def test_SubsetAtomPairs_1():
trajectories = AlanineDipeptide().get_cached().trajectories
trj0 = trajectories[0][0]
atom_indices, pair_indices = get_atompair_indices(trj0)
featurizer = AtomPairsFeaturizer(pair_indices)
X_all0 = featurizer.transform(trajectories)
featurizer = SubsetAtomPairs(pair_indices, trj0)
featurizer.subset = np.arange(len(pair_indices))
X_all = featurizer.transform(trajectories)
any([eq(x, x0) for (x, x0) in zip(X_all, X_all0)])
def test_SubsetAtomPairs_1():
trajectories = AlanineDipeptide().get_cached().trajectories
trj0 = trajectories[0][0]
atom_indices, pair_indices = get_atompair_indices(trj0)
featurizer = AtomPairsFeaturizer(pair_indices)
X_all0 = featurizer.transform(trajectories)
featurizer = SubsetAtomPairs(pair_indices, trj0)
featurizer.subset = np.arange(len(pair_indices))
X_all = featurizer.transform(trajectories)
any([eq(x, x0) for (x, x0) in zip(X_all, X_all0)])
def test_SubsetAtomPairs_1():
dataset = fetch_alanine_dipeptide()
trajectories = dataset["trajectories"]
trj0 = trajectories[0][0]
atom_indices, pair_indices = get_atompair_indices(trj0)
featurizer = AtomPairsFeaturizer(pair_indices)
X_all0 = featurizer.transform(trajectories)
featurizer = SubsetAtomPairs(pair_indices, trj0)
featurizer.subset = np.arange(len(pair_indices))
X_all = featurizer.transform(trajectories)
any([eq(x, x0) for (x, x0) in zip(X_all, X_all0)])
def test_SubsetAtomPairs_1():
dataset = fetch_alanine_dipeptide()
trajectories = dataset["trajectories"]
trj0 = trajectories[0][0]
atom_indices, pair_indices = get_atompair_indices(trj0)
featurizer = AtomPairsFeaturizer(pair_indices)
X_all0 = featurizer.transform(trajectories)
featurizer = SubsetAtomPairs(pair_indices, trj0)
featurizer.subset = np.arange(len(pair_indices))
X_all = featurizer.transform(trajectories)
any([eq(x, x0) for (x, x0) in zip(X_all, X_all0)])
