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Support atomic relaxation data and subshell xs from ACE
This commit is contained in:
Paul Romano
parent
4dade28630
commit
0bbdd412c9
1 changed files with 113 additions and 17 deletions
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@ -24,6 +24,15 @@ _SUBSHELLS = ['K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5',
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'P3', 'P4', 'P5', 'P6', 'P7', 'P8', 'P9', 'P10', 'P11',
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'Q1', 'Q2', 'Q3']
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# Helper function to map designator to subshell string or None
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def _subshell(i):
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if i == 0:
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return None
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else:
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return _SUBSHELLS[i - 1]
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_REACTION_NAME = {
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501: 'Total photon interaction',
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502: 'Photon coherent scattering',
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@ -196,6 +205,65 @@ class AtomicRelaxation(EqualityMixin):
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cv.check_type('transitions', df, pd.DataFrame)
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self._transitions = transitions
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@classmethod
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def from_ace(cls, ace):
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"""Generate atomic relaxation data from an ACE file
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Parameters
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----------
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ace : openmc.data.ace.Table
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ACE table to read from
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Returns
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-------
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openmc.data.AtomicRelaxation
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Atomic relaxation data
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"""
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# Create data dictionaries
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binding_energy = {}
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num_electrons = {}
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transitions = {}
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# Get shell designators
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n = ace.nxs[7]
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idx = ace.jxs[11]
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shells = [_subshell(int(i)) for i in ace.xss[idx : idx+n]]
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# Get number of electrons for each shell
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idx = ace.jxs[12]
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for shell, num in zip(shells, ace.xss[idx : idx+n]):
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num_electrons[shell] = num
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# Get binding energy for each shell
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idx = ace.jxs[13]
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for shell, e in zip(shells, ace.xss[idx : idx+n]):
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binding_energy[shell] = e*EV_PER_MEV
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# Get transition table
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columns = ['secondary', 'tertiary', 'energy (eV)', 'probability']
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idx = ace.jxs[18]
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for i, subi in enumerate(shells):
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n_transitions = int(ace.xss[ace.jxs[15] + i])
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if n_transitions > 0:
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records = []
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for j in range(n_transitions):
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subj = _subshell(int(ace.xss[idx]))
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subk = _subshell(int(ace.xss[idx + 1]))
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etr = ace.xss[idx + 2]*EV_PER_MEV
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if j == 0:
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ftr = ace.xss[idx + 3]
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else:
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ftr = ace.xss[idx + 3] - ace.xss[idx - 1]
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records.append((subj, subk, etr, ftr))
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idx += 4
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# Create dataframe for transitions
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transitions[subi] = pd.DataFrame.from_records(
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records, columns=columns)
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return cls(binding_energy, num_electrons, transitions)
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@classmethod
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def from_endf(cls, ev_or_filename):
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"""Generate atomic relaxation data from an ENDF evaluation
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@ -227,13 +295,6 @@ class AtomicRelaxation(EqualityMixin):
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params = get_head_record(file_obj)
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n_subshells = params[4]
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# Helper function to map designator to subshell string or None
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def subshell(i):
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if i == 0:
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return None
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else:
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return _SUBSHELLS[i - 1]
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# Create data dictionaries
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binding_energy = {}
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num_electrons = {}
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@ -243,7 +304,7 @@ class AtomicRelaxation(EqualityMixin):
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# Read data for each subshell
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for i in range(n_subshells):
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params, list_items = get_list_record(file_obj)
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subi = subshell(int(params[0]))
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subi = _subshell(int(params[0]))
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n_transitions = int(params[5])
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binding_energy[subi] = list_items[0]
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num_electrons[subi] = list_items[1]
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@ -252,8 +313,8 @@ class AtomicRelaxation(EqualityMixin):
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# Read transition data
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records = []
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for j in range(n_transitions):
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subj = subshell(int(list_items[6*(j+1)]))
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subk = subshell(int(list_items[6*(j+1) + 1]))
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subj = _subshell(int(list_items[6*(j+1)]))
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subk = _subshell(int(list_items[6*(j+1) + 1]))
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etr = list_items[6*(j+1) + 2]
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ftr = list_items[6*(j+1) + 3]
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records.append((subj, subk, etr, ftr))
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@ -263,9 +324,7 @@ class AtomicRelaxation(EqualityMixin):
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records, columns=columns)
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# Return instance of class
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data = cls(binding_energy, num_electrons, transitions)
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return data
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return cls(binding_energy, num_electrons, transitions)
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def to_hdf5(self, group):
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raise NotImplementedError
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@ -431,6 +490,40 @@ class IncidentPhoton(EqualityMixin):
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profiles.append(J_k)
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data.compton_profiles['J'] = profiles
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# Subshell photoelectric xs and atomic relaxation data
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if ace.nxs[7] > 0:
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data.atomic_relaxation = AtomicRelaxation.from_ace(ace)
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# Get subshell designators
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n_subshells = ace.nxs[7]
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idx = ace.jxs[11]
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designators = [int(i) for i in ace.xss[idx : idx+n_subshells]]
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# Get energy grid for subshell photoionization
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n_energy = ace.nxs[3]
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idx = ace.jxs[1]
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energy = np.exp(ace.xss[idx : idx+n_energy])*EV_PER_MEV
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# Get cross section for each subshell
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idx = ace.jxs[16]
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for d in designators:
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# Create photon reaction
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mt = 533 + d
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rx = PhotonReaction(mt)
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data.reactions[mt] = rx
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# Store cross section
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xs = ace.xss[idx : idx+n_energy].copy()
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nonzero = (xs != 0.0)
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xs[nonzero] = np.exp(xs[nonzero])
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rx.xs = Tabulated1D(energy, xs, [n_energy], [5])
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idx += n_energy
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# Copy binding energy
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shell = _subshell(d)
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e = data.atomic_relaxation.binding_energy[shell]
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rx.subshell_binding_energy = e
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return data
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@classmethod
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@ -819,14 +912,17 @@ class PhotonReaction(EqualityMixin):
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'data for MT={}.'.format(mt))
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# Store cross section
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xs = np.exp(ace.xss[idx : idx+n])
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xs = ace.xss[idx : idx+n].copy()
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nonzero = (xs != 0.0)
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xs[nonzero] = np.exp(xs[nonzero])
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rx.xs = Tabulated1D(energy, xs, [n], [5])
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# Get form factors for incoherent/coherent scattering
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new_format = (ace.nxs[6] > 0)
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if mt == 502:
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idx = ace.jxs[3]
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if ace.nxs[6] > 0:
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n = (ace.jxs[4] - ace.jxs[3]) // 2
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if new_format:
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n = (ace.jxs[4] - ace.jxs[3]) // 3
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x = ace.xss[idx : idx+n]
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idx += n
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else:
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@ -843,7 +939,7 @@ class PhotonReaction(EqualityMixin):
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elif mt == 504:
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idx = ace.jxs[2]
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if ace.nxs[6] > 0:
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if new_format:
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n = (ace.jxs[3] - ace.jxs[2]) // 2
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x = ace.xss[idx : idx+n]
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idx += n
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