Removes unecessary tests

This commit is contained in:
IAlibay
2020-07-15 18:05:34 +01:00
parent 720a209440
commit d70b1e6caa

View File

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