def start(value): atoms, exp = value[:2] e = ElasticScatter(exp) e._wrap_atoms(atoms) q = atoms.get_positions().astype(np.float32) if value[2] == 'fq': scatter_array = atoms.get_array('F(Q) scatter') else: scatter_array = atoms.get_array('PDF scatter') n, qmax_bin = scatter_array.shape k_max = int(n * (n - 1) / 2.) return q, scatter_array, n, qmax_bin, k_max, 0
def start(value): atoms, exp = value[:2] e = ElasticScatter(exp) e._wrap_atoms(atoms) q = atoms.get_positions().astype(np.float32) if value[2] == 'fq': scatter_array = atoms.get_array('F(Q) scatter') else: scatter_array = atoms.get_array('PDF scatter') n, qmax_bin = scatter_array.shape k_max = n * (n - 1) / 2. return q, scatter_array, n, qmax_bin, k_max, 0