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Change iza --> za

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This commit is contained in:
Paul Romano 2022-04-07 11:11:51 -05:00
parent e7595c3201
commit a8fd1ddf71
2 changed files with 61 additions and 78 deletions
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119
openmc/data/kalbach_mann.py
View file

@ -18,36 +18,28 @@ class AtomicRepresentation(EqualityMixin):
Parameters
----------
z: int
z : int
Number of protons (atomic number)
a: int
a : int
Number of nucleons (mass number)
Raises
------
IOError:
IOError
When the number of protons (z) declared is higher than the number
of nucleons (a)
Attributes
----------
z: int
z : int
Number of protons (atomic number)
a: int
a : int
Number of nucleons (mass number)
n: int
n : int
Number of neutrons
breaking_energy: float
Energy required to break the isotope or particle into their
constituent nucleons from tabulated values
M: float
Kalbach-Mann M coefficient
m: float
Kalbach-Mann m coefficient
iza: int
ZA identifier defined as:
iza = Z x 1000 + A,
where Z is the number of protons and A the number of nucleons
za : int
ZA identifier, 1000*Z + A, where Z is the atomic number and A the mass
number
"""
def __init__(self, z, a):
@ -88,9 +80,8 @@ class AtomicRepresentation(EqualityMixin):
return self.a - self.z
@property
def iza(self):
iza = self.z * 1000 + self.a
return iza
def za(self):
return self.z * 1000 + self.a
@a.setter
def a(self, an):
@ -112,9 +103,9 @@ class AtomicRepresentation(EqualityMixin):
Parameters
----------
z: int
z : int
Number of protons (atomic number)
a: int
a : int
Number of nucleons (mass number)
Raises
@ -131,17 +122,14 @@ class AtomicRepresentation(EqualityMixin):
)
@classmethod
def from_iza(cls, iza):
def from_za(cls, za):
"""Instantiates an AtomicRepresentation from a ZA identifier.
The ZA identifier is defined as:
iza = Z x 1000 + A,
where Z is the number of protons and A the number of nucleons.
Parameters
----------
iza: int
ZA identifier
za : int
ZA identifier, 1000*Z + A, where Z is the atomic number and A the
mass number
Returns
-------
@ -149,7 +137,7 @@ class AtomicRepresentation(EqualityMixin):
Atomic representation of the isotope/particle
"""
z, a = divmod(iza, 1000)
z, a = divmod(za, 1000)
return cls(z, a)
@ -184,7 +172,7 @@ def _separation_energy(compound, nucleus, particle):
# Determine breakup energy of incident particle (ENDF-6 Formats Manual,
# Appendix H, Table 3)
iza_to_breaking_energy = {
za_to_breaking_energy = {
1: 0.0,
1001: 0.0,
1002: 2.224566,
@ -192,7 +180,7 @@ def _separation_energy(compound, nucleus, particle):
2003: 7.718043,
2004: 28.29566
}
I_b = iza_to_breaking_energy[particle.iza]
I_b = za_to_breaking_energy[particle.za]
# Eq. 4 in in doi:10.1103/PhysRevC.37.2350 or ENDF-6 Formats Manual section
# 6.2.3.2
@ -207,8 +195,8 @@ def _separation_energy(compound, nucleus, particle):
)
def kalbach_slope(energy_projectile, energy_emitted, iza_projectile,
iza_emitted, iza_target):
def kalbach_slope(energy_projectile, energy_emitted, za_projectile,
za_emitted, za_target):
"""Returns Kalbach-Mann slope from calculations.
The associated reaction is defined as:
@ -222,10 +210,6 @@ def kalbach_slope(energy_projectile, energy_emitted, iza_projectile,
- B is the residual nucleus,
- b is the emitted particle.
This function uses the concept of ZA identifier defined as:
iza = Z x 1000 + A,
where Z is the number of protons and A the number of nucleons.
The Kalbach-Mann slope calculation is done as defined in ENDF-6 manual
BNL-203218-2018-INRE, Revision 215, File 6 description for LAW=1 and
LANG=2. One exception to this, is that the entrance and emission channel
@ -234,45 +218,44 @@ def kalbach_slope(energy_projectile, energy_emitted, iza_projectile,
Parameters
----------
energy_projectile: float
energy_projectile : float
Energy of the projectile in the laboratory system in eV
energy_emitted: float
energy_emitted : float
Energy of the emitted particle in the center of mass system in eV
iza_projectile: int
za_projectile : int
ZA identifier of the projectile
iza_emitted: int
za_emitted : int
ZA identifier of the emitted particle
iza_target: int
za_target : int
ZA identifier of the targeted nucleus
Raises
------
NotImplementedError:
When the ZA identifier of the projectile is not equal to 1
(ie. other than a neutron).
NotImplementedError
When the projectile is not a neutron
Returns
-------
slope: float
slope : float
Kalbach-Mann slope given with the same format as ACE file.
"""
# TODO: develop for photons as projectile
# TODO: test for other particles than neutron
if iza_projectile != 1:
if za_projectile != 1:
raise NotImplementedError(
"Developed and tested for neutron projectile only."
)
# Special handling of elemental carbon
if iza_emitted == 6000:
iza_emitted = 6012
if iza_target == 6000:
iza_target = 6012
if za_emitted == 6000:
za_emitted = 6012
if za_target == 6000:
za_target = 6012
projectile = AtomicRepresentation.from_iza(iza_projectile)
emitted = AtomicRepresentation.from_iza(iza_emitted)
target = AtomicRepresentation.from_iza(iza_target)
projectile = AtomicRepresentation.from_za(za_projectile)
emitted = AtomicRepresentation.from_za(za_emitted)
target = AtomicRepresentation.from_za(za_target)
compound = projectile + target
residual = compound - emitted
@ -289,10 +272,10 @@ def kalbach_slope(energy_projectile, energy_emitted, iza_projectile,
# See Eq. 10 in doi:10.1103/PhysRevC.37.2350 or section 6.2.3.2 in the
# ENDF-6 Formats Manual
iza_to_M = {1: 1.0, 1001: 1.0, 1002: 1.0, 2004: 0.0}
iza_to_m = {1: 0.5, 1001: 1.0, 1002: 1.0, 1003: 1.0, 2003: 1.0, 2004: 2.0}
M = iza_to_M[projectile.iza]
m = iza_to_m[emitted.iza]
za_to_M = {1: 1.0, 1001: 1.0, 1002: 1.0, 2004: 0.0}
za_to_m = {1: 0.5, 1001: 1.0, 1002: 1.0, 1003: 1.0, 2003: 1.0, 2004: 2.0}
M = za_to_M[projectile.za]
m = za_to_m[emitted.za]
e_a = epsilon_a + s_a
e_b = epsilon_b + s_b
r_1 = min(e_a, 130.)
@ -642,7 +625,7 @@ class KalbachMann(AngleEnergy):
return cls(breakpoints, interpolation, energy, energy_out, km_r, km_a)
@classmethod
def from_endf(cls, file_obj, iza_emitted, iza_target, projectile_mass):
def from_endf(cls, file_obj, za_emitted, za_target, projectile_mass):
"""Generate Kalbach-Mann distribution from an ENDF evaluation.
If the projectile is a neutron, the slope is calculated when it is
@ -652,11 +635,11 @@ class KalbachMann(AngleEnergy):
----------
file_obj : file-like object
ENDF file positioned at the start of the Kalbach-Mann distribution
iza_emitted : int
za_emitted : int
ZA identifier of the emitted particle
iza_target : int
za_target : int
ZA identifier of the target
projectile_mass: float
projectile_mass : float
Mass of the projectile
Warns
@ -714,13 +697,13 @@ class KalbachMann(AngleEnergy):
calculated_slope.append(False)
else:
# TODO: retrieve IZA of the projectile
iza_projectile = 1
# TODO: retrieve ZA of the projectile
za_projectile = 1
a_i = [kalbach_slope(energy_projectile=energy[i],
energy_emitted=e,
iza_projectile=iza_projectile,
iza_emitted=iza_emitted,
iza_target=iza_target)
za_projectile=za_projectile,
za_emitted=za_emitted,
za_target=za_target)
for e in eout_i]
calculated_slope.append(True)

20
tests/unit_tests/test_data_kalbach_mann.py
View file

@ -52,8 +52,8 @@ def na23():
def test_atomic_representation(neutron, triton, b10, c12, c13, na23):
"""Test the AtomicRepresentation class."""
# Test instanciation from_iza
assert b10 == AtomicRepresentation.from_iza(5010)
# Test instantiation from_za
assert b10 == AtomicRepresentation.from_za(5010)
# Test addition
assert c13 + b10 == na23
@ -66,13 +66,13 @@ def test_atomic_representation(neutron, triton, b10, c12, c13, na23):
assert c13.a == 13
assert c13.z == 6
assert c13.n == 7
assert c13.iza == 6013
assert c13.za == 6013
# Test properties when information for Kalbach-Mann are given
assert triton.a == 3
assert triton.z == 1
assert triton.n == 2
assert triton.iza == 1003
assert triton.za == 1003
# Test instanciation errors
with pytest.raises(IOError):
@ -107,17 +107,17 @@ def test_kalbach_slope():
kalbach_slope(
energy_projectile=energy_projectile,
energy_emitted=energy_emitted,
iza_projectile=1000,
iza_emitted=1,
iza_target=6012
za_projectile=1000,
za_emitted=1,
za_target=6012
)
assert kalbach_slope(
energy_projectile=energy_projectile,
energy_emitted=energy_emitted,
iza_projectile=1,
iza_emitted=1003,
iza_target=6012
za_projectile=1,
za_emitted=1003,
za_target=6012
) == pytest.approx(0.8409921475)