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)])
Beispiel #2
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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)])
Beispiel #4
0
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)])