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)])