| 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 = 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 = 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) |
| |
| 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 |
| |
