def __init__(self,
label="",
site=(0, 0, 0),
u=None,
occupancy=1,
scattering_info="",
b=None):
assert u is None or b is None
if (b is not None): u = adptbx.b_as_u(b)
elif (u is None): u = 0
if (type(scattering_info) == type("")):
if (scattering_info == ""):
scattering_info = neutron_news_1992_table(label, 0)
else:
scattering_info = neutron_news_1992_table(scattering_info, 1)
self.label = label
self.site = site
try:
self.u_iso = float(u)
self.anisotropic_flag = False
except Exception:
assert len(u) == 6
self.anisotropic_flag = True
self.u_star = tuple([float(uij) for uij in u])
self.occupancy = occupancy
self.scattering_info = scattering_info
self._multiplicity = 0
self._weight = 0
def __init__(self, label="",
site=(0,0,0),
u=None,
occupancy=1,
scattering_info="",
b=None):
assert u is None or b is None
if (b is not None): u = adptbx.b_as_u(b)
elif (u is None): u = 0
if (type(scattering_info) == type("")):
if (scattering_info == ""):
scattering_info = neutron_news_1992_table(label, 0)
else:
scattering_info = neutron_news_1992_table(scattering_info, 1)
self.label = label
self.site = site
try:
self.u_iso = float(u)
self.anisotropic_flag = False
except Exception:
assert len(u) == 6
self.anisotropic_flag = True
self.u_star = tuple([float(uij) for uij in u])
self.occupancy = occupancy
self.scattering_info = scattering_info
self._multiplicity = 0
self._weight = 0
def exercise_01():
def strip_num_and_sign(x):
r = ""
for i in x:
if(i.isalpha()): r+=i
return r
for t1 in neutron.neutron_news_1992_table_iterator():
l1 = t1.label()
l2 = strip_num_and_sign(x=l1)
t1 = neutron.neutron_news_1992_table(l1)
t2 = neutron.neutron_news_1992_table(l1)
assert approx_equal(t1.abs_cross_sect(), t2.abs_cross_sect())
assert approx_equal(t1.bound_coh_scatt_length(),t2.bound_coh_scatt_length())
def exercise_01():
def strip_num_and_sign(x):
r = ""
for i in x:
if(i.isalpha()): r+=i
return r
for t1 in neutron.neutron_news_1992_table_iterator():
l1 = t1.label()
l2 = strip_num_and_sign(x=l1)
t1 = neutron.neutron_news_1992_table(l1)
t2 = neutron.neutron_news_1992_table(l1)
assert approx_equal(t1.abs_cross_sect(), t2.abs_cross_sect())
assert approx_equal(t1.bound_coh_scatt_length(),t2.bound_coh_scatt_length())
def warning_if_any(self,std_lbl):
if( self.last_table()=="neutron" ):
from cctbx.eltbx.neutron import neutron_news_1992_table
scattering_info = neutron_news_1992_table(std_lbl, True)
b = scattering_info.bound_coh_scatt_length()
if(b.imag != 0.0):
return " WARNING! anomalous neutron scattering ("+str(b.imag) \
+") is ignored!"
return ""
def exercise_00():
t = neutron.neutron_news_1992_table("eu")
assert t.label() == "Eu"
l = t.bound_coh_scatt_length()
assert approx_equal(l.real, 7.22)
assert approx_equal(l.imag, -1.26)
assert approx_equal(t.abs_cross_sect(), 4530.)
n = 0
for t in neutron.neutron_news_1992_table_iterator():
n += 1
if (n == 1):
assert t.label() == "H"
elif (n == 189):
assert t.label() == "U6+"
u = neutron.neutron_news_1992_table(t.label())
assert u.label() == t.label()
assert n == 189, n
try:
t = neutron.neutron_news_1992_table("XX")
except ValueError, e:
pass
def exercise_00():
t = neutron.neutron_news_1992_table("eu")
assert t.label() == "Eu"
l = t.bound_coh_scatt_length()
assert approx_equal(l.real, 7.22)
assert approx_equal(l.imag, -1.26)
assert approx_equal(t.abs_cross_sect(), 4530.)
n = 0
for t in neutron.neutron_news_1992_table_iterator():
n += 1
if (n == 1):
assert t.label() == "H"
elif (n == 189):
assert t.label() == "U6+"
u = neutron.neutron_news_1992_table(t.label())
assert u.label() == t.label()
assert n == 189, n
try:
t = neutron.neutron_news_1992_table("XX")
except ValueError, e:
pass
