def exercise_n_gaussian():
assert xray_scattering.n_gaussian_table_size() == 213
assert xray_scattering.n_gaussian_table_index("H") == 0
assert xray_scattering.n_gaussian_table_index("Pu6+") == 212
for n_terms in [6, 5, 4, 3, 2, 1]:
e = xray_scattering.n_gaussian_table_entry(0, n_terms)
assert e.label() == "H"
g = e.gaussian()
assert g.n_terms() == n_terms
assert approx_equal(g.at_x(0), 1, eps=0.01 + 1.e-6)
assert e.max_stol() > 0
assert e.d_min() > 0
assert e.max_relative_error() > 0
for i_entry in range(xray_scattering.n_gaussian_table_size()):
for n_terms in [6, 5, 4, 3, 2, 1]:
e = xray_scattering.n_gaussian_table_entry(i_entry, n_terms)
assert e.gaussian().n_terms() == n_terms
f = xray_scattering.n_gaussian_table_entry(e.label(), n_terms)
assert f.label() == e.label()
assert f.gaussian().n_terms() == n_terms
for d_min in [0, 10]:
for max_relative_error in [0, 0.5]:
e = xray_scattering.n_gaussian_table_entry(
i_entry, d_min, max_relative_error)
f = xray_scattering.n_gaussian_table_entry(
e.label(), d_min, max_relative_error)
assert f.label() == e.label()
if (d_min == 0):
n_terms = 6
else:
n_terms = 1
assert e.gaussian().n_terms() == n_terms
assert f.gaussian().n_terms() == n_terms
label = "Be"
be_max_stols = []
be_max_relative_errors = []
for n_terms in [6, 5, 4, 3, 2, 1]:
e = xray_scattering.n_gaussian_table_entry(label, n_terms)
be_max_stols.append(e.max_stol())
be_max_relative_errors.append(e.max_relative_error())
for n_terms, stol, max_relative_error in zip([6, 5, 4, 3, 2, 1],
be_max_stols,
be_max_relative_errors):
e = xray_scattering.n_gaussian_table_entry("Be",
1 / (2 * stol) + 1.e-6,
max_relative_error + 1.e-6)
assert e.gaussian().n_terms() == n_terms
assert approx_equal(e.max_stol(), stol)
if (n_terms < 6):
e = xray_scattering.n_gaussian_table_entry(
"Be", 1 / (2 * stol) - 1.e-6,
max(be_max_relative_errors) + 1.e-6)
assert e.gaussian().n_terms() == min(n_terms + 1, 6)
assert be_max_relative_errors[1] > be_max_relative_errors[2]
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_n_gaussian():
assert xray_scattering.n_gaussian_table_size() == 213
assert xray_scattering.n_gaussian_table_index("H") == 0
assert xray_scattering.n_gaussian_table_index("Pu6+") == 212
for n_terms in [6,5,4,3,2,1]:
e = xray_scattering.n_gaussian_table_entry(0, n_terms)
assert e.label() == "H"
g = e.gaussian()
assert g.n_terms() == n_terms
assert approx_equal(g.at_x(0), 1, eps=0.01+1.e-6)
assert e.max_stol() > 0
assert e.d_min() > 0
assert e.max_relative_error() > 0
for i_entry in xrange(xray_scattering.n_gaussian_table_size()):
for n_terms in [6,5,4,3,2,1]:
e = xray_scattering.n_gaussian_table_entry(i_entry, n_terms)
assert e.gaussian().n_terms() == n_terms
f = xray_scattering.n_gaussian_table_entry(e.label(), n_terms)
assert f.label() == e.label()
assert f.gaussian().n_terms() == n_terms
for d_min in [0,10]:
for max_relative_error in [0,0.5]:
e = xray_scattering.n_gaussian_table_entry(
i_entry, d_min, max_relative_error)
f = xray_scattering.n_gaussian_table_entry(
e.label(), d_min, max_relative_error)
assert f.label() == e.label()
if (d_min == 0):
n_terms = 6
else:
n_terms = 1
assert e.gaussian().n_terms() == n_terms
assert f.gaussian().n_terms() == n_terms
label = "Be"
be_max_stols = []
be_max_relative_errors = []
for n_terms in [6,5,4,3,2,1]:
e = xray_scattering.n_gaussian_table_entry(label, n_terms)
be_max_stols.append(e.max_stol())
be_max_relative_errors.append(e.max_relative_error())
for n_terms,stol,max_relative_error in zip([6,5,4,3,2,1],
be_max_stols,
be_max_relative_errors):
e = xray_scattering.n_gaussian_table_entry(
"Be", 1/(2*stol)+1.e-6, max_relative_error+1.e-6)
assert e.gaussian().n_terms() == n_terms
assert approx_equal(e.max_stol(), stol)
if (n_terms < 6):
e = xray_scattering.n_gaussian_table_entry(
"Be", 1/(2*stol)-1.e-6, max(be_max_relative_errors)+1.e-6)
assert e.gaussian().n_terms() == min(n_terms+1, 6)
assert be_max_relative_errors[1] > be_max_relative_errors[2]
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 run(args):
assert len(args) == 0
sds_it = xray_scattering.it1992("H").fetch()
sds_wk = xray_scattering.wk1995("H").fetch()
sds_ng = xray_scattering.n_gaussian_table_entry("H", 6).gaussian()
iso_it = xray_scattering.it1992("Hiso").fetch()
iso_wk = xray_scattering.wk1995("Hiso").fetch()
iso_ng = xray_scattering.n_gaussian_table_entry("Hiso", 6).gaussian()
print("@with g0")
print('@ s0 legend "SDS ITC Tab 6.1.1.2"')
for i, lbl in enumerate(
["SDS IT", "SDS WK", "SDS NG", "ISO IT", "ISO WK", "ISO NG"]):
print('@ s%d legend "%s"' % (i + 1, lbl))
print("@ s0 symbol 1")
print("@ s0 line linestyle 0")
for x, y in itc_tab_6112:
print(x, y)
print("&")
n_samples = 1000
for g in [sds_it, sds_wk, sds_ng, iso_it, iso_wk, iso_ng]:
for i_stol in range(n_samples + 1):
stol = 6 * i_stol / n_samples
print(stol, g.at_stol(stol))
print("&")
def run(args):
assert len(args) == 0
sds_it = xray_scattering.it1992("H").fetch()
sds_wk = xray_scattering.wk1995("H").fetch()
sds_ng = xray_scattering.n_gaussian_table_entry("H", 6).gaussian()
iso_it = xray_scattering.it1992("Hiso").fetch()
iso_wk = xray_scattering.wk1995("Hiso").fetch()
iso_ng = xray_scattering.n_gaussian_table_entry("Hiso", 6).gaussian()
print "@with g0"
print '@ s0 legend "SDS ITC Tab 6.1.1.2"'
for i,lbl in enumerate(["SDS IT", "SDS WK", "SDS NG",
"ISO IT", "ISO WK", "ISO NG"]):
print '@ s%d legend "%s"' % (i+1, lbl)
print "@ s0 symbol 1"
print "@ s0 line linestyle 0"
for x,y in itc_tab_6112:
print x, y
print "&"
n_samples = 1000
for g in [sds_it, sds_wk, sds_ng, iso_it, iso_wk, iso_ng]:
for i_stol in xrange(n_samples+1):
stol = 6 * i_stol / n_samples
print stol, g.at_stol(stol)
print "&"
