import tempfile from haddock.libs.libplots import read_capri_table from haddock.libs.libinteractive import handle_ss_file, look_for_capri, handle_clt_file import pytest from pathlib import Path import numpy as np from . import golden_data @pytest.fixture def example_capri_df_ss(): """Provide example capri_ss.tsv filename.""" return read_capri_table(Path(golden_data, "capri_ss_example.tsv")) def test_handle_ss_file(example_capri_df_ss): """Test handle_ss_file function.""" prev_cluster_ranking = example_capri_df_ss['cluster_ranking'] df_ss = example_capri_df_ss df_ss['cluster_ranking'] = df_ss['cluster_id'] df_ss, clt_ranks_dict = handle_ss_file(df_ss) assert (df_ss['cluster_ranking'].values == prev_cluster_ranking.values).all() assert len(clt_ranks_dict) == 39 assert clt_ranks_dict[16] == 1 assert clt_ranks_dict[1] == 2 assert clt_ranks_dict[34] == 39 def test_handle_ss_file_unclustered(example_capri_df_ss): """Test handle_ss_file function with unclustered data.""" df_ss = example_capri_df_ss.copy() df_ss['cluster_id'] = '-' df_ss['cluster_ranking'] = "-" df_ss['model-cluster_ranking'] = "-" df_ss, clt_ranks_dict = handle_ss_file(df_ss) assert clt_ranks_dict == {"-": 1} assert df_ss['cluster_ranking'].values[0] == "-" def test_handle_clt_file(example_capri_df_ss): """Test handle_clt_file function.""" clt_ranks_dict = { 16: 1, 1: 2, 13: 3, 4: 4, 5: 5, 23: 6, 18: 7, 17: 8, 12: 9, 7: 10, 8: 11, 28: 12, 31: 13, 11: 14, 20: 15, 2: 16, 6: 17, 3: 18, 24: 19, 15: 20, 32: 21, 26: 22, 25: 23, 9: 24, 30: 25, 19: 26, 38: 27, 22: 28, 10: 29, 33: 30, 21: 31, 36: 32, 29: 33, 14: 34, 27: 35, 35: 36, 37: 37, 39: 38, 34: 39} df_clt = handle_clt_file(example_capri_df_ss, clt_ranks_dict) assert df_clt.shape == (39, 27) # first row first_row = df_clt.iloc[0] assert first_row['cluster_rank'] == 1 assert first_row['cluster_id'] == 16 assert first_row['n'] == 14 assert np.isclose(first_row['score'], -36.37725) # last row last_row = df_clt.iloc[-1] assert last_row['cluster_rank'] == 39 assert last_row['cluster_id'] == 34 assert last_row['n'] == 5 assert np.isclose(last_row['elec'], -2.79250) def test_look_for_capri(): """Test look_for_capri function.""" with tempfile.TemporaryDirectory() as tmpdirname: run_dir = Path(tmpdirname) # touch some files Path(run_dir, "0_topoaa").mkdir() Path(run_dir, "1_caprieval").mkdir() Path(run_dir, "2_clustrsmd").mkdir() capri_folder = look_for_capri(run_dir, 2) exp_capri_folder = Path(run_dir, "1_caprieval") assert capri_folder == exp_capri_folder