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
