Removes unecessary tests
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@@ -154,67 +154,3 @@ def test_regression(pdb, options, tmp_path):
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if ref_path is not None:
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if ref_path is not None:
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compare_output(pdb, tmp_path, ref_path)
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compare_output(pdb, tmp_path, ref_path)
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def run_propka_stream(options, input_file, filename, tmp_path):
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"""Run PROPKA software.
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Args:
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options: list of PROPKA options
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input_file: file-like PDB object
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tmp_path: path for working directory
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"""
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options += [filename]
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args = loadOptions(options)
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try:
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_LOGGER.warning(
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"Working in tmpdir {0:s} because of PROPKA file output; "
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"need to fix this.".format(str(tmp_path)))
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cwd = Path.cwd()
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os.chdir(tmp_path)
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parameters = read_parameter_file(args.parameters, Parameters())
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molecule = MolecularContainer(parameters, args)
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molecule = read_molecule_file(input_file, molecule,
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filename=filename)
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molecule.calculate_pka()
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molecule.write_pka()
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if args.generate_propka_input:
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molecule.write_propka()
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finally:
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os.chdir(cwd)
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@pytest.mark.parametrize("pdb, options", [
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pytest.param("1FTJ-Chain-A", [], id="1FTJ-Chain-A: no options"),
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pytest.param('1HPX', [], id="1HPX: no options"),
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pytest.param('4DFR', [], id="4DFR: no options"),
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pytest.param('3SGB', [], id="3SGB: no options"),
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pytest.param('3SGB-subset', [
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"--titrate_only",
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"E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"],
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id="3SGB: --titrate_only"),
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pytest.param('1HPX-warn', ['--quiet'], id="1HPX-warn: --quiet")])
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def test_filestream_regression(pdb, options, tmp_path):
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"""Basic regression but using streams for the input PDB file"""
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path_dict = get_test_dirs()
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ref_path = path_dict["results"] / ("{0:s}.dat".format(pdb))
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if ref_path.is_file():
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ref_path = ref_path.resolve()
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else:
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_LOGGER.warning("Missing results file for comparison: {0:s}".format(
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str(ref_path)))
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ref_path = None
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pdb_path = path_dict["pdbs"] / ("{0:s}.pdb".format(pdb))
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if pdb_path.is_file():
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pdb_path = pdb_path.resolve()
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#input_file = open(pdb_path)
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with open(pdb_path, 'r') as writer:
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io_file = StringIO(writer.read())
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else:
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errstr = "Missing PDB file: {0:s}".format(pdb_path)
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raise FileNotFoundError(errstr)
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tmp_path = Path(tmp_path).resolve()
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run_propka_stream(options, io_file, f"{pdb}.pdb", tmp_path)
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if ref_path is not None:
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compare_output(pdb, tmp_path, ref_path)
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