| import tempfile |
| from pathlib import Path |
|
|
| from tests import golden_data |
| from haddock.clis import cli_score |
|
|
| import io |
| from contextlib import redirect_stdout |
| import os |
|
|
|
|
| def test_cli_score(): |
| """Test the haddock3-score CLI.""" |
| pdb_f = Path(golden_data, "protprot_complex_1.pdb") |
| |
| with tempfile.TemporaryDirectory(dir=".") as tmpdir: |
| |
| f = io.StringIO() |
| with redirect_stdout(f): |
| cli_score.main(pdb_f, tmpdir, full=True, keep_all=False) |
| out = f.getvalue().split(os.linesep) |
| assert out[-3].startswith("> HADDOCK-score (emscoring) = ") |
| assert out[-2].startswith("> vdw") |
|
|
| |
| f = io.StringIO() |
| with redirect_stdout(f): |
| cli_score.main(pdb_f, tmpdir, full=True, keep_all=False, w_vdw=0.5) |
| out = f.getvalue().split(os.linesep) |
| assert out[4].startswith("> HADDOCK-score = (0.5 * vdw) + ") |
|
|
| |
| kwargs_dict = { |
| "elecflag": "False", |
| "epsilon": "2.0", |
| "nemsteps": "100", |
| } |
| f = io.StringIO() |
| with redirect_stdout(f): |
| cli_score.main(pdb_f, tmpdir, full=True, keep_all=False, **kwargs_dict) |
| out = f.getvalue().split(os.linesep) |
|
|
| assert out[0].startswith( |
| "* ATTENTION * Value (False) of parameter elecflag different from default" |
| ) |
| assert out[1].startswith( |
| "* ATTENTION * Value (2.0) of parameter epsilon different from default" |
| ) |
| assert out[2].startswith( |
| "* ATTENTION * Value (100) of parameter nemsteps different from default" |
| ) |
| |
| assert out[4].startswith("used emscoring parameters: ") |
| assert out[4].split("elecflag':")[1].split(",")[0].strip() == "False" |
|
|
| assert out[-3].startswith("> HADDOCK-score (emscoring) = ") |
|
|
