def ensure_correct_element_symbol():
from cctbx.eltbx import tiny_pse
for e in xray_scattering.it1992_iterator():
l = e.label()
e, c = xray_scattering.get_element_and_charge_symbols(
scattering_type=l, exact=False)
assert tiny_pse.table(l).symbol() == e
assert tiny_pse.table(l.lower()).symbol() == e
assert tiny_pse.table(l.upper()).symbol() == e
def ensure_correct_element_symbol():
from cctbx.eltbx import tiny_pse
for e in xray_scattering.it1992_iterator():
l = e.label()
e, c = xray_scattering.get_element_and_charge_symbols(
scattering_type=l, exact=False)
assert tiny_pse.table(l).symbol() == e
assert tiny_pse.table(l.lower()).symbol() == e
assert tiny_pse.table(l.upper()).symbol() == e
def exercise_it1992():
e = xray_scattering.it1992("c1")
assert e.table() == "IT1992"
assert e.label() == "C"
g = e.fetch()
assert g.n_terms() == 4
assert g.n_parameters() == 9
assert approx_equal(g.array_of_a(), (2.31000, 1.02000, 1.58860, 0.865000))
assert approx_equal(g.array_of_b(), (20.8439, 10.2075, 0.568700, 51.6512))
assert approx_equal(g.c(), 0.215600)
assert approx_equal(g.at_stol_sq(0), 5.99919997156)
assert approx_equal(g.at_stol_sq(1. / 9), 2.26575563201)
assert approx_equal(g.at_stol(1. / 9), 4.93537567523)
assert approx_equal(g.at_d_star_sq(1. / 9), 4.04815863088)
e = xray_scattering.it1992("yb2+", True)
assert e.label() == "Yb2+"
g = e.fetch()
assert approx_equal(g.array_of_a()[0], 28.1209)
assert approx_equal(g.array_of_b()[3], 20.3900)
assert approx_equal(g.c(), 3.70983)
e = xray_scattering.it1992(" yB3+")
assert e.label() == "Yb3+"
g = e.fetch()
assert approx_equal(g.array_of_a()[0], 27.8917)
n = 0
for e in xray_scattering.it1992_iterator():
n += 1
if (n == 213):
assert e.label() == "Cf"
else:
assert e.label() != "Cf"
d = xray_scattering.it1992(e.label(), True)
assert d.label() == e.label()
assert n == 213
i = xray_scattering.it1992_iterator()
j = iter(i)
assert i is j
def exercise_it1992():
e = xray_scattering.it1992("c1")
assert e.table() == "IT1992"
assert e.label() == "C"
g = e.fetch()
assert g.n_terms() == 4
assert g.n_parameters() == 9
assert approx_equal(g.array_of_a(), (2.31000, 1.02000, 1.58860, 0.865000))
assert approx_equal(g.array_of_b(), (20.8439, 10.2075, 0.568700, 51.6512))
assert approx_equal(g.c(), 0.215600)
assert approx_equal(g.at_stol_sq(0), 5.99919997156)
assert approx_equal(g.at_stol_sq(1./9), 2.26575563201)
assert approx_equal(g.at_stol(1./9), 4.93537567523)
assert approx_equal(g.at_d_star_sq(1./9), 4.04815863088)
e = xray_scattering.it1992("yb2+", True)
assert e.label() == "Yb2+"
g = e.fetch()
assert approx_equal(g.array_of_a()[0], 28.1209)
assert approx_equal(g.array_of_b()[3], 20.3900)
assert approx_equal(g.c(), 3.70983)
e = xray_scattering.it1992(" yB3+")
assert e.label() == "Yb3+"
g = e.fetch()
assert approx_equal(g.array_of_a()[0], 27.8917)
n = 0
for e in xray_scattering.it1992_iterator():
n += 1
if (n == 213):
assert e.label() == "Cf"
else:
assert e.label() != "Cf"
d = xray_scattering.it1992(e.label(), True)
assert d.label() == e.label()
assert n == 213
i = xray_scattering.it1992_iterator()
j = iter(i)
assert i is j
def ensure_common_symbols():
lbl_it = []
for e in xray_scattering.it1992_iterator(): lbl_it.append(e.label())
lbl_it.sort()
lbl_wk = []
for e in xray_scattering.wk1995_iterator(): lbl_wk.append(e.label())
lbl_wk.sort()
assert lbl_wk == lbl_it
lbl_ng = []
for i_entry in xrange(xray_scattering.n_gaussian_table_size()):
lbl_ng.append(xray_scattering.n_gaussian_table_entry(i_entry, 6).label())
lbl_ng.sort()
assert lbl_ng == lbl_it
#
for label in xray_scattering.standard_labels_list():
it = xray_scattering.it1992(label, True).fetch()
wk = xray_scattering.wk1995(label, True).fetch()
ng = xray_scattering.n_gaussian_table_entry(label, 0, 0).gaussian()
assert approx_equal(wk.at_stol(0)/it.at_stol(0), 1, 5.e-3)
def ensure_common_symbols():
lbl_it = []
for e in xray_scattering.it1992_iterator():
lbl_it.append(e.label())
lbl_it.sort()
lbl_wk = []
for e in xray_scattering.wk1995_iterator():
lbl_wk.append(e.label())
lbl_wk.sort()
assert lbl_wk == lbl_it
lbl_ng = []
for i_entry in range(xray_scattering.n_gaussian_table_size()):
lbl_ng.append(
xray_scattering.n_gaussian_table_entry(i_entry, 6).label())
lbl_ng.sort()
assert lbl_ng == lbl_it
#
for label in xray_scattering.standard_labels_list():
it = xray_scattering.it1992(label, True).fetch()
wk = xray_scattering.wk1995(label, True).fetch()
ng = xray_scattering.n_gaussian_table_entry(label, 0, 0).gaussian()
assert approx_equal(wk.at_stol(0) / it.at_stol(0), 1, 5.e-3)
