Initial removal of PROPKA input

This commit is contained in:
IAlibay
2020-11-17 23:31:24 +00:00
parent 9dfd87a0eb
commit 239c8183c9
11 changed files with 63 additions and 284 deletions

View File

@@ -30,6 +30,7 @@ def test_single_file(tmpdir, pdb, options):
with tmpdir.as_cwd():
pkrun.single(filename, options)
compare_output(pdb, Path.cwd(), ref_path)
assert os.path.isfile(f'{pdb}.pka')
@pytest.mark.parametrize("pdb, options", [
@@ -51,6 +52,7 @@ def test_single_filestream(tmpdir, pdb, options):
with tmpdir.as_cwd():
pkrun.single(filename, options, stream=filestream)
compare_output(pdb, Path.cwd(), ref_path)
assert os.path.isfile(f'{pdb}.pka')
filestream.close()
@@ -69,27 +71,10 @@ def test_single_nopka(tmpdir):
assert not os.path.isfile(f"{pdb}.pka")
def test_single_propka_input(tmpdir):
"""Basic test to check that the propka_input file is written when
`--generate-propka-input` is passed"""
pdb = "1FTJ-Chain-A"
options = ('--generate-propka-input',)
ref_path, pdb_path = get_paths(pdb)
filename = f"{pdb}.pdb"
with open(pdb_path, 'r') as writer:
filestream = StringIO(writer.read())
with tmpdir.as_cwd():
pkrun.single(filename, options, stream=filestream)
assert os.path.isfile(f"{pdb}.propka_input")
def test_single_extra_files_logwarn(tmpdir, caplog):
"""Tests that a logging warning is thrown if passing files via optargs"""
pdb = "1FTJ-Chain-A"
options = ('-f foo.pdb bar.pdb', '-f test.pdb test2.pdb',
'--generate-propka-input')
options = ('-f foo.pdb bar.pdb', '-f test.pdb test2.pdb')
ref_path, pdb_path = get_paths(pdb)
filename = str(pdb_path)