def test_ca_binaries():
traj, ref = _random_natural_trajs()
feat = BinaryLigandContactFeaturizer(reference_frame=ref,
cutoff=0.1, scheme='ca')
binaries = feat.transform(traj)
assert np.sum(binaries[:]) <= len(binaries)*binaries[0].shape[1]
def test_binaries_binding_pocket():
traj, ref = _random_trajs()
feat = LigandContactFeaturizer(reference_frame=ref)
pocket_ref = feat.transform([ref])
limit = (max(pocket_ref[0][0]) + min(pocket_ref[0][0]))/2.0
cutoff = limit*0.8
number_included = sum(pocket_ref[0][0] < limit)
pocket_feat = BinaryLigandContactFeaturizer(reference_frame=ref,
cutoff=cutoff,
binding_pocket=limit)
pocket_binaries = pocket_feat.transform(traj)
assert len(pocket_binaries[0][0]) == number_included
assert (np.sum(pocket_binaries[:]) <=
len(pocket_binaries)*pocket_binaries[0].shape[1])
def test_binaries_binding_pocket():
traj, ref = _random_trajs()
feat = LigandContactFeaturizer(reference_frame=ref)
pocket_ref = feat.transform([ref])
limit = (max(pocket_ref[0][0]) + min(pocket_ref[0][0]))/2.0
cutoff = limit*0.8
number_included = sum(pocket_ref[0][0] < limit)
pocket_feat = BinaryLigandContactFeaturizer(reference_frame=ref,
cutoff=cutoff,
binding_pocket=limit)
pocket_binaries = pocket_feat.transform(traj)
assert len(pocket_binaries[0][0]) == number_included
assert (np.sum(pocket_binaries[:]) <=
len(pocket_binaries)*pocket_binaries[0].shape[1])