class TestRegSpaceClustering(unittest.TestCase):
def setUp(self):
self.dmin = 0.3
self.clustering = RegularSpaceClustering(dmin=self.dmin)
self.src = RandomDataSource()
def test_algorithm(self):
self.clustering.estimate(self.src)
# correct type of dtrajs
assert types.is_int_vector(self.clustering.dtrajs[0])
# assert distance for each centroid is at least dmin
for c in itertools.combinations(self.clustering.clustercenters, 2):
if np.allclose(c[0], c[1]): # skip equal pairs
continue
dist = np.linalg.norm(c[0] - c[1], 2)
self.assertGreaterEqual(
dist, self.dmin, "centroid pair\n%s\n%s\n has smaller"
" distance than dmin(%f): %f" % (c[0], c[1], self.dmin, dist))
def test_assignment(self):
self.clustering.estimate(self.src)
assert len(self.clustering.clustercenters) > 1
# num states == num _clustercenters?
self.assertEqual(
len(np.unique(self.clustering.dtrajs)),
len(self.clustering.clustercenters),
"number of unique states in dtrajs"
" should be equal.")
data_to_cluster = np.random.random((1000, 3))
self.clustering.assign(data_to_cluster, stride=1)
def test_spread_data(self):
src = RandomDataSource(a=-2, b=2)
self.clustering.dmin = 2
self.clustering.estimate(src)
def test1d_data(self):
data = np.random.random(100)
cluster_regspace(data, dmin=0.3)
def test_non_existent_metric(self):
src = RandomDataSource(a=-2, b=2)
self.clustering.dmin = 2
self.clustering.metric = "non_existent_metric"
with self.assertRaises(ValueError):
self.clustering.estimate(src)
def test_minRMSD_metric(self):
src = RandomDataSource(a=-2, b=2)
self.clustering.dmin = 2
self.clustering.metric = "minRMSD"
self.clustering.estimate(src)
data_to_cluster = np.random.random((1000, 3))
self.clustering.assign(data_to_cluster, stride=1)
def test_too_small_dmin_should_warn(self):
self.clustering.dmin = 1e-8
max_centers = 50
self.clustering.max_centers = max_centers
import warnings
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
# Trigger a warning.
self.clustering.estimate(self.src)
assert w
assert len(w) == 1
assert len(self.clustering.clustercenters) == max_centers
# assign data
out = self.clustering.get_output()
assert len(out) == self.clustering.number_of_trajectories()
assert len(out[0]) == self.clustering.trajectory_lengths()[0]
