def test_AlphaFeaturizer_describe_features(): feat = AlphaAngleFeaturizer() rnd_traj = np.random.randint(len(trajectories)) features = feat.transform([trajectories[rnd_traj]]) df = pd.DataFrame(feat.describe_features(trajectories[rnd_traj])) for f in range(25): f_index = np.random.choice(len(df)) atom_inds = df.iloc[f_index].atominds feature_value = md.compute_dihedrals(trajectories[rnd_traj], [atom_inds]) if feat.sincos: func = getattr(np, '%s' % df.iloc[f_index].otherinfo) feature_value = func(feature_value) assert (features[0][:, f_index] == feature_value.flatten()).all()
def _featurizer(self, **kwargs): return AlphaAngleFeaturizer(sincos=False)