def test_wrong_ff_fail(self):
qlib = QLib("amber", ignore_errors=True)
with pytest.raises(QLibError):
qlib.read_ffld("data/ace_ash_nma.ffld11", None)
qlib = QLib("oplsaa", ignore_errors=True)
with pytest.raises(QLibError):
qlib.read_amber_lib("data/ff-amber14/lib/amino12.lib")
with pytest.raises(QLibError):
qlib.read_prepin_impropers("data/ff-amber14/lib/amino12.lib")
with pytest.raises(QLibError):
qlib.read_mol2("data/all_amino_acids.mol2")
for k, v in six.iteritems(vars(args)):
if k in ["mol2", "prepi", "parm", "frcmods"]:
for fn in v:
if not os.path.lexists(fn):
print("File '{}' doesn't exist.".format(fn))
sys.exit(1)
#
# create QLib, QPrm, QStruct and QTopology objects
#
qlib = QLib("amber", ignore_errors=args.ignore_errors)
qprm = QPrm("amber", ignore_errors=args.ignore_errors)
try:
qlib.read_mol2(args.mol2[0])
except QLibError as e:
print("FATAL! Problem with mol2: {}".format(str(e)))
sys.exit(1)
try:
qlib.read_prepin_impropers(args.prepi[0])
except QLibError as e:
print("FATAL! Problem with prepi: {}".format(str(e)))
sys.exit(1)
for parm in args.parms:
try:
qprm.read_amber_parm(parm)
except QPrmError as e:
print("FATAL! Problem with parm: {}".format(str(e)))
sys.exit(1)
