def exercise_basic():
std_labels = xray_scattering.standard_labels_list()
assert len(std_labels) == 217
assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"]
assert std_labels[-1] == "Pu6+"
for l in std_labels:
assert xray_scattering.get_standard_label(label=l,
exact=True,
optional=False) == l
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="o-") == "O1-"
assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+"
assert xray_scattering.get_standard_label(label="SI1+") == "Si"
assert xray_scattering.get_standard_label(
label="SI1+", exact=True, optional=True) is None
try:
xray_scattering.get_standard_label(label="SI1+",
exact=True,
optional=False)
except ValueError as e:
assert str(e) == 'Unknown scattering type label: "SI1+"'
else:
raise Exception_expected
#
from cctbx.eltbx import tiny_pse
for sl in std_labels:
e, c = xray_scattering.get_element_and_charge_symbols(
scattering_type=sl)
assert e == "T" or tiny_pse.table(e, True).symbol() == e
if (c != ""):
assert len(c) == 2
assert "123456789".find(c[0]) >= 0
assert c[1] in ["+", "-"]
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 exercise_basic():
std_labels = xray_scattering.standard_labels_list()
assert len(std_labels) == 217
assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"]
assert std_labels[-1] == "Pu6+"
for l in std_labels:
assert xray_scattering.get_standard_label(
label=l, exact=True, optional=False) == l
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="o-") == "O1-"
assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+"
assert xray_scattering.get_standard_label(label="SI1+") == "Si"
assert xray_scattering.get_standard_label(label="SI1+",
exact=True, optional=True) is None
try:
xray_scattering.get_standard_label(label="SI1+",
exact=True, optional=False)
except ValueError, e:
assert str(e) == 'Unknown scattering type label: "SI1+"'
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)
def exercise_basic():
std_labels = xray_scattering.standard_labels_list()
assert len(std_labels) == 217
assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"]
assert std_labels[-1] == "Pu6+"
for l in std_labels:
assert xray_scattering.get_standard_label(label=l,
exact=True,
optional=False) == l
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="na+") == "Na1+"
assert xray_scattering.get_standard_label(label="o-") == "O1-"
assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+"
assert xray_scattering.get_standard_label(label="SI1+") == "Si"
assert xray_scattering.get_standard_label(
label="SI1+", exact=True, optional=True) is None
try:
xray_scattering.get_standard_label(label="SI1+",
exact=True,
optional=False)
except ValueError, e:
assert str(e) == 'Unknown scattering type label: "SI1+"'
