def test_xrayline(xrayline):
assert xrayline.element.z == 118
assert xrayline.transition == XrayTransition(2, 0, 1, 1, 0, 1)
assert xrayline.iupac == "a"
assert xrayline.siegbahn == "b"
assert xrayline.energy_eV == pytest.approx(0.1, abs=1e-4)
assert xrayline.probability == pytest.approx(0.2, abs=1e-4)
assert xrayline.relative_weight == pytest.approx(0.3, abs=1e-4)
def test_xrayline_eq(xrayline):
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "z",
"b", 0.1)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"z", 0.1)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 99.0)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1, 99.0)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1, 0.2, 99.0)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1, 0.2, 0.3)
assert xrayline != XrayLine(117, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1)
assert xrayline != XrayLine(118, XrayTransition(3, 0, 1, 1, 0, 1), "a",
"b", 0.1)
def iter_transitions(max_n):
for src_n, src_l, src_j_n, src_i in iter_subshells(max_n):
for dst_n, dst_l, dst_j_n, dst_i in iter_subshells(MAX_N):
# Cannot transition to itself
if src_n == dst_n and src_l == dst_l and src_j_n == dst_j_n:
continue
# Transition must be from more to less energytic shell or
# within the same shell
if src_n < dst_n:
continue
# Coster-Kroning transition must be from more to less energetic subshells
if src_n == dst_n and src_i <= dst_i:
continue
yield XrayTransition(src_n, src_l, src_j_n, dst_n, dst_l,
dst_j_n), src_i, dst_i
def __iter__(self):
for n in range(1, MAX_N + 1):
transition = XrayTransition(None, None, None, n, None,
None) # All transitions to this shell
(
ascii,
utf16,
html,
latex,
) = AtomicShellNotationParser._create_entry_siegbahn(n)
yield XrayTransitionNotation(base.UNATTRIBUTED, transition,
base.SIEGBAHN, ascii, utf16, html,
latex)
ascii, utf16, html, latex = AtomicShellNotationParser._create_entry_iupac(
n)
yield XrayTransitionNotation(base.UNATTRIBUTED, transition,
base.IUPAC, ascii, utf16, html, latex)
def __iter__(self):
families = set()
for transition, _src_i, dst_i in iter_transitions(MAX_N):
dst = transition.destination_subshell
families.add((dst, dst_i))
# Create family notations
for atomic_subshell, i in families:
if i == 0: # Skip K, already a series
continue
n = atomic_subshell.n
l = atomic_subshell.l
j_n = atomic_subshell.j_n
transition = XrayTransition(
None, None, None, n, l,
j_n) # All transitions to this subshell
(
ascii,
utf16,
html,
latex,
) = AtomicSubshellNotationParser._create_entry_siegbahn(
n, l, j_n, i)
yield XrayTransitionNotation(base.UNATTRIBUTED, transition,
base.SIEGBAHN, ascii, utf16, html,
latex)
(
ascii,
utf16,
html,
latex,
) = AtomicSubshellNotationParser._create_entry_iupac(n, l, j_n, i)
yield XrayTransitionNotation(base.UNATTRIBUTED, transition,
base.IUPAC, ascii, utf16, html, latex)
def _parse_radiative_transition(self, rows):
reaction_descriptor = self._extract_reaction_descriptor(rows)
if reaction_descriptor != REACTION_DESCRIPTOR_TRANSITION:
return
reaction_modifier = self._extract_reaction_modifier(rows)
if reaction_modifier != REACTION_MODIFIER_EXTRA:
return
outgoing_particle = self._extract_outgoing_particle(rows)
if outgoing_particle != OUTGOING_PARTICLE_PHOTON:
return
reaction_property = self._extract_reaction_property(rows)
if reaction_property != REACTION_PROPERTY_RADIATIVE_PROBABILITY:
return
element = self._extract_element(rows)
destination_subshell = self._extract_destination_subshell(rows)
for row in rows[2:]:
source_subshell = self._extract_source_subshell([row])
transition = XrayTransition(source_subshell, destination_subshell)
value = float_(row[11:22])
prop = XrayTransitionProbability(PERKINS1991, element, transition,
value)
logger.debug("Parsed: {0}".format(prop))
yield prop
value_eV = float_(row[22:33]) * 1e6
prop = XrayTransitionEnergy(PERKINS1991, element, transition,
value_eV)
logger.debug("Parsed: {0}".format(prop))
yield prop
def xrayline():
return XrayLine(Element(118), XrayTransition(2, 0, 1, 1, 0, 1), "a", "b",
0.1, 0.2, 0.3)
def xraytransitionset():
return XrayTransition(
2, 1, None, 1, 0,
1) # L2 (2, 1, 0.5) and L3 (2, 1, 1.5) to K (1, 0, 0.5)
def test_xraytransition_hash(xraytransition):
assert hash(xraytransition) == hash(XrayTransition((2, 0, 1), (1, 0, 1)))
assert hash(xraytransition) == hash(
XrayTransition(AtomicSubshell(2, 0, 1), AtomicSubshell(1, 0, 1)))
def test_xraytransition_eq(xraytransition):
assert xraytransition == XrayTransition((2, 0, 1), (1, 0, 1))
def xraytransition(request):
return XrayTransition(*request.param)
"b", 0.1, 99.0)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1, 0.2, 99.0)
assert xrayline == XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1, 0.2, 0.3)
assert xrayline != XrayLine(117, XrayTransition(2, 0, 1, 1, 0, 1), "a",
"b", 0.1)
assert xrayline != XrayLine(118, XrayTransition(3, 0, 1, 1, 0, 1), "a",
"b", 0.1)
@pytest.mark.parametrize(
"other",
[
XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a", "b", 0.1),
XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "z", "b", 0.1),
XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a", "z", 0.1),
XrayLine(118, XrayTransition(2, 0, 1, 1, 0, 1), "a", "b", 0.2),
],
)
def test_xrayline_hash(xrayline, other):
assert hash(xrayline) == hash(other)
def test_xrayline_repr(xrayline):
assert repr(xrayline) == "XrayLine(a)"
def test_xrayline_frozen(xrayline):
with pytest.raises(dataclasses.FrozenInstanceError):
"Lg5": base.Lg5, "Lg6": base.Lg6, "Lg8": base.Lg8, "Lg11": base.Lg11, "Ll": base.Ll, "Ls": base.Ls, "Lt": base.Lt, "Lv": base.Lv, "Lu": base.Lu, "Ma1": base.Ma1, "Ma2": base.Ma2, "Mb": base.Mb, "Mg": base.Mg, "Mz1": base.Mz1, "Mz2": base.Mz2, "N4-N6": XrayTransition(base.N6, base.N4), "N5-N6": XrayTransition(base.N6, base.N5), #'Kb2': 'Kb2I', #'Kb4': 'Kb4I', #'Kb5': 'Kb5I', # SKa,SKa',SKa'',SKa3,SKa3',SKa3'',SKa4,SKa5,SKa6,SKa7,SKa8,SKa9,SKb',SKb'',SKb+4,SKb+5,SKb7,SKb8,SKb9,SKbN,SKbX,SLa',SLa+IX,SLa+X,SLa+Y,SLa1+Z,SLa2',SLa3,SLa3+Z,SLa4,SLa5,SLa6,SLa7,SLa8,SLa9,SLaa,SLas,SLb'',SLb1+4,SLb14,SLb2+1,SLb2+2,SLb2+3,SLb2+4,SLb2+5,SLb2+7,SLb2+A,SLb2+B,SLb2+C,SLb5+1,SLb5+2,SLg1',SLg10,SLg2',SLg2'',SLg9,SMa+1,SMa+2,SMa+3,SMa+4,SMb1,SMb2,SMb3,SMg',Skb,Skb10,Skb6 "L1M1": XrayTransition(base.L1, base.M1), "L1N1": XrayTransition(base.N1, base.L1), "L1N4": XrayTransition(base.N4, base.L1), "L1O1": XrayTransition(base.O1, base.L1), "L1O4": XrayTransition(base.O4, base.L1), "L2M2": XrayTransition(base.L2, base.M2), "L2M5": XrayTransition(base.M5, base.L2), "L2N2": XrayTransition(base.N2, base.L2), "L2N3": XrayTransition(base.N3, base.L2), "L2N5": XrayTransition(base.N5, base.L2),
P1 = AtomicSubshell(6, 0, 1) P2 = AtomicSubshell(6, 1, 1) P3 = AtomicSubshell(6, 1, 3) P4 = AtomicSubshell(6, 2, 3) P5 = AtomicSubshell(6, 2, 5) P6 = AtomicSubshell(6, 3, 5) P7 = AtomicSubshell(6, 3, 7) P8 = AtomicSubshell(6, 4, 7) P9 = AtomicSubshell(6, 4, 9) P10 = AtomicSubshell(6, 5, 9) P11 = AtomicSubshell(6, 5, 11) Q1 = AtomicSubshell(7, 0, 1) Q2 = AtomicSubshell(7, 1, 1) Q3 = AtomicSubshell(7, 1, 3) Ka1 = XrayTransition(L3, K) Ka2 = XrayTransition(L2, K) Ka = XrayTransition(2, 1, None, K) Kb1 = XrayTransition(M3, K) Kb2_1 = XrayTransition(N3, K) Kb2_2 = XrayTransition(N2, K) Kb2 = XrayTransition(4, 1, None, K) Kb3 = XrayTransition(M2, K) Kb1_3 = XrayTransition(3, 1, None, K) # K-M2,3 Kb4_1 = XrayTransition(N5, K) Kb4_2 = XrayTransition(N4, K) Kb4 = XrayTransition(4, 2, None, K) Kb5_1 = XrayTransition(M5, K) Kb5_2 = XrayTransition(M4, K) Kb5 = XrayTransition(3, 2, None, K) # K-M4,5 KO2_3 = XrayTransition(5, 1, None, K) # K-O2,3