Ejemplo n.º 1
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 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)
Ejemplo n.º 2
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 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)
Ejemplo n.º 3
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 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)
Ejemplo n.º 4
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 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)
Ejemplo n.º 5
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 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
Ejemplo n.º 6
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 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)