def test_dHdl_case3():
"""Test that dHdl has the correct form when extracted from REX files (case 3).
"""
dataset = load_expanded_ensemble_case_3()
for leg in dataset['data']:
for filename in dataset['data'][leg]:
dHdl = extract_dHdl(filename, T=300, filter=False)
assert dHdl.index.names == [
'time', 'fep-lambda', 'coul-lambda', 'vdw-lambda',
'restraint-lambda'
]
assert dHdl.shape == (2500, 4)
def test_u_nk_case3():
"""Test that u_nk has the correct form when extracted from REX files (case 3).
"""
dataset = load_expanded_ensemble_case_3()
for leg in dataset['data']:
for filename in dataset['data'][leg]:
u_nk = extract_u_nk(filename, T=300)
assert u_nk.index.names == [
'time', 'fep-lambda', 'coul-lambda', 'vdw-lambda',
'restraint-lambda'
]
assert u_nk.shape == (2500, 28)