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Merge pull request #1877 from paulromano/decay-thermal-fix
Update recognized thermal scattering materials
This commit is contained in:
Patrick Shriwise
GitHub
commit
eacd8f6bba
4 changed files with 155 additions and 130 deletions
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@ -57,8 +57,13 @@ def get_decay_modes(value):
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List of successive decays, e.g. ('beta-', 'neutron')
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"""
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return [_DECAY_MODES[int(x)][0] for x in
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str(value).strip('0').replace('.', '')]
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if int(value) == 10:
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# The logic below would treat 10.0 as [1, 0] rather than [10] as it
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# should, so we handle this case separately
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return ['unknown']
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else:
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return [_DECAY_MODES[int(x)][0] for x in
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str(value).strip('0').replace('.', '')]
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class FissionProductYields(EqualityMixin):
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@ -5,95 +5,74 @@ import shutil
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from subprocess import Popen, PIPE, STDOUT, CalledProcessError
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import tempfile
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from pathlib import Path
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import warnings
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from . import endf
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import openmc.data
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# For a given MAT number, give a name for the ACE table and a list of ZAID
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# identifiers. This is based on Appendix C in the ENDF manual.
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# For a given material, give a name for the ACE table and a list of ZAID
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# identifiers.
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ThermalTuple = namedtuple('ThermalTuple', ['name', 'zaids', 'nmix'])
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_THERMAL_DATA = {
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1: ThermalTuple('hh2o', [1001], 1),
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2: ThermalTuple('parah', [1001], 1),
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3: ThermalTuple('orthoh', [1001], 1),
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5: ThermalTuple('hyh2', [1001], 1),
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7: ThermalTuple('hzrh', [1001], 1),
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8: ThermalTuple('hcah2', [1001], 1),
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10: ThermalTuple('hice', [1001], 1),
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11: ThermalTuple('dd2o', [1002], 1),
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12: ThermalTuple('parad', [1002], 1),
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13: ThermalTuple('orthod', [1002], 1),
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14: ThermalTuple('dice', [1002], 1),
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26: ThermalTuple('be', [4009], 1),
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27: ThermalTuple('bebeo', [4009], 1),
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28: ThermalTuple('bebe2c', [4009], 1),
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30: ThermalTuple('graph', [6000, 6012, 6013], 1),
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31: ThermalTuple('grph10', [6000, 6012, 6013], 1),
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32: ThermalTuple('grph30', [6000, 6012, 6013], 1),
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33: ThermalTuple('lch4', [1001], 1),
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34: ThermalTuple('sch4', [1001], 1),
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35: ThermalTuple('sch4p2', [1001], 1),
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37: ThermalTuple('hch2', [1001], 1),
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38: ThermalTuple('mesi00', [1001], 1),
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39: ThermalTuple('lucite', [1001], 1),
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40: ThermalTuple('benz', [1001, 6000, 6012], 2),
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42: ThermalTuple('tol00', [1001], 1),
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43: ThermalTuple('sisic', [14028, 14029, 14030], 1),
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44: ThermalTuple('csic', [6000, 6012, 6013], 1),
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45: ThermalTuple('ouo2', [8016, 8017, 8018], 1),
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46: ThermalTuple('obeo', [8016, 8017, 8018], 1),
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47: ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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48: ThermalTuple('osap00', [92238], 1),
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49: ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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50: ThermalTuple('oice', [8016, 8017, 8018], 1),
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51: ThermalTuple('od2o', [8016, 8017, 8018], 1),
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52: ThermalTuple('mg24', [12024], 1),
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53: ThermalTuple('al27', [13027], 1),
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55: ThermalTuple('yyh2', [39089], 1),
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56: ThermalTuple('fe56', [26056], 1),
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58: ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
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59: ThermalTuple('si00', [14028], 1),
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60: ThermalTuple('asap00', [13027], 1),
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71: ThermalTuple('n-un', [7014, 7015], 1),
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72: ThermalTuple('u-un', [92238], 1),
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75: ThermalTuple('uuo2', [8016, 8017, 8018], 1),
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'c_Al27': ThermalTuple('al27', [13027], 1),
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'c_Al_in_Al2O3': ThermalTuple('asap00', [13027], 1),
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'c_Be': ThermalTuple('be', [4009], 1),
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'c_Be_in_BeO': ThermalTuple('bebeo', [4009], 1),
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'c_Be_in_Be2C': ThermalTuple('bebe2c', [4009], 1),
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'c_Be_in_FLiBe': ThermalTuple('beflib', [4009], 1),
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'c_C6H6': ThermalTuple('benz', [1001, 6000, 6012], 2),
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'c_C_in_SiC': ThermalTuple('csic', [6000, 6012, 6013], 1),
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'c_Ca_in_CaH2': ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1),
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'c_D_in_D2O': ThermalTuple('dd2o', [1002], 1),
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'c_D_in_D2O_solid': ThermalTuple('dice', [1002], 1),
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'c_F_in_FLiBe': ThermalTuple('fflibe', [9019], 1),
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'c_Fe56': ThermalTuple('fe56', [26056], 1),
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'c_Graphite': ThermalTuple('graph', [6000, 6012, 6013], 1),
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'c_Graphite_10p': ThermalTuple('grph10', [6000, 6012, 6013], 1),
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'c_Graphite_30p': ThermalTuple('grph30', [6000, 6012, 6013], 1),
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'c_H_in_C5O2H8': ThermalTuple('lucite', [1001], 1),
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'c_H_in_CaH2': ThermalTuple('hcah2', [1001], 1),
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'c_H_in_CH2': ThermalTuple('hch2', [1001], 1),
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'c_H_in_CH4_liquid': ThermalTuple('lch4', [1001], 1),
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'c_H_in_CH4_solid': ThermalTuple('sch4', [1001], 1),
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'c_H_in_CH4_solid_phase_II': ThermalTuple('sch4p2', [1001], 1),
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'c_H_in_H2O': ThermalTuple('hh2o', [1001], 1),
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'c_H_in_H2O_solid': ThermalTuple('hice', [1001], 1),
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'c_H_in_HF': ThermalTuple('hhf', [1001], 1),
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'c_H_in_Mesitylene': ThermalTuple('mesi00', [1001], 1),
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'c_H_in_ParaffinicOil': ThermalTuple('hparaf', [1001], 1),
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'c_H_in_Toluene': ThermalTuple('tol00', [1001], 1),
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'c_H_in_UH3': ThermalTuple('huh3', [1001], 1),
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'c_H_in_YH2': ThermalTuple('hyh2', [1001], 1),
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'c_H_in_ZrH': ThermalTuple('hzrh', [1001], 1),
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'c_H_in_ZrH2': ThermalTuple('hzrh2', [1001], 1),
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'c_H_in_ZrHx': ThermalTuple('hzrhx', [1001], 1),
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'c_Li_in_FLiBe': ThermalTuple('liflib', [3006, 3007], 1),
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'c_Mg24': ThermalTuple('mg24', [12024], 1),
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'c_N_in_UN': ThermalTuple('n-un', [7014, 7015], 1),
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'c_O_in_Al2O3': ThermalTuple('osap00', [92238], 1),
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'c_O_in_BeO': ThermalTuple('obeo', [8016, 8017, 8018], 1),
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'c_O_in_D2O': ThermalTuple('od2o', [8016, 8017, 8018], 1),
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'c_O_in_H2O_solid': ThermalTuple('oice', [8016, 8017, 8018], 1),
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'c_O_in_UO2': ThermalTuple('ouo2', [8016, 8017, 8018], 1),
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'c_ortho_D': ThermalTuple('orthod', [1002], 1),
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'c_ortho_H': ThermalTuple('orthoh', [1001], 1),
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'c_para_D': ThermalTuple('parad', [1002], 1),
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'c_para_H': ThermalTuple('parah', [1001], 1),
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'c_Si28': ThermalTuple('si00', [14028], 1),
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'c_Si_in_SiC': ThermalTuple('sisic', [14028, 14029, 14030], 1),
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'c_SiO2_alpha': ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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'c_SiO2_beta': ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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'c_U_in_UN': ThermalTuple('u-un', [92238], 1),
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'c_U_in_UO2': ThermalTuple('uuo2', [8016, 8017, 8018], 1),
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'c_Y_in_YH2': ThermalTuple('yyh2', [39089], 1),
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'c_Zr_in_ZrH': ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
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'c_Zr_in_ZrH2': ThermalTuple('zrzrh2', [40000, 40090, 40091, 40092, 40094, 40096], 1),
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'c_Zr_in_ZrHx': ThermalTuple('zrzrhx', [40000, 40090, 40091, 40092, 40094, 40096], 1),
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}
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def _get_thermal_data(ev, mat):
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"""Return appropriate ThermalTuple, accounting for bugs."""
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# JEFF assigns MAT=59 to Ca in CaH2 (which is supposed to be silicon).
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if ev.info['library'][0] == 'JEFF':
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if ev.material == 59:
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if 'CaH2' in ''.join(ev.info['description']):
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zaids = [20040, 20042, 20043, 20044, 20046, 20048]
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return ThermalTuple('cacah2', zaids, 1)
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# Before ENDF/B-VIII.0, crystalline graphite was MAT=31
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if ev.info['library'] != ('ENDF/B', 8, 0):
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if ev.material == 31:
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return _THERMAL_DATA[30]
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# ENDF/B incorrectly assigns MAT numbers for UO2
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#
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# Material | ENDF Manual | VII.0 | VII.1 | VIII.0
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# ---------|-------------|-------|-------|-------
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# O in UO2 | 45 | 75 | 75 | 75
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# U in UO2 | 75 | 76 | 48 | 48
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if ev.info['library'][0] == 'ENDF/B':
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if ev.material == 75:
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return _THERMAL_DATA[45]
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version = ev.info['library'][1:]
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if version in ((7, 1), (8, 0)) and ev.material == 48:
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return _THERMAL_DATA[75]
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if version == (7, 0) and ev.material == 76:
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return _THERMAL_DATA[75]
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# If not a problematic material, use the dictionary as is
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return _THERMAL_DATA[mat]
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_TEMPLATE_RECONR = """
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reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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{nendf} {npendf}
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@ -170,7 +149,7 @@ acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%%
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{nendf} {nthermal_acer_in} 0 {nace} {ndir}
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2 0 1 .{ext}/
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'{library}: {zsymam_thermal} processed by NJOY'/
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{mat} {temperature} '{data.name}' /
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{mat} {temperature} '{data.name}' {nza} /
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{zaids} /
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222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} {iwt}/
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"""
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@ -445,7 +424,8 @@ def make_ace(filename, temperatures=None, acer=True, xsdir=None,
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def make_ace_thermal(filename, filename_thermal, temperatures=None,
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ace='ace', xsdir=None, output_dir=None, error=0.001,
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iwt=2, evaluation=None, evaluation_thermal=None, **kwargs):
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iwt=2, evaluation=None, evaluation_thermal=None,
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table_name=None, zaids=None, nmix=None, **kwargs):
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"""Generate thermal scattering ACE file from ENDF files
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Parameters
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@ -476,6 +456,12 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None,
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evaluation_thermal : openmc.data.endf.Evaluation, optional
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If the ENDF thermal scattering sublibrary file contains multiple
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material evaluations, this argument indicates which evaluation to use.
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table_name : str, optional
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Name to assign to ACE table
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zaids : list of int, optional
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ZAIDs that the thermal scattering data applies to
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nmix : int, optional
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Number of atom types in mixed moderator
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**kwargs
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Keyword arguments passed to :func:`openmc.data.njoy.run`
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@ -499,11 +485,23 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None,
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ev_thermal = (evaluation_thermal if evaluation_thermal is not None
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else endf.Evaluation(filename_thermal))
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mat_thermal = ev_thermal.material
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zsymam_thermal = ev_thermal.target['zsymam']
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zsymam_thermal = ev_thermal.target['zsymam'].strip()
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# Determine name, isotopes based on MAT number
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data = _get_thermal_data(ev_thermal, mat_thermal)
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zaids = ' '.join(str(zaid) for zaid in data.zaids[:3])
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# Determine name, isotopes, and number of atom types
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if table_name and zaids and nmix:
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data = ThermalTuple(table_name, zaids, nmix)
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else:
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with warnings.catch_warnings(record=True) as w:
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proper_name = openmc.data.get_thermal_name(zsymam_thermal)
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if w:
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raise RuntimeError(
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f"Thermal scattering material {zsymam_thermal} not "
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"recognized. Please contact OpenMC developers at "
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"https://openmc.discourse.group.")
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data = _THERMAL_DATA[proper_name]
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zaids = ' '.join(str(zaid) for zaid in data.zaids)
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nza = len(data.zaids)
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# Determine name of library
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library = '{}-{}.{}'.format(*ev_thermal.info['library'])
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@ -28,52 +28,62 @@ from .thermal_angle_energy import (CoherentElasticAE, IncoherentElasticAE,
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_THERMAL_NAMES = {
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'c_Al27': ('al', 'al27', 'al-27'),
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'c_Al_in_Sapphire': ('asap00', 'asap'),
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'c_Be': ('be', 'be-metal', 'be-met', 'be00'),
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'c_Al27': ('al', 'al27', 'al-27', '13-al- 27'),
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'c_Al_in_Al2O3': ('asap00', 'asap', 'al(al2o3)'),
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'c_Be': ('be', 'be-metal', 'be-met', 'be00', 'be-metal', 'be metal', '4-be'),
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'c_BeO': ('beo',),
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'c_Be_in_BeO': ('bebeo', 'be-beo', 'be-o', 'be/o', 'bbeo00'),
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'c_Be_in_BeO': ('bebeo', 'be-beo', 'be-o', 'be/o', 'bbeo00', 'be(beo)'),
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'c_Be_in_Be2C': ('bebe2c',),
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'c_C6H6': ('benz', 'c6h6'),
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'c_C_in_SiC': ('csic', 'c-sic'),
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'c_Ca_in_CaH2': ('cah', 'cah00', 'cacah2'),
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'c_D_in_D2O': ('dd2o', 'd-d2o', 'hwtr', 'hw', 'dhw00'),
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'c_Be_in_FLiBe': ('beflib', 'be(flibe)'),
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'c_C6H6': ('benz', 'c6h6', 'benzine'),
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'c_C_in_SiC': ('csic', 'c-sic', 'c(3c-sic)'),
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'c_Ca_in_CaH2': ('cah', 'cah00', 'cacah2', 'ca(cah2)'),
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'c_D_in_D2O': ('dd2o', 'd-d2o', 'hwtr', 'hw', 'dhw00', 'd(d2o)'),
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'c_D_in_D2O_ice': ('dice',),
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'c_Fe56': ('fe', 'fe56', 'fe-56'),
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'c_Graphite': ('graph', 'grph', 'gr', 'gr00'),
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'c_Graphite_10p': ('grph10',),
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'c_Graphite_30p': ('grph30',),
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'c_H_in_CaH2': ('hcah2', 'hca00'),
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'c_H_in_CH2': ('hch2', 'poly', 'pol', 'h-poly', 'pol00'),
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'c_H_in_CH4_liquid': ('lch4', 'lmeth'),
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'c_H_in_CH4_solid': ('sch4', 'smeth'),
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'c_F_in_FLiBe': ('fflibe', 'f(flibe)'),
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'c_Fe56': ('fe', 'fe56', 'fe-56', '26-fe- 56'),
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'c_Graphite': ('graph', 'grph', 'gr', 'gr00', 'graphite'),
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'c_Graphite_10p': ('grph10', '10p graphit'),
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'c_Graphite_30p': ('grph30', '30p graphit'),
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'c_H_in_C5O2H8': ('lucite', 'c5o2h8', 'h-luci', 'h(lucite)'),
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'c_H_in_CaH2': ('hcah2', 'hca00', 'h(cah2)'),
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'c_H_in_CH2': ('hch2', 'poly', 'pol', 'h-poly', 'pol00', 'h(ch2)'),
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'c_H_in_CH4_liquid': ('lch4', 'lmeth', 'l-ch4'),
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'c_H_in_CH4_solid': ('sch4', 'smeth', 's-ch4'),
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'c_H_in_CH4_solid_phase_II': ('sch4p2',),
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'c_H_in_H2O': ('hh2o', 'h-h2o', 'lwtr', 'lw', 'lw00'),
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'c_H_in_H2O_solid': ('hice', 'h-ice', 'ice00'),
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'c_H_in_C5O2H8': ('lucite', 'c5o2h8', 'h-luci'),
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'c_H_in_Mesitylene': ('mesi00', 'mesi'),
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'c_H_in_Toluene': ('tol00', 'tol'),
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'c_H_in_YH2': ('hyh2', 'h-yh2'),
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'c_H_in_ZrH': ('hzrh', 'h-zrh', 'h-zr', 'h/zr', 'hzr', 'hzr00'),
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'c_Mg24': ('mg', 'mg24', 'mg00'),
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'c_O_in_Sapphire': ('osap00', 'osap'),
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'c_O_in_BeO': ('obeo', 'o-beo', 'o-be', 'o/be', 'obeo00'),
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'c_O_in_D2O': ('od2o', 'o-d2o', 'ohw00'),
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'c_O_in_H2O_ice': ('oice', 'o-ice'),
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'c_O_in_UO2': ('ouo2', 'o-uo2', 'o2-u', 'o2/u', 'ouo200'),
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'c_N_in_UN': ('n-un',),
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'c_ortho_D': ('orthod', 'orthoD', 'dortho', 'od200', 'ortod'),
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'c_ortho_H': ('orthoh', 'orthoH', 'hortho', 'oh200', 'ortoh'),
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'c_Si28': ('si00', 'sili'),
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'c_Si_in_SiC': ('sisic', 'si-sic'),
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'c_SiO2_alpha': ('sio2', 'sio2a'),
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'c_SiO2_beta': ('sio2b',),
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'c_para_D': ('parad', 'paraD', 'dpara', 'pd200'),
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'c_para_H': ('parah', 'paraH', 'hpara', 'ph200'),
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'c_U_in_UN': ('u-un',),
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'c_U_in_UO2': ('uuo2', 'u-uo2', 'u-o2', 'u/o2', 'uuo200'),
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'c_Y_in_YH2': ('yyh2', 'y-yh2'),
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'c_Zr_in_ZrH': ('zrzrh', 'zr-zrh', 'zr-h', 'zr/h')
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'c_H_in_H2O': ('hh2o', 'h-h2o', 'lwtr', 'lw', 'lw00', 'h(h2o)'),
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'c_H_in_H2O_solid': ('hice', 'h-ice', 'ice00', 'h(ice-ih)', 'h(ice)'),
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'c_H_in_HF': ('hhf', 'h(hf)'),
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'c_H_in_Mesitylene': ('mesi00', 'mesi', 'mesi-phii'),
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'c_H_in_ParaffinicOil': ('hparaf', 'h(paraffin'),
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'c_H_in_Toluene': ('tol00', 'tol', 'tolue-phii'),
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'c_H_in_UH3': ('huh3', 'h(uh3)'),
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'c_H_in_YH2': ('hyh2', 'h-yh2', 'h(yh2)'),
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'c_H_in_ZrH': ('hzrh', 'h-zrh', 'h-zr', 'h/zr', 'hzr', 'hzr00', 'h(zrh)'),
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'c_H_in_ZrH2': ('hzrh2', 'h(zrh2)'),
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'c_H_in_ZrHx': ('hzrhx', 'h(zrhx)'),
|
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'c_Li_in_FLiBe': ('liflib', 'li(flibe)'),
|
||||
'c_Mg24': ('mg', 'mg24', 'mg00', '24-mg'),
|
||||
'c_N_in_UN': ('n-un', 'n(un)', 'n(un) l'),
|
||||
'c_O_in_Al2O3': ('osap00', 'osap', 'o(al2o3)'),
|
||||
'c_O_in_BeO': ('obeo', 'o-beo', 'o-be', 'o/be', 'obeo00', 'o(beo)'),
|
||||
'c_O_in_D2O': ('od2o', 'o-d2o', 'ohw00', 'o(d2o)'),
|
||||
'c_O_in_H2O_solid': ('oice', 'o-ice', 'o(ice-ih)'),
|
||||
'c_O_in_UO2': ('ouo2', 'o-uo2', 'o2-u', 'o2/u', 'ouo200', 'o(uo2)'),
|
||||
'c_ortho_D': ('orthod', 'orthoD', 'dortho', 'od200', 'ortod', 'ortho-d'),
|
||||
'c_ortho_H': ('orthoh', 'orthoH', 'hortho', 'oh200', 'ortoh', 'ortho-h'),
|
||||
'c_para_D': ('parad', 'paraD', 'dpara', 'pd200', 'para-d'),
|
||||
'c_para_H': ('parah', 'paraH', 'hpara', 'ph200', 'para-h'),
|
||||
'c_Si28': ('si00', 'sili', 'si'),
|
||||
'c_Si_in_SiC': ('sisic', 'si-sic', 'si(3c-sic)'),
|
||||
'c_SiO2_alpha': ('sio2', 'sio2a', 'sio2alpha'),
|
||||
'c_SiO2_beta': ('sio2b', 'sio2beta'),
|
||||
'c_U_in_UN': ('u-un', 'u(un)', 'u(un) l'),
|
||||
'c_U_in_UO2': ('uuo2', 'u-uo2', 'u-o2', 'u/o2', 'uuo200', 'u(uo2)'),
|
||||
'c_Y_in_YH2': ('yyh2', 'y-yh2', 'y(yh2)'),
|
||||
'c_Zr_in_ZrH': ('zrzrh', 'zr-zrh', 'zr-h', 'zr/h', 'zr(zrh)'),
|
||||
'c_Zr_in_ZrH2': ('zrzrh2', 'zr(zrh2)'),
|
||||
'c_Zr_in_ZrHx': ('zrzrhx', 'zr(zrhx)'),
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -31,6 +31,18 @@ def u235_yields():
|
|||
return openmc.data.FissionProductYields.from_endf(filename)
|
||||
|
||||
|
||||
def test_get_decay_modes():
|
||||
assert openmc.data.get_decay_modes(1.0) == ['beta-']
|
||||
assert openmc.data.get_decay_modes(6.0) == ['sf']
|
||||
assert openmc.data.get_decay_modes(10.0) == ['unknown']
|
||||
|
||||
assert openmc.data.get_decay_modes(1.5) == ['beta-', 'n']
|
||||
assert openmc.data.get_decay_modes(1.4) == ['beta-', 'alpha']
|
||||
assert openmc.data.get_decay_modes(1.55) == ['beta-', 'n', 'n']
|
||||
assert openmc.data.get_decay_modes(1.555) == ['beta-', 'n', 'n', 'n']
|
||||
assert openmc.data.get_decay_modes(2.4) == ['ec/beta+', 'alpha']
|
||||
|
||||
|
||||
def test_nb90_halflife(nb90):
|
||||
ufloat_close(nb90.half_life, ufloat(52560.0, 180.0))
|
||||
ufloat_close(nb90.decay_constant, log(2.)/nb90.half_life)
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue