get_sm_trate_substitution_cost_matrix import get_sm_trate_substitution_cost_matrix
+from sequenzo.define_sequence_data import SequenceData
+from sequenzo.sequence_characteristics.overall_cross_sectional_entropy import get_cross_sectional_entropy
+from .get_distance_matrix import with_missing_warned
+
+def get_substitution_cost_matrix(seqdata, method, cval=None, miss_cost=None, time_varying=False,
+                                 weighted=True, transition="both", lag=1, miss_cost_fixed=None,
+                                 **kwargs):
+    if 'with_missing' in kwargs and not with_missing_warned:
+        print("[!] 'with_missing' has been removed and is ignored.")
+        print("    Missing values are always included by default, consistent with TraMineR.")
+
+    # ================
+    # Check Parameters
+    # ================
+    if not isinstance(seqdata, SequenceData):
+        raise ValueError(" [!] data is NOT a sequence object, see SequenceData function to create one.")
+
+    metlist = ["CONSTANT", "TRATE", "INDELS", "INDELSLOG"]
+    if method not in metlist:
+        raise ValueError(f" [!] method must be one of: {', '.join(metlist)}.")
+
+    transitionlist = ["previous", "next", "both"]
+    if transition not in transitionlist:
+        raise ValueError(f" [!] transition must be one of: {', '.join(transitionlist)}.")
+
+    return_result = {"indel": 1}
+
+    cval4cond = time_varying and method == "TRATE" and transition == "both"
+    if cval is None:
+        cval = 4 if cval4cond else 2
+    if miss_cost is None:
+        miss_cost = cval
+    if miss_cost_fixed is None:
+        miss_cost_fixed = False if method in ["INDELS", "INDELSLOG"] else True
+
+    states = seqdata.states.copy()
+    alphsize = len(states) + 1
+
+    # ==================
+    # Process "CONSTANT"
+    # ==================
+    if method == "CONSTANT":
+        if cval is None:
+            raise ValueError("[!] No value for the constant substitution-cost.")
+
+        if time_varying:
+            time = seqdata.seqdata.shape[1]
+
+            print(
+                f"  - Creating {alphsize}x{alphsize}x{time} time varying substitution-cost matrix using {cval} as constant value.")
+            costs = np.full((time, alphsize, alphsize), cval)
+
+            for i in range(time):
+                np.fill_diagonal(costs[i, :, :], 0)  # Set diagonal to 0 in each time slice
+        else:
+            print(f"  - Creating {alphsize}x{alphsize} substitution-cost matrix using {cval} as constant value")
+            costs = np.full((alphsize, alphsize), cval)
+            np.fill_diagonal(costs, 0)  # Set diagonal to 0
+
+    # ===============
+    # Process "TRATE"
+    # ===============
+    if method == "TRATE":
+        print("[>] Transition-based substitution-cost matrix (TRATE) initiated...")
+        print(f"  - Computing transition probabilities for: [{', '.join(map(str, seqdata.states))}]")   # Because the matrix CLARA is passing in is a number
+
+        if time_varying:
+            tr = get_sm_trate_substitution_cost_matrix(seqdata, time_varying=True, weighted=weighted, lag=lag)
+
+            tmat = tr.shape[1]               # Number of states (since tr is three dimensions np.ndarray, the first dimension is time)
+            time = seqdata.seqdata.shape[1]  # Total number of time points
+            costs = np.zeros((time, alphsize, alphsize))
+
+            # Function to compute the cost according to transition rates
+            def tratecostBoth(trate, t, state1, state2, debut, fin):
+                cost = 0
+                if not debut:
+                    # the first state
+                    cost -= trate[t - 1, state1, state2] + trate[t - 1, state2, state1]
+                if not fin:
+                    # the last state
+                    cost -= trate[t, state1, state2] + trate[t, state2, state1]
+                return cost + cval if not debut and not fin else cval + 2 * cost
+
+            def tratecostPrevious(trate, t, state1, state2, debut, fin):
+                cost = 0
+                if not debut:
+                    # the first state
+                    cost -= trate[t - 1, state1, state2] + trate[t - 1, state2, state1]
+                return cval + cost
+
+            def tratecostNext(trate, t, state1, state2, debut, fin):
+                cost = 0
+                if not fin:
+                    # the last state
+                    cost -= trate[t, state1, state2] + trate[t, state2, state1]
+                return cval + cost
+
+            if transition == "previous":
+                tratecost = tratecostPrevious
+            elif transition == "next":
+                tratecost = tratecostNext
+            else:
+                tratecost = tratecostBoth
+
+            for t in range(time):
+                for i in range(tmat - 1):
+                    for j in range(i + 1, tmat):
+                        cost = max(0, tratecost(tr, t, i, j, debut=(t == 0), fin=(t == time - 1)))
+                        costs[t, i, j] = cost
+                        costs[t, j, i] = cost
+
+        else:
+            tr = get_sm_trate_substitution_cost_matrix(seqdata, time_varying=False, weighted=weighted, lag=lag)
+
+            tmat = tr.shape[0]
+            costs = np.zeros((alphsize, alphsize))
+
+            for i in range(1, tmat - 1):
+                for j in range(i + 1, tmat):
+                    cost = cval - tr[i, j] - tr[j, i]
+                    costs[i, j] = cost
+                    costs[j, i] = cost
+
+            indel = 0.5 * np.max(costs)
+
+            return_result['indel'] = indel
+
+    # ================================
+    # Process "INDELS" and "INDELSLOG"
+    # ================================
+    if method in ["INDELS", "INDELSLOG"]:
+        if time_varying:
+            indels = get_cross_sectional_entropy(seqdata, return_format="dict")['Frequencies']
+        else:
+            ww = seqdata.weights
+            if ww is None:
+                ww = np.ones(seqdata.seqdata.shape[0])
+
+            flat_seq = seqdata.values.flatten(order='F')
+            weights_rep = np.repeat(ww, seqdata.seqdata.shape[1])
+            df = pd.DataFrame({'state': flat_seq, 'weight': weights_rep})
+            weighted_counts = df.groupby('state')['weight'].sum()
+
+            weighted_prob = weighted_counts / weighted_counts.sum()
+            states_num = range(1, len(seqdata.states) + 1)
+            indels = np.array([weighted_prob.get(s, 0) for s in states_num])
+
+        indels[np.isnan(indels)] = 1
+        if method == "INDELSLOG":
+            indels = np.log(2 / (1 + indels))
+        else:
+            indels = 1 / indels
+            indels[np.isinf(indels)] = 1e15  # 避免cast警告
+
+        if time_varying:
+            return_result['indel'] = indels
+        else:
+            return_result['indel'] = np.insert(indels, 0, 0)    # cause C++ is 1-indexed
+
+        if time_varying:
+            time = seqdata.seqdata.shape[1]
+
+            print(
+                f"  - Creating {alphsize}x{alphsize}x{time} time varying substitution-cost matrix using {cval} as constant value.")
+            costs = np.full((time, alphsize, alphsize), 0.0)
+
+            for t in range(time):
+                for i in range(1, alphsize):
+                    for j in range(1, alphsize):
+                        if i != j:
+                            val = indels.iloc[i - 1, t] + indels.iloc[j - 1, t]
+                            costs[t, i, j] = np.clip(val, -1e15, 1e15)  # 避免cast警告
+
+        else:
+            costs = np.full((alphsize, alphsize), 0.0)
+            for i in range(1, alphsize):
+                for j in range(1, alphsize):
+                    if i != j:
+                        costs[i, j] = indels[i - 1] + indels[j - 1]
+            costs[np.isinf(costs)] = 1e15  # 避免cast警告
+
+    # =================================
+    # Process the Cost of Missing Value
+    # =================================
+    if seqdata.ismissing and miss_cost_fixed:
+        if time_varying:
+            costs[:, alphsize - 1, :alphsize - 1] = miss_cost
+            costs[:, :alphsize - 1, alphsize - 1] = miss_cost
+        else:
+            costs[alphsize - 1, :alphsize - 1] = miss_cost
+            costs[:alphsize - 1, alphsize - 1] = miss_cost
+
+    # ===============================
+    # Setting Rows and Columns Labels
+    # ===============================
+    if time_varying:    # 3D
+        costs = costs
+    else:   # 2D
+        states.insert(0, "null")
+        costs = pd.DataFrame(costs, index=states, columns=states, dtype=float)
+
+    # ===============================
+    # Calculate the Similarity Matrix
+    # ===============================
+    return_result['sm'] = costs
+
+    return return_result
+
+
+# Define seqsubm as an alias for backward compatibility
+def seqsubm(*args, **kwargs):
+    return get_substitution_cost_matrix(*args, **kwargs)['sm']
+
+
+if __name__ == "__main__":
+    df = pd.read_csv('D:/country_co2_emissions_missing.csv')
+
+    time = list(df.columns)[1:]
+
+    states = ['Very Low', 'Low', 'Middle', 'High', 'Very High']
+
+    sequence_data = SequenceData(df, time=time, id_col="country", states=states)
+
+    sm = get_substitution_cost_matrix(sequence_data,
+                                      method="CONSTANT",
+                                      cval=2,
+                                      time_varying=False)
+
+    print("===============")

sequenzo/dissimilarity_measures/src/DHDdistance.cpp

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+#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 DHDdistance{
+public:
+    DHDdistance(py::array_t<int> sequences, py::array_t<double> sm, int norm, double maxdist, py::array_t<int> refseqS)
+            : norm(norm), maxdist(maxdist){
+        py::print("[>] Starting (Dynamic) Hamming Distance(DHD/HAM)...");
+        std::cout << std::flush;
+
+        try{
+            this->sequences = sequences;
+            this->sm = sm;
+
+            auto seq_shape = sequences.shape();
+            nseq = seq_shape[0];
+            len = seq_shape[1];
+
+            dist_matrix = py::array_t<double>({nseq, nseq});
+
+            // 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) {
+        try {
+            int m = len;
+            int n = len;
+            int minimum = m;
+            if(n < m) minimum = n;
+            double cost = 0;
+
+            auto ptr_sm = sm.unchecked<3>();
+            auto ptr_seq = sequences.unchecked<2>();
+
+            // 使用 SIMD 批量处理
+            const int simd_width = xsimd::batch<double>::size;
+            int i = 0;
+
+            for(; i + simd_width <= minimum; i += simd_width) {
+                alignas(32) int seq_is[simd_width];
+                alignas(32) int seq_js[simd_width];
+                alignas(32) double tmp[simd_width];
+
+                // 加载序列
+                for(int j = 0; j < simd_width; j++) {
+                    seq_is[j] = ptr_seq(is, i + j);
+                    seq_js[j] = ptr_seq(js, i + j);
+                }
+                xsimd::batch<int> batch_seq_is = xsimd::load_unaligned(seq_is);
+                xsimd::batch<int> batch_seq_js = xsimd::load_unaligned(seq_js);
+
+                // 比较是否相等
+                auto equal_mask = (batch_seq_is == batch_seq_js);
+                for(int j = 0; j < simd_width; j++) {
+                    tmp[j] = equal_mask.get(j) ? 0.0 : ptr_sm(i + j, seq_is[j], seq_js[j]);
+                }
+
+                xsimd::batch<double> costs = xsimd::load_unaligned(tmp);
+                cost += xsimd::reduce_add(costs);
+            }
+
+            // 处理尾部：用 SIMD 填充无效数据
+            for(; i < minimum; i += simd_width) {
+                alignas(32) double tmp[simd_width];
+                int bound = std::min(simd_width, minimum - i);
+                for(int j = 0; j < simd_width; j++) {
+                    tmp[j] = (j < bound) ? ptr_sm(i + j, ptr_seq(is, i + j), ptr_seq(js, i + j)) : 0.0;
+                }
+                xsimd::batch<double> costs = xsimd::load_unaligned(tmp);
+                cost += xsimd::reduce_add(costs);
+            }
+
+            return normalize_distance(cost, maxdist, maxdist, maxdist, 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_simple(
+                nseq,
+                dist_matrix,
+                [this](int i, int j){ return this->compute_distance(i, j); }
+            );
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> compute_refseq_distances() {
+        try {
+            return dp_utils::compute_refseq_distances_simple(
+                nseq,
+                rseq1,
+                rseq2,
+                refdist_matrix,
+                [this](int is, int rseq){ return this->compute_distance(is, rseq); }
+            );
+        } 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;
+    int norm;
+    int nseq;
+    int len;
+    py::array_t<double> dist_matrix;
+    double maxdist;
+
+    py::array_t<int> refseqS;
+    int nans = -1;
+    int rseq1 = -1;
+    int rseq2 = -1;
+    py::array_t<double> refdist_matrix;
+};

sequenzo/dissimilarity_measures/src/LCPdistance.cpp

@@ -0,0 +1,114 @@
+#include <pybind11/pybind11.h>
+#include <pybind11/numpy.h>
+#include <vector>
+#include <iostream>
+#include "utils.h"
+#include "dp_utils.h"
+
+namespace py = pybind11;
+
+class LCPdistance{
+public:
+    LCPdistance(py::array_t<int> sequences, int norm, int sign, py::array_t<int> refseqS)
+                : norm(norm), sign(sign){
+        py::print("[>] Starting (Reverse) Longest Common Prefix(LCP/RLCP)...");
+        std::cout << std::flush;
+
+        try{
+            this->sequences = sequences;
+
+            auto seq_shape = sequences.shape();
+            nseq = seq_shape[0];
+            len = seq_shape[1];
+
+            dist_matrix = py::array_t<double>({nseq, nseq});
+
+            // 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) {
+        try {
+            int m = len;
+            int n = len;
+            int minimum = m;
+            if(n < m) minimum = n;
+
+            int length = 0;
+            auto ptr_seq = sequences.unchecked<2>();
+
+            if(sign > 0){
+                while(ptr_seq(is, length) == ptr_seq(js, length) && length < minimum){
+                    length ++;
+                }
+            } else{
+                length = 1;
+                while(ptr_seq(is, (m - length)) == ptr_seq(js, (n - length)) && length <= minimum){
+                    length ++;
+                }
+                length --;
+            }
+
+            return normalize_distance(n+m-2.0*length, n+m, m, n, 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_simple(
+                nseq,
+                dist_matrix,
+                [this](int i, int j){ return this->compute_distance(i, j); }
+            );
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+    py::array_t<double> compute_refseq_distances() {
+        try {
+            return dp_utils::compute_refseq_distances_simple(
+                nseq,
+                rseq1,
+                rseq2,
+                refdist_matrix,
+                [this](int is, int rseq){ return this->compute_distance(is, rseq); }
+            );
+        } catch (const std::exception& e) {
+            py::print("Error in compute_all_distances: ", e.what());
+            throw;
+        }
+    }
+
+private:
+    py::array_t<int> sequences;
+    int norm;
+    int nseq;
+    int len;
+    int sign;
+    py::array_t<double> dist_matrix;
+
+    py::array_t<int> refseqS;
+    int nans = -1;
+    int rseq1 = -1;
+    int rseq2 = -1;
+    py::array_t<double> refdist_matrix;
+};