pi_cation.py 文件源码

def test_features_centroid_distance(cls, arom, cation):
        arom_heavy_atom_coords = np.array([atom.coords for atom in arom.atoms if
                                             atom.atom_type.element in cls.heavy_atoms])
        arom_centroid = calc_centroid(arom_heavy_atom_coords)
        cation_coords = cation.atoms[0].coords
        centroid_distance = euclidean(arom_centroid, cation_coords)

        if cls.check_centroid_distance(centroid_distance) is False:
            return False, centroid_distance
        else:
            return True, centroid_distance