def test_atom_idxs_from_feature_dih_cossin(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[5])
ref = np.tile(self.dih_idxs, 2).reshape(-1,4)
assert np.allclose(ref, ai)
def test_atom_idxs_from_feature_dih(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[4])
assert np.allclose(self.dih_idxs, ai)
def test_atom_idxs_from_feature_ang_cossin(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[3])
ref = np.tile(self.ang_idxs, 2).reshape(-1,3)
assert np.allclose(ai, ref)
def test_atom_idxs_from_feature_ang(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[2])
assert np.allclose(self.ang_idxs, ai)
def test_atom_idxs_from_feature_D_CA(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[1])
ref = np.vstack(np.triu_indices(self.feat.topology.n_atoms, k=1)).T
assert np.allclose(ref, ai),ai
def test_atom_idxs_from_feature_xyz(self):
ai = _bmutils.atom_idxs_from_feature(self.feat.active_features[0])
assert np.allclose(np.repeat(np.arange(self.feat.topology.n_atoms),3), ai)