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_return_dtrajs(self): dtrajs = coor.assign_to_centers(data=self.X, centers=self.centers) for dtraj in dtrajs: assert types.is_int_vector(dtraj)