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update _SUBSHELLS array

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This commit is contained in:
liangjg 2019-03-27 10:41:39 -04:00
parent db66dfbd17
commit 7905b196c3
1 changed files with 14 additions and 24 deletions
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38
openmc/data/photon.py
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@ -20,18 +20,10 @@ from .function import Tabulated1D
# Electron subshell labels
_SUBSHELLS = ['K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5',
'N1', 'N2', 'N3', 'N4', 'N5', 'N6', 'N7', 'O1', 'O2',
'O3', 'O4', 'O5', 'O6', 'O7', 'O8', 'O9', 'P1', 'P2',
'P3', 'P4', 'P5', 'P6', 'P7', 'P8', 'P9', 'P10', 'P11',
'Q1', 'Q2', 'Q3']
# Helper function to map designator to subshell string or None
def _subshell(i):
if i == 0:
return None
else:
return _SUBSHELLS[i - 1]
_SUBSHELLS = [None, 'K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5',
'N1', 'N2', 'N3', 'N4', 'N5', 'N6', 'N7', 'O1', 'O2', 'O3',
'O4', 'O5', 'O6', 'O7', 'O8', 'O9', 'P1', 'P2', 'P3', 'P4',
'P5', 'P6', 'P7', 'P8', 'P9', 'P10', 'P11','Q1', 'Q2', 'Q3']
_REACTION_NAME = {
501: ('Total photon interaction', 'total'),
@ -224,7 +216,7 @@ class AtomicRelaxation(EqualityMixin):
# Get shell designators
n = ace.nxs[7]
idx = ace.jxs[11]
shells = [_subshell(int(i)) for i in ace.xss[idx : idx+n]]
shells = [_SUBSHELLS[int(i)] for i in ace.xss[idx : idx+n]]
# Get number of electrons for each shell
idx = ace.jxs[12]
@ -244,8 +236,8 @@ class AtomicRelaxation(EqualityMixin):
if n_transitions > 0:
records = []
for j in range(n_transitions):
subj = _subshell(int(ace.xss[idx]))
subk = _subshell(int(ace.xss[idx + 1]))
subj = _SUBSHELLS[int(ace.xss[idx])]
subk = _SUBSHELLS[int(ace.xss[idx + 1])]
etr = ace.xss[idx + 2]*EV_PER_MEV
if j == 0:
ftr = ace.xss[idx + 3]
@ -300,7 +292,7 @@ class AtomicRelaxation(EqualityMixin):
# Read data for each subshell
for i in range(n_subshells):
params, list_items = get_list_record(file_obj)
subi = _subshell(int(params[0]))
subi = _SUBSHELLS[int(params[0])]
n_transitions = int(params[5])
binding_energy[subi] = list_items[0]
num_electrons[subi] = list_items[1]
@ -309,8 +301,8 @@ class AtomicRelaxation(EqualityMixin):
# Read transition data
records = []
for j in range(n_transitions):
subj = _subshell(int(list_items[6*(j+1)]))
subk = _subshell(int(list_items[6*(j+1) + 1]))
subj = _SUBSHELLS[int(list_items[6*(j+1)])]
subk = _SUBSHELLS[int(list_items[6*(j+1) + 1])]
etr = list_items[6*(j+1) + 2]
ftr = list_items[6*(j+1) + 3]
records.append((subj, subk, etr, ftr))
@ -343,7 +335,6 @@ class AtomicRelaxation(EqualityMixin):
transitions = {}
designators = [s.decode() for s in group.attrs['designators']]
shell_values = [None] + _SUBSHELLS
columns = ['secondary', 'tertiary', 'energy (eV)', 'probability']
for shell in designators:
# Shell group
@ -361,7 +352,7 @@ class AtomicRelaxation(EqualityMixin):
columns=columns)
# Replace float indexes back to subshell strings
df[columns[:2]] = df[columns[:2]].replace(
np.arange(float(len(shell_values))), shell_values)
np.arange(float(len(_SUBSHELLS))), _SUBSHELLS)
transitions[shell] = df
return cls(binding_energy, num_electrons, transitions)
@ -384,10 +375,9 @@ class AtomicRelaxation(EqualityMixin):
# Write transition data with replacements
if shell in self.transitions:
shell_values = [None] + _SUBSHELLS
df = self.transitions[shell].replace(
shell_values, range(len(shell_values)))
group.create_dataset('transitions', data=df.values.astype(float))
_SUBSHELLS, np.arange(float(len(_SUBSHELLS))))
group.create_dataset('transitions')
class IncidentPhoton(EqualityMixin):
@ -572,7 +562,7 @@ class IncidentPhoton(EqualityMixin):
idx += n_energy
# Copy binding energy
shell = _subshell(d)
shell = _SUBSHELLS[d]
e = data.atomic_relaxation.binding_energy[shell]
rx.subshell_binding_energy = e