"""Test the libclust library.""" import os import random import tempfile from pathlib import Path from typing import cast import numpy as np import pytest from haddock.libs.libclust import ( MAX_NB_ENTRY_HTML_MATRIX, add_cluster_info, plot_cluster_matrix, write_structure_list, ) from haddock.libs.libontology import PDBFile from . import golden_data @pytest.fixture def protprot_input_models(): """Prot-prot input.""" return [ PDBFile( Path(golden_data, "protprot_complex_1.pdb"), path=golden_data, score=-42 ), PDBFile( Path(golden_data, "protprot_complex_2.pdb"), path=golden_data, score=-17 ), ] @pytest.fixture def big_distance_matrix_data(): """Big distance matrix data.""" bigmatrix = [] for i in range(1, MAX_NB_ENTRY_HTML_MATRIX + 1): for j in range(i + 1, MAX_NB_ENTRY_HTML_MATRIX + 2): bigmatrix.append(f"{i}\t{j}\t{random.random():.2f}") return bigmatrix @pytest.fixture def small_distance_matrix_data(): """Distance matrix data.""" small = 10 matrix = [] for i in range(1, small): for j in range(i + 1, small + 1): matrix.append(f"{i}\t{j}\t{random.random():.2f}") return matrix def test_write_structure_list(protprot_input_models): """Test write_structure_list function.""" # fake clustering clustered_models = [protprot_input_models[0]] clustered_models[0].clt_id = 1 cl_fname = "clustfcc.tsv" write_structure_list(protprot_input_models, clustered_models, cl_fname) observed_file_content = open(cl_fname, "r").read() expected_file_content = ( f"rank\tmodel_name\tscore\tcluster_id{os.linesep}" f"1\tprotprot_complex_1.pdb\t-42.00\t1{os.linesep}" f"2\tprotprot_complex_2.pdb\t-17.00\t-{os.linesep}" f"{os.linesep}" ) assert observed_file_content == expected_file_content os.unlink(cl_fname) def test_plot_cluster_matrix_big(big_distance_matrix_data): """Test test_plot_cluster_matrix_big function with big matrix.""" with tempfile.TemporaryDirectory(dir=".") as tmpdir: # Write matrix matrix_path = f"{tmpdir}bigmatrix.mat" with open(matrix_path, "w") as f: f.write("\n".join(big_distance_matrix_data)) # Run function figure_path = plot_cluster_matrix( matrix_path, list(range(MAX_NB_ENTRY_HTML_MATRIX + 1)), [str(i + 1) for i in range(MAX_NB_ENTRY_HTML_MATRIX + 1)], dttype="random", diag_fill=0.5, color_scale="Blues", reverse=False, output_fname="clust_matrix_test_big", ) # Check output assert figure_path is None assert not Path("clust_matrix_test_big.html").exists() Path(matrix_path).unlink(missing_ok=False) def test_plot_cluster_matrix(small_distance_matrix_data): """Test test_plot_cluster_matrix_big function with small matrix.""" with tempfile.TemporaryDirectory(dir=".") as tmpdir: # Write matrix matrix_path = f"{tmpdir}smallmatrix.mat" with open(matrix_path, "w") as f: f.write("\n".join(small_distance_matrix_data)) # Run function figure_path = plot_cluster_matrix( matrix_path, list(range(10)), [str(i + 1) for i in range(10)], dttype="random", diag_fill=0.5, color_scale="Blues", reverse=True, output_fname="clust_matrix_test_small", ) # Check output assert os.path.exists(figure_path) assert Path(figure_path).stat().st_size != 0 assert Path(figure_path).suffix == ".html" Path(figure_path).unlink(missing_ok=False) Path(matrix_path).unlink(missing_ok=False) def test_add_cluster_info(protprot_input_models): # first 5 -> pdbs_cluster_2 (worse cluster), last 5 -> pdbs_cluster_1 (better cluster) scores = [+10.0, +20.0, +30.0, +40.0, +50.0, -410.0, -420.0, -430.0, -440.0, -450.0] input_pdbs = [ PDBFile(file_name=f"{i}.pdb", score=score) for i, score in enumerate(scores) ] # split so we get two sets of models mid = len(input_pdbs) // 2 pdbs_cluster_1 = input_pdbs[mid:] avg_1 = float(np.average(scores[mid:])) pdbs_cluster_2 = input_pdbs[:mid] avg_2 = float(np.average(scores[:mid])) # create cluster information # [(cluster_id, average-score)] input_l = [(1, avg_1), (2, avg_2)] # Make sure the PDBFiles are not created with any cluster information for p in input_pdbs: assert p.clt_id is None assert p.clt_rank is None assert p.clt_model_rank is None observed = add_cluster_info(input_l, clt_dic={1: pdbs_cluster_1, 2: pdbs_cluster_2}) # assert that the cluster information was added to the models for p in observed: assert p.clt_id is not None assert p.clt_rank is not None assert p.clt_model_rank is not None # assert the order has changed assert observed[0] is not input_pdbs[0] # check they were properly sorted assert cast(float, observed[0].score) < cast(float, observed[-1].score)