def test_FeatureSelector_describe_features():
rnd_traj = np.random.randint(len(trajectories))
f_ca = ContactFeaturizer(scheme='CA', ignore_nonprotein=True)
f1 = f_ca.transform([trajectories[rnd_traj]])
df1 = pd.DataFrame(f_ca.describe_features(trajectories[rnd_traj]))
f_dih = DihedralFeaturizer()
f2 = f_dih.transform([trajectories[rnd_traj]])
df2 = pd.DataFrame(f_dih.describe_features(trajectories[rnd_traj]))
df_dict = {}
df_dict["ca"] = df1
df_dict["dih"] = df2
f_comb = FeatureSelector([('ca', f_ca), ('dih', f_dih)])
f3 = f_comb.transform([trajectories[rnd_traj]])
df3 = pd.DataFrame(f_comb.describe_features(trajectories[rnd_traj]))
assert len(df3) == len(df1) + len(df2)
df4 = pd.concat([df_dict[i] for i in f_comb.feat_list])
# lets randomly compare 40 features
for i in np.random.choice(range(len(df3)), 40):
for j in df3.columns:
assert eq(df3.iloc[i][j], df4.iloc[i][j])
def test_FeatureSelector_describe_features():
rnd_traj = np.random.randint(len(trajectories))
f_ca = ContactFeaturizer(scheme='CA', ignore_nonprotein=True)
f1 = f_ca.transform([trajectories[rnd_traj]])
df1 = pd.DataFrame(f_ca.describe_features(trajectories[rnd_traj]))
f_dih = DihedralFeaturizer()
f2 = f_dih.transform([trajectories[rnd_traj]])
df2 = pd.DataFrame(f_dih.describe_features(trajectories[rnd_traj]))
df_dict = {}
df_dict["ca"] = df1
df_dict["dih"] = df2
f_comb = FeatureSelector([('ca', f_ca), ('dih', f_dih)])
f3 = f_comb.transform([trajectories[rnd_traj]])
df3 = pd.DataFrame(f_comb.describe_features(trajectories[rnd_traj]))
assert len(df3) == len(df1) + len(df2)
df4 = pd.concat([df_dict[i] for i in f_comb.feat_list])
# lets randomly compare 40 features
for i in np.random.choice(range(len(df3)), 40):
for j in df3.columns:
assert eq(df3.iloc[i][j], df4.iloc[i][j])
def test_featureselector_transform():
trajectories = AlanineDipeptide().get_cached().trajectories
fs = FeatureSelector(FEATS, which_feat='psi')
y1 = fs.transform(trajectories)
assert len(y1) == len(trajectories)
def test_featureselector_transform():
trajectories = AlanineDipeptide().get_cached().trajectories
fs = FeatureSelector(FEATS, which_feat="psi")
y1 = fs.transform(trajectories)
assert len(y1) == len(trajectories)