Merge pull request #2 from dkoslicki/main

add script that computes and prints the three different ways to make …

compare_matrices.py

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+# This script will compare the handful of ways we can construct a distance matrix/tree
+# using ANI & containment
+
+# This command imports all the functions in compare_distances so I don't need to copy over code
+from compare_distances import *
+import subprocess
+import os
+import numpy as np
+import sourmash as sm
+
+out_dir = 'comparing_matrices'
+os.makedirs(out_dir, exist_ok=True)
+
+###########
+# Mahmudur code to generate the matrices. Note: this uses the construct_fmh_sketches.py
+genome_list_filename = 'genome-list-bacteria'
+sketch_directory = 'fmh_sketches_bacteria'
+k = 21
+scale_factor = 0.1
+seed = 0
+dist_matrix_filename = 'pairwise_dist_matrix'
+
+list_genomes_sketches = []
+
+# read sketches
+genome_list = read_genome_list(genome_list_filename)
+for (gname, gpath) in genome_list:
+    sketch_filename = sketch_directory + '/fmh_sketch_k_' + str(k) + '_scale_f_' + str(scale_factor) + '_seed_' + str(seed) + '_genome_' + gname
+    fmh = read_sourmash_sketch(sketch_filename, scale_factor)
+    list_genomes_sketches.append( (gname, fmh) )
+
+# construct the ANI, distance, and (average) containment matrices
+mrh_ANI_matrix = []
+mrh_distance_matrix = []
+mrh_containment_matrix = []
+for i in range(len(list_genomes_sketches)):
+    distance_list = []
+    containment_list = []
+    ANI_list = []
+    for j in range(len(list_genomes_sketches)):
+        if i == j:
+            distance = 0.0
+            containment = 1.0
+            ANI = 1.0
+        else:
+            fmh1 = list_genomes_sketches[i][1]
+            fmh2 = list_genomes_sketches[j][1]
+            d1 = containment_to_mutation_rate(fmh1.get_containment(fmh2), k)
+            d2 = containment_to_mutation_rate(fmh2.get_containment(fmh1), k)
+            c1 = fmh1.get_containment(fmh2)
+            c2 = fmh2.get_containment(fmh1)
+            containment = (c1 + c2) / 2.0
+            distance = (d1 + d2) / 2.0
+            ANI = 1 - distance
+        distance_list.append(distance)
+        containment_list.append(containment)
+        ANI_list.append(ANI)
+    mrh_distance_matrix.append(distance_list)
+    mrh_containment_matrix.append(containment_list)
+    mrh_ANI_matrix.append(ANI_list)
+mrh_distance_matrix = np.array(mrh_distance_matrix)
+mrh_containment_matrix = np.array(mrh_containment_matrix)
+mrh_ANI_matrix = np.array(mrh_ANI_matrix)
+np.set_printoptions(precision=4)
+print(f"mrh ANI matrix: {mrh_ANI_matrix}")
+# export to numpy
+for mat_type in ["distance", "ANI", "containment"]:
+    save_name = f"mrh_{mat_type}_matrix"
+    np.save(os.path.join(out_dir, save_name), vars()['mrh_' + mat_type + '_matrix'])
+    # save the file names
+    with open(f"{save_name}.labels.txt", 'w') as fid:
+        for name, _ in genome_list:
+            fid.write(name)
+
+####################################
+# Use the built-in sourmash approach
+# Remove the sketches if they are already there
+sketch_dir = os.path.join(out_dir, 'sourmash_sketches_bacteria')
+os.makedirs(sketch_dir, exist_ok=True)
+# Build the sketches
+sketch_command = f"sourmash compute -k 21 --scale 10 --output-dir {sketch_dir} "
+for _, gpath in genome_list:
+    sketch_command += gpath + ' '
+subprocess.call(sketch_command, shell=True)
+# Then run sourmash compare with ANI
+save_prefix = 'sourmash_compare_ANI'
+compare_ANI_command = f"sourmash compare -k 21 --ani --avg-containment -o {save_prefix}.cmp "
+for _, gpath in genome_list:
+    sig_path = os.path.join(sketch_dir, gpath.split('/')[-1]) + '.sig'
+    compare_ANI_command += sig_path + ' '
+subprocess.call(compare_ANI_command, shell=True)
+sm_compare_ANI_matrix = np.load(f"{save_prefix}.cmp")
+# Then run sourmash compare with containment
+save_prefix = 'sourmash_compare_containment'
+compare_containment_command = f"sourmash compare -k 21 --containment -o {save_prefix}.cmp "
+for _, gpath in genome_list:
+    sig_path = os.path.join(sketch_dir, gpath.split('/')[-1]) + '.sig'
+    compare_containment_command += sig_path + ' '
+subprocess.call(compare_containment_command, shell=True)
+sm_compare_containment_matrix = np.load(f"{save_prefix}.cmp")
+
+
+####################################
+# Use the ANI estimate from https://github.com/sourmash-bio/sourmash/blob/851dc2b1dc215ef59f0b5a81d67900329690aa91/tests/test_signature.py#L431
+tessa_dist_matrix = []
+tessa_ANI_matrix = []
+tessa_containment_matrix = []
+for _, gpath1 in genome_list:
+    ANI_list = []
+    dist_list = []
+    cont_list = []
+    for _, gpath2 in genome_list:
+        sig_path1 = os.path.join(sketch_dir, gpath1.split('/')[-1]) + '.sig'
+        sig_path2 = os.path.join(sketch_dir, gpath2.split('/')[-1]) + '.sig'
+        ss1 = sm.load_one_signature(sig_path1, ksize=21)
+        ss2 = sm.load_one_signature(sig_path2, ksize=21)
+        s1_cont_s2 = ss1.containment_ani(ss2, estimate_ci=True)
+        s2_cont_s1 = ss2.containment_ani(ss1, estimate_ci=True)
+        dist = (s1_cont_s2.dist + s2_cont_s1.dist) / 2.0
+        ANI = 1 - dist
+        ANI_list.append(ANI)
+        dist_list.append(dist)
+        cont_list.append(ss1.avg_containment(ss2))
+    tessa_dist_matrix.append(dist_list)
+    tessa_ANI_matrix.append(ANI_list)
+    tessa_containment_matrix.append(cont_list)
+tessa_dist_matrix = np.array(tessa_dist_matrix)
+tessa_ANI_matrix = np.array(tessa_ANI_matrix)
+tessa_containment_matrix = np.array(tessa_containment_matrix)
+np.save(os.path.join(out_dir, "tessa_ANI_matrix"), tessa_ANI_matrix)
+np.save(os.path.join(out_dir, "tessa_dist_matrix"), tessa_dist_matrix)
+np.save(os.path.join(out_dir, "tessa_containment_matrix"), tessa_containment_matrix)
+
+################
+# Then compare everything
+print(f"Mahmudur ANI: {mrh_ANI_matrix}")
+print(f"Sourmash compare ANI: {sm_compare_ANI_matrix}")
+print(f"Tessa ANI: {tessa_ANI_matrix}")

environment.yml

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+name: phylo-ani
+channels:
+  - conda-forge
+  - bioconda
+  - defaults
+dependencies:
+  - sourmash=4.4
+  - biopython
+  - mmh3
+  # temporary: install sourmash 'latest' branch to get `--avg-containment`
+  - rust
+  - pip
+  - pip:
+    - git+https://github.com/sourmash-bio/sourmash@latest