test_featurizer.py 文件源码

def test_backbone_dihedrals(self):
        self.feat = MDFeaturizer(topfile=self.asn_leu_pdbfile)
        self.feat.add_backbone_torsions()

        traj = mdtraj.load(self.asn_leu_pdbfile)
        Y = self.feat.transform(traj)
        assert(np.alltrue(Y >= -np.pi))
        assert(np.alltrue(Y <= np.pi))

        desc = self.feat.describe()
        self.assertEqual(len(desc), self.feat.dimension())

        # test ordering of indices
        backbone_feature = self.feat.active_features[0]
        angle_indices = backbone_feature.angle_indexes
        np.testing.assert_equal(angle_indices[0], backbone_feature._phi_inds[0])
        np.testing.assert_equal(angle_indices[1], backbone_feature._psi_inds[0])
        np.testing.assert_equal(angle_indices[2], backbone_feature._phi_inds[1])
        np.testing.assert_equal(angle_indices[3], backbone_feature._psi_inds[1])