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Co-authored-by: Paul Romano <paul.k.romano@gmail.com>
775 lines
33 KiB
Python
775 lines
33 KiB
Python
from collections import namedtuple
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from io import StringIO
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import os
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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 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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'c_Ag': ThermalTuple('ag', [47107, 47109], 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_Al_in_Y3Al5O12': ThermalTuple('alyag', [13027], 1),
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'c_Au': ThermalTuple('au', [79197], 1),
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'c_Be': ThermalTuple('be', [4009], 1),
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'c_Be_distinct': ThermalTuple('besd', [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_BeF2': ThermalTuple('bebef2', [4009], 1),
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'c_Be_in_FLiBe': ThermalTuple('beflib', [4009], 1),
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'c_BeO': ThermalTuple('beo', [4009, 8016, 8017, 8018], 2),
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'c_Bi': ThermalTuple('bi', [83209], 1),
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'c_Bi_in_Ge3Bi4O12': ThermalTuple('bigbo', [83209], 1),
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'c_C6H6': ThermalTuple('benz', [1001, 6000, 6012], 2),
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'c_C_in_Be2C': ThermalTuple('cbe2c', [6000, 6012, 6013], 1),
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'c_C_in_C5O2H8': ThermalTuple('clucit', [6000, 6012, 6013], 1),
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'c_C_in_C8H8': ThermalTuple('cc8h8', [6000, 6012, 6013], 1),
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'c_C_in_C19H16_liquid': ThermalTuple('c19liq', [6000, 6012, 6013], 1),
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'c_C_in_C19H16_solid': ThermalTuple('c19sol', [6000, 6012, 6013], 1),
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'c_C_in_C2H6O_liquid': ThermalTuple('ethliq', [6000, 6012, 6013], 1),
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'c_C_in_C2H6O_solid': ThermalTuple('ethsol', [6000, 6012, 6013], 1),
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'c_C_in_C6H6_liquid': ThermalTuple('benzlq', [6000, 6012, 6013], 1),
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'c_C_in_C6H6_solid': ThermalTuple('benzsl', [6000, 6012, 6013], 1),
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'c_C_in_C7H8_liquid': ThermalTuple('tolliq', [6000, 6012, 6013], 1),
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'c_C_in_C7H8_solid': ThermalTuple('tolsol', [6000, 6012, 6013], 1),
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'c_C_in_C8H10_liquid': ThermalTuple('xylliq', [6000, 6012, 6013], 1),
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'c_C_in_C8H10_solid': ThermalTuple('xylsol', [6000, 6012, 6013], 1),
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'c_C_in_C9H12_liquid': ThermalTuple('mesliq', [6000, 6012, 6013], 1),
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'c_C_in_C9H12_solid': ThermalTuple('messol', [6000, 6012, 6013], 1),
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'c_C_in_CF2': ThermalTuple('ccf2', [6000, 6012, 6013], 1),
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'c_C_in_CH2': ThermalTuple('cch2', [6000, 6012, 6013], 1),
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'c_C_in_CH4_liquid': ThermalTuple('cch4lq', [6000, 6012, 6013], 1),
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'c_C_in_CH4_solid': ThermalTuple('cch4sl', [6000, 6012, 6013], 1),
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'c_C_in_Diamond': ThermalTuple('cdiam', [6000, 6012, 6013], 1),
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'c_C_in_SiC': ThermalTuple('csic', [6000, 6012, 6013], 1),
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'c_C_in_UC_100p': ThermalTuple('cuc100', [6000, 6012, 6013], 1),
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'c_C_in_UC_10p': ThermalTuple('cuc10', [6000, 6012, 6013], 1),
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'c_C_in_UC_5p': ThermalTuple('cuc5', [6000, 6012, 6013], 1),
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'c_C_in_UC': ThermalTuple('cinuc', [6000, 6012, 6013], 1),
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'c_C_in_UC_HALEU': ThermalTuple('cuchal', [6000, 6012, 6013], 1),
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'c_C_in_UC_HEU': ThermalTuple('cucheu', [6000, 6012, 6013], 1),
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'c_C_in_ZrC': ThermalTuple('czrc', [6000, 6012, 6013], 1),
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'c_Ca': ThermalTuple('ca', [20040, 20042, 20043, 20044, 20046, 20048], 1),
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'c_Ca_in_CaH2': ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1),
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'c_Ca_in_CaO2H2': ThermalTuple('cacaoh', [20040, 20042, 20043, 20044, 20046, 20048], 1),
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'c_Cr': ThermalTuple('cr', [24050, 24052, 24053, 24054], 1),
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'c_Cu': ThermalTuple('cu', [29063, 29065], 1),
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'c_D_in_7LiD': ThermalTuple('dlid', [1002], 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_D_in_MgD2': ThermalTuple('dmgd2', [1002], 1),
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'c_F_in_Be2': ThermalTuple('fbef2', [9019], 1),
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'c_F_in_CF2': ThermalTuple('fcf2', [9019], 1),
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'c_F_in_FLiBe': ThermalTuple('fflibe', [9019], 1),
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'c_F_in_HF': ThermalTuple('f_hf', [9019], 1),
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'c_F_in_LiF': ThermalTuple('flif', [9019], 1),
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'c_F_in_MgF2': ThermalTuple('fmgf2', [9019], 1),
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'c_Fe56': ThermalTuple('fe56', [26056], 1),
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'c_Fe_in_Fe_alpha': ThermalTuple('fealph', [26054, 26056, 26057, 26058], 1),
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'c_Fe_in_Fe_gamma': ThermalTuple('fegamm', [26054, 26056, 26057, 26058], 1),
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'c_Ga_in_GaN': ThermalTuple('gagan', [31069, 31071], 1),
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'c_Ga_in_GaSe': ThermalTuple('gagase', [31069, 31071], 1),
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'c_Ge': ThermalTuple('ge', [32070, 32072, 32073, 32074, 32076], 1),
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'c_Ge_in_Ge3Bi4O12': ThermalTuple('gegbo', [32070, 32072, 32073, 32074, 32076], 1),
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'c_Ge_in_GeTe': ThermalTuple('gegete', [32070, 32072, 32073, 32074, 32076], 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_20p': ThermalTuple('grph20', [6000, 6012, 6013], 1),
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'c_Graphite_30p': ThermalTuple('grph30', [6000, 6012, 6013], 1),
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'c_Graphite_distinct': ThermalTuple('grphsd', [6000, 6012, 6013], 1),
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'c_H_in_7LiH': ThermalTuple('hlih', [1001], 1),
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'c_H_in_C5O2H8': ThermalTuple('lucite', [1001], 1),
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'c_H_in_C8H8': ThermalTuple('hc8h8', [1001], 1),
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'c_H_in_C19H16_liquid': ThermalTuple('h19liq', [1001], 1),
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'c_H_in_C19H16_solid': ThermalTuple('h19sol', [1001], 1),
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'c_H_in_C2H6O_liquid': ThermalTuple('hetliq', [1001], 1),
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'c_H_in_C2H6O_solid': ThermalTuple('hetsol', [1001], 1),
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'c_H_in_C6H6_liquid': ThermalTuple('hbzliq', [1001], 1),
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'c_H_in_C6H6_solid': ThermalTuple('hbzsol', [1001], 1),
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'c_H_in_C7H8_liquid': ThermalTuple('htlliq', [1001], 1),
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'c_H_in_C7H8_solid': ThermalTuple('htlsol', [1001], 1),
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'c_H_in_C8H10_liquid': ThermalTuple('hxyliq', [1001], 1),
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'c_H_in_C8H10_solid': ThermalTuple('hxysol', [1001], 1),
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'c_H_in_C9H12_liquid': ThermalTuple('hmsliq', [1001], 1),
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'c_H_in_C9H12_solid': ThermalTuple('hmssol', [1001], 1),
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'c_H_in_CaH2': ThermalTuple('hcah2', [1001], 1),
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'c_H_in_CaO2H2': ThermalTuple('hcaoh', [1001], 1),
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'c_H1_in_CaH2': ThermalTuple('h1cah2', [1001], 1),
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'c_H2_in_CaH2': ThermalTuple('h2cah2', [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_KOH': ThermalTuple('hkoh', [1001], 1),
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'c_H_in_LiH': ThermalTuple('hlih2', [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_MgH2': ThermalTuple('hmgh2', [1001], 1),
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'c_H_in_MgOH2': ThermalTuple('hmgoh', [1001], 1),
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'c_H_in_NaMgH3': ThermalTuple('hnamg', [1001], 1),
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'c_H_in_NaOH': ThermalTuple('hnaoh', [1001], 1),
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'c_H_in_SrH2': ThermalTuple('hsrh2', [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_I_in_NaI': ThermalTuple('inai', [53127], 1),
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'c_K': ThermalTuple('k', [19039, 19040, 19041], 1),
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'c_K_in_KOH': ThermalTuple('kkoh', [19039, 19040, 19041], 1),
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'c_Li_in_FLiBe': ThermalTuple('liflib', [3006, 3007], 1),
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'c_Li_in_7LiD': ThermalTuple('lilid', [3007], 1),
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'c_Li_in_7LiH': ThermalTuple('lilih', [3007], 1),
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'c_Li_in_LiF': ThermalTuple('lilif', [3006, 3007], 1),
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'c_Li_in_LiH': ThermalTuple('lilih2', [3006, 3007], 1),
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'c_Mg24': ThermalTuple('mg24', [12024], 1),
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'c_Mg_in_MgF2': ThermalTuple('mgmgf2', [12024, 12025, 12026], 1),
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'c_Mg_in_MgO': ThermalTuple('mgmgo', [12024, 12025, 12026], 1),
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'c_Mg_in_MgD2': ThermalTuple('mgmgd2', [12024, 12025, 12026], 1),
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'c_Mg_in_MgH2': ThermalTuple('mgmgh2', [12024, 12025, 12026], 1),
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'c_Mg_in_MgOH2': ThermalTuple('mgoh2', [12024, 12025, 12026], 1),
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'c_Mg_in_NaMgH3': ThermalTuple('mgnamg', [12024, 12025, 12026], 1),
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'c_Mo': ThermalTuple('mo', [42092, 42094, 42095, 42096, 42097, 42098, 42100], 1),
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'c_N_in_GaN': ThermalTuple('ngan', [7014, 7015], 1),
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'c_N_in_UN_100p': ThermalTuple('nun100', [7014, 7015], 1),
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'c_N_in_UN_10p': ThermalTuple('nun10', [7014, 7015], 1),
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'c_N_in_UN_5p': ThermalTuple('nun5', [7014, 7015], 1),
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'c_N_in_UN': ThermalTuple('n-un', [7014, 7015], 1),
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'c_N_in_UN_HALEU': ThermalTuple('nunhal', [7014, 7015], 1),
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'c_N_in_UN_HEU': ThermalTuple('nunheu', [7014, 7015], 1),
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'c_Na': ThermalTuple('na', [11023], 1),
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'c_Na_in_NaI': ThermalTuple('nanai', [11023], 1),
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'c_Na_in_NaMgH3': ThermalTuple('nanamg', [11023], 1),
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'c_Na_in_NaOH': ThermalTuple('nanaoh', [11023], 1),
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'c_Nb': ThermalTuple('nb', [41093], 1),
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'c_Ni': ThermalTuple('ni', [28058, 28060, 28061, 28062, 28064], 1),
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'c_O_in_Al2O3': ThermalTuple('osap00', [8016, 8017, 8018], 1),
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'c_O_in_BeO': ThermalTuple('obeo', [8016, 8017, 8018], 1),
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'c_O_in_C5O2H8': ThermalTuple('olucit', [8016, 8017, 8018], 1),
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'c_O_in_C2H6O_liquid': ThermalTuple('oetliq', [8016, 8017, 8018], 1),
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'c_O_in_C2H6O_solid': ThermalTuple('oetsol', [8016, 8017, 8018], 1),
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'c_O_in_CaO2H2': ThermalTuple('ocaoh', [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_MgO': ThermalTuple('omgo', [8016, 8017, 8018], 1),
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'c_O_in_Ge3Bi4O12': ThermalTuple('ogbo', [8016, 8017, 8018], 1),
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'c_O_in_H2O': ThermalTuple('oh2o', [8016, 8017, 8018], 1),
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'c_O_in_KOH': ThermalTuple('okoh', [8016, 8017, 8018], 1),
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'c_O_in_MgOH2': ThermalTuple('omgoh', [8016, 8017, 8018], 1),
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'c_O_in_NaOH': ThermalTuple('onaoh', [8016, 8017, 8018], 1),
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'c_O_in_PuO2': ThermalTuple('opuo2', [8016, 8017, 8018], 1),
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'c_O_in_SiO2_alpha': ThermalTuple('osio2a', [8016, 8017, 8018], 1),
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'c_O_in_UO2_100p': ThermalTuple('ouo200', [8016, 8017, 8018], 1),
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'c_O_in_UO2_10p': ThermalTuple('ouo210', [8016, 8017, 8018], 1),
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'c_O_in_UO2_5p': ThermalTuple('ouo25', [8016, 8017, 8018], 1),
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'c_O_in_UO2': ThermalTuple('ouo2', [8016, 8017, 8018], 1),
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'c_O_in_UO2_HALEU': ThermalTuple('ouo2hl', [8016, 8017, 8018], 1),
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'c_O_in_UO2_HEU': ThermalTuple('ouo2he', [8016, 8017, 8018], 1),
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'c_O_in_Y3Al5O12': ThermalTuple('oyag', [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_Pb': ThermalTuple('pb', [82204, 82206, 82207, 82208], 1),
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'c_Pd': ThermalTuple('pd', [46102, 46104, 46105, 46106, 46108, 46110], 1),
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'c_Pt': ThermalTuple('pt', [78190, 78192, 78194, 78195, 78196, 78198], 1),
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'c_Pu_in_PuO2': ThermalTuple('puo2', [94239, 94240, 94241, 94242, 94243], 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_Si_in_SiO2_alpha': ThermalTuple('si_o2a', [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_S_in_ZnS': ThermalTuple('szns', [16032, 16033, 16034, 16036], 1),
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'c_Se_in_GaSe': ThermalTuple('segase', [34074, 34076, 34077, 34078, 34080, 34082], 1),
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'c_Sn': ThermalTuple('sn', [50112, 50114, 50115, 50116, 50117, 50118, 50119, 50120, 50122, 50124], 1),
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'c_Sr_in_SrH2': ThermalTuple('srsrh2', [38084, 38086, 38087, 38088], 1),
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'c_Te_in_GeTe': ThermalTuple('tegete', [52120, 52122, 52123, 52124, 52125, 52126, 52128, 52130], 1),
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'c_Ti': ThermalTuple('ti', [22046, 22047, 22048, 22049, 22050], 1),
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'c_U_metal_100p': ThermalTuple('u-100p', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_metal_10p': ThermalTuple('u-10p', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_metal_5p': ThermalTuple('u-5p', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_metal': ThermalTuple('umetal', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_metal_HALEU': ThermalTuple('uhaleu', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_metal_HEU': ThermalTuple('u-heu', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC_100p': ThermalTuple('uc-100', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC_10p': ThermalTuple('uc-10', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC_5p': ThermalTuple('uc-5', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC': ThermalTuple('uc-nat', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC_HALEU': ThermalTuple('uc-hal', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UC_HEU': ThermalTuple('uc-heu', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UN_100p': ThermalTuple('un-100', [92233, 92234, 92235, 92236, 92238], 1),
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'c_U_in_UN_10p': ThermalTuple('un-10', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UN_5p': ThermalTuple('un-5', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UN': ThermalTuple('u-un', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UN_HALEU': ThermalTuple('un-hal', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UN_HEU': ThermalTuple('un-heu', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2_100p': ThermalTuple('uo2100', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2_10p': ThermalTuple('uo2-10', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2_5p': ThermalTuple('uo2-5', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2': ThermalTuple('uuo2', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2_HALEU': ThermalTuple('uo2hal', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_U_in_UO2_HEU': ThermalTuple('uo2heu', [92233, 92234, 92235, 92236, 92238], 1),
|
|
'c_V': ThermalTuple('v', [23050, 23051], 1),
|
|
'c_W': ThermalTuple('w', [74180, 74182, 74183, 74184, 74186], 1),
|
|
'c_Y_in_Y3Al5O12': ThermalTuple('yyag', [39089], 1),
|
|
'c_Y_in_YH2': ThermalTuple('yyh2', [39089], 1),
|
|
'c_Zn': ThermalTuple('zn', [30064, 30066, 30067, 30068, 30070], 1),
|
|
'c_Zn_in_ZnS': ThermalTuple('znzns', [30064, 30066, 30067, 30068, 30070], 1),
|
|
'c_Zr': ThermalTuple('zr', [40090, 40091, 40092, 40094, 40096], 1),
|
|
'c_Zr_in_ZrC': ThermalTuple('zrzrc', [40000, 40090, 40091, 40092, 40094, 40096], 1),
|
|
'c_Zr_in_ZrH': ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
|
|
'c_Zr_in_ZrH2': ThermalTuple('zrzrh2', [40000, 40090, 40091, 40092, 40094, 40096], 1),
|
|
'c_Zr_in_ZrHx': ThermalTuple('zrzrhx', [40000, 40090, 40091, 40092, 40094, 40096], 1),
|
|
}
|
|
|
|
|
|
_TEMPLATE_RECONR = """
|
|
reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {npendf}
|
|
'{library} PENDF for {zsymam}'/
|
|
{mat} 2/
|
|
{error}/ err
|
|
'{library}: {zsymam}'/
|
|
'Processed by NJOY'/
|
|
0/
|
|
"""
|
|
|
|
_TEMPLATE_BROADR = """
|
|
broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {npendf} {nbroadr}
|
|
{mat} {num_temp} 0 0 0. /
|
|
{error}/ errthn
|
|
{temps}
|
|
0/
|
|
"""
|
|
|
|
_TEMPLATE_HEATR = """
|
|
heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {nheatr_in} {nheatr} /
|
|
{mat} 4 0 0 0 0 {ed}/
|
|
302 318 402 444 /
|
|
"""
|
|
|
|
_TEMPLATE_HEATR_LOCAL = """
|
|
heatr / %%%%%%%%%%%%%%%%% Add heating kerma (local photons) %%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {nheatr_in} {nheatr_local} /
|
|
{mat} 4 0 0 1 0 {ed}/
|
|
302 318 402 444 /
|
|
"""
|
|
|
|
_TEMPLATE_GASPR = """
|
|
gaspr / %%%%%%%%%%%%%%%%%%%%%%%%% Add gas production %%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {ngaspr_in} {ngaspr} /
|
|
"""
|
|
|
|
_TEMPLATE_PURR = """
|
|
purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {npurr_in} {npurr} /
|
|
{mat} {num_temp} 1 20 64 /
|
|
{temps}
|
|
1.e10
|
|
0/
|
|
"""
|
|
|
|
_TEMPLATE_ACER = """
|
|
acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {nacer_in} 0 {nace} {ndir}
|
|
1 0 1 .{ext} /
|
|
'{library}: {zsymam} at {temperature}'/
|
|
{mat} {temperature}
|
|
1 1 {ismooth}/
|
|
/
|
|
"""
|
|
|
|
_THERMAL_TEMPLATE_THERMR = """
|
|
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%%
|
|
0 {nthermr1_in} {nthermr1}
|
|
0 {mat} {nbin} {num_temp} 1 0 {iform} 1 221 1/
|
|
{temps}
|
|
{error} {energy_max}
|
|
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
|
|
{nthermal_endf} {nthermr2_in} {nthermr2}
|
|
{mat_thermal} {mat} {nbin} {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/
|
|
{temps}
|
|
{error} {energy_max}
|
|
"""
|
|
|
|
_THERMAL_TEMPLATE_ACER = """
|
|
acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%%
|
|
{nendf} {nthermal_acer_in} 0 {nace} {ndir}
|
|
2 0 1 .{ext}/
|
|
'{library}: {zsymam_thermal} processed by NJOY'/
|
|
{mat} {temperature} '{data.name}' {nza} /
|
|
{zaids} /
|
|
222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} {iwt}/
|
|
"""
|
|
|
|
|
|
def run(commands, tapein, tapeout, input_filename=None, stdout=False,
|
|
njoy_exec='njoy'):
|
|
"""Run NJOY with given commands
|
|
|
|
Parameters
|
|
----------
|
|
commands : str
|
|
Input commands for NJOY
|
|
tapein : dict
|
|
Dictionary mapping tape numbers to paths for any input files
|
|
tapeout : dict
|
|
Dictionary mapping tape numbers to paths for any output files
|
|
input_filename : str, optional
|
|
File name to write out NJOY input commands
|
|
stdout : bool, optional
|
|
Whether to display output when running NJOY
|
|
njoy_exec : str, optional
|
|
Path to NJOY executable
|
|
|
|
Raises
|
|
------
|
|
subprocess.CalledProcessError
|
|
If the NJOY process returns with a non-zero status
|
|
|
|
"""
|
|
|
|
if input_filename is not None:
|
|
with open(str(input_filename), 'w') as f:
|
|
f.write(commands)
|
|
|
|
with tempfile.TemporaryDirectory() as tmpdir:
|
|
# Copy evaluations to appropriates 'tapes'
|
|
for tape_num, filename in tapein.items():
|
|
tmpfilename = os.path.join(tmpdir, f'tape{tape_num}')
|
|
shutil.copy(str(filename), tmpfilename)
|
|
|
|
# Start up NJOY process
|
|
njoy = Popen([njoy_exec], cwd=tmpdir, stdin=PIPE, stdout=PIPE,
|
|
stderr=STDOUT, universal_newlines=True)
|
|
|
|
njoy.stdin.write(commands)
|
|
njoy.stdin.flush()
|
|
lines = []
|
|
while True:
|
|
# If process is finished, break loop
|
|
line = njoy.stdout.readline()
|
|
if not line and njoy.poll() is not None:
|
|
break
|
|
|
|
lines.append(line)
|
|
if stdout:
|
|
# If user requested output, print to screen
|
|
print(line, end='')
|
|
|
|
# Check for error
|
|
if njoy.returncode != 0:
|
|
raise CalledProcessError(njoy.returncode, njoy_exec,
|
|
''.join(lines))
|
|
|
|
# Copy output files back to original directory
|
|
for tape_num, filename in tapeout.items():
|
|
tmpfilename = os.path.join(tmpdir, f'tape{tape_num}')
|
|
if os.path.isfile(tmpfilename):
|
|
shutil.move(tmpfilename, str(filename))
|
|
|
|
|
|
def make_pendf(filename, pendf='pendf', **kwargs):
|
|
"""Generate pointwise ENDF file from an ENDF file
|
|
|
|
Parameters
|
|
----------
|
|
filename : str
|
|
Path to ENDF file
|
|
pendf : str, optional
|
|
Path of pointwise ENDF file to write
|
|
**kwargs
|
|
Keyword arguments passed to :func:`openmc.data.njoy.make_ace`. All NJOY
|
|
module arguments other than pendf default to False.
|
|
|
|
Raises
|
|
------
|
|
subprocess.CalledProcessError
|
|
If the NJOY process returns with a non-zero status
|
|
|
|
"""
|
|
for key in ('broadr', 'heatr', 'gaspr', 'purr', 'acer'):
|
|
kwargs.setdefault(key, False)
|
|
make_ace(filename, pendf=pendf, **kwargs)
|
|
|
|
|
|
def make_ace(filename, temperatures=None, acer=True, xsdir=None,
|
|
output_dir=None, pendf=False, error=0.001, broadr=True,
|
|
heatr=True, gaspr=True, purr=True, evaluation=None,
|
|
smoothing=True, displacement_energy=None, **kwargs):
|
|
"""Generate incident neutron ACE file from an ENDF file
|
|
|
|
File names can be passed to
|
|
``[acer, xsdir, pendf, broadr, heatr, gaspr, purr]``
|
|
to specify the exact output for the given module.
|
|
Otherwise, the files will be writen to the current directory
|
|
or directory specified by ``output_dir``. Default file
|
|
names mirror the variable names, e.g. ``heatr`` output
|
|
will be written to a file named ``heatr`` unless otherwise
|
|
specified.
|
|
|
|
Parameters
|
|
----------
|
|
filename : str
|
|
Path to ENDF file
|
|
temperatures : iterable of float, optional
|
|
Temperatures in Kelvin to produce ACE files at. If omitted, data is
|
|
produced at room temperature (293.6 K).
|
|
acer : bool or str, optional
|
|
Flag indicating if acer should be run. If a string is give, write the
|
|
resulting ``ace`` file to this location. Path of ACE file to write.
|
|
Defaults to ``"ace"``
|
|
xsdir : str, optional
|
|
Path of xsdir file to write. Defaults to ``"xsdir"`` in the same
|
|
directory as ``acer``
|
|
output_dir : str, optional
|
|
Directory to write output for requested modules. If not provided
|
|
and at least one of ``[pendf, broadr, heatr, gaspr, purr, acer]``
|
|
is ``True``, then write output files to current directory. If given,
|
|
must be a path to a directory.
|
|
pendf : str, optional
|
|
Path of pendf file to write. If omitted, the pendf file is not saved.
|
|
error : float, optional
|
|
Fractional error tolerance for NJOY processing
|
|
broadr : bool or str, optional
|
|
Indicating whether to Doppler broaden XS when running NJOY. If string,
|
|
write the output tape to this file.
|
|
heatr : bool or str, optional
|
|
Indicating whether to add heating kerma when running NJOY. If string,
|
|
write the output tape to this file.
|
|
gaspr : bool or str, optional
|
|
Indicating whether to add gas production data when running NJOY.
|
|
If string, write the output tape to this file.
|
|
purr : bool or str, optional
|
|
Indicating whether to add probability table when running NJOY.
|
|
If string, write the output tape to this file.
|
|
evaluation : openmc.data.endf.Evaluation, optional
|
|
If the ENDF file contains multiple material evaluations, this argument
|
|
indicates which evaluation should be used.
|
|
smoothing : bool, optional
|
|
If the smoothing option (ACER card 6) is on (True) or off (False).
|
|
displacement_energy : float, optional
|
|
Threshold displacement energy in [eV]. Used in HEATR to calculate
|
|
damage-energy cross section. When None, use NJOY defaults.
|
|
**kwargs
|
|
Keyword arguments passed to :func:`openmc.data.njoy.run`
|
|
|
|
Raises
|
|
------
|
|
subprocess.CalledProcessError
|
|
If the NJOY process returns with a non-zero status
|
|
IOError
|
|
If ``output_dir`` does not point to a directory
|
|
|
|
"""
|
|
if output_dir is None:
|
|
output_dir = Path()
|
|
else:
|
|
output_dir = Path(output_dir)
|
|
if not output_dir.is_dir():
|
|
raise IOError(f"{output_dir} is not a directory")
|
|
|
|
ev = evaluation if evaluation is not None else endf.Evaluation(filename)
|
|
mat = ev.material
|
|
zsymam = ev.target['zsymam']
|
|
|
|
# Determine name of library
|
|
library = '{}-{}.{}'.format(*ev.info['library'])
|
|
|
|
if temperatures is None:
|
|
temperatures = [293.6]
|
|
num_temp = len(temperatures)
|
|
temps = ' '.join(str(i) for i in temperatures)
|
|
|
|
# Create njoy commands by modules
|
|
commands = ""
|
|
|
|
nendf, npendf = 20, 21
|
|
tapein = {nendf: filename}
|
|
tapeout = {}
|
|
if pendf:
|
|
tapeout[npendf] = (output_dir / "pendf") if pendf is True else pendf
|
|
|
|
# reconr
|
|
commands += _TEMPLATE_RECONR
|
|
nlast = npendf
|
|
|
|
# broadr
|
|
if broadr:
|
|
nbroadr = nlast + 1
|
|
tapeout[nbroadr] = (output_dir / "broadr") if broadr is True else broadr
|
|
commands += _TEMPLATE_BROADR
|
|
nlast = nbroadr
|
|
|
|
# heatr
|
|
if heatr:
|
|
ed = displacement_energy if displacement_energy is not None else 0
|
|
nheatr_in = nlast
|
|
nheatr_local = nheatr_in + 1
|
|
tapeout[nheatr_local] = (output_dir / "heatr_local") if heatr is True \
|
|
else heatr + '_local'
|
|
commands += _TEMPLATE_HEATR_LOCAL
|
|
nheatr = nheatr_local + 1
|
|
tapeout[nheatr] = (output_dir / "heatr") if heatr is True else heatr
|
|
commands += _TEMPLATE_HEATR
|
|
nlast = nheatr
|
|
|
|
# gaspr
|
|
if gaspr:
|
|
ngaspr_in = nlast
|
|
ngaspr = ngaspr_in + 1
|
|
tapeout[ngaspr] = (output_dir / "gaspr") if gaspr is True else gaspr
|
|
commands += _TEMPLATE_GASPR
|
|
nlast = ngaspr
|
|
|
|
# purr
|
|
if purr:
|
|
npurr_in = nlast
|
|
npurr = npurr_in + 1
|
|
tapeout[npurr] = (output_dir / "purr") if purr is True else purr
|
|
commands += _TEMPLATE_PURR
|
|
nlast = npurr
|
|
|
|
commands = commands.format(**locals())
|
|
|
|
# acer
|
|
if acer:
|
|
ismooth = int(smoothing)
|
|
nacer_in = nlast
|
|
for i, temperature in enumerate(temperatures):
|
|
# Extend input with an ACER run for each temperature
|
|
nace = nacer_in + 1 + 2*i
|
|
ndir = nace + 1
|
|
ext = f'{i + 1:02}'
|
|
commands += _TEMPLATE_ACER.format(**locals())
|
|
|
|
# Indicate tapes to save for each ACER run
|
|
tapeout[nace] = output_dir / f"ace_{temperature:.1f}"
|
|
tapeout[ndir] = output_dir / f"xsdir_{temperature:.1f}"
|
|
commands += 'stop\n'
|
|
run(commands, tapein, tapeout, **kwargs)
|
|
|
|
if acer:
|
|
ace = (output_dir / "ace") if acer is True else Path(acer)
|
|
xsdir = (ace.parent / "xsdir") if xsdir is None else xsdir
|
|
with ace.open('w') as ace_file, xsdir.open('w') as xsdir_file:
|
|
for temperature in temperatures:
|
|
# Get contents of ACE file
|
|
text = (output_dir / f"ace_{temperature:.1f}").read_text()
|
|
|
|
# If the target is metastable, make sure that ZAID in the ACE
|
|
# file reflects this by adding 400
|
|
if ev.target['isomeric_state'] > 0:
|
|
mass_first_digit = int(text[3])
|
|
if mass_first_digit <= 2:
|
|
text = text[:3] + str(mass_first_digit + 4) + text[4:]
|
|
|
|
# Concatenate into destination ACE file
|
|
ace_file.write(text)
|
|
|
|
# Concatenate into destination xsdir file
|
|
xsdir_in = output_dir / f"xsdir_{temperature:.1f}"
|
|
xsdir_file.write(xsdir_in.read_text())
|
|
|
|
# Remove ACE/xsdir files for each temperature
|
|
for temperature in temperatures:
|
|
(output_dir / f"ace_{temperature:.1f}").unlink()
|
|
(output_dir / f"xsdir_{temperature:.1f}").unlink()
|
|
|
|
|
|
def make_ace_thermal(filename, filename_thermal, temperatures=None,
|
|
ace=None, xsdir=None, output_dir=None, error=0.001,
|
|
iwt=2, evaluation=None, evaluation_thermal=None,
|
|
table_name=None, zaids=None, nmix=None, nbin=16, **kwargs):
|
|
"""Generate thermal scattering ACE file from ENDF files
|
|
|
|
Parameters
|
|
----------
|
|
filename : str
|
|
Path to ENDF neutron sublibrary file
|
|
filename_thermal : str
|
|
Path to ENDF thermal scattering sublibrary file
|
|
temperatures : iterable of float, optional
|
|
Temperatures in Kelvin to produce data at. If omitted, data is produced
|
|
at all temperatures given in the ENDF thermal scattering sublibrary.
|
|
ace : str, optional
|
|
Path of ACE file to write. Default to ``"ace"``.
|
|
xsdir : str, optional
|
|
Path of xsdir file to write. Defaults to ``"xsdir"`` in the same
|
|
directory as ``ace``
|
|
output_dir : str, optional
|
|
Directory to write ace and xsdir files. If not provided, then write
|
|
output files to current directory. If given, must be a path to a
|
|
directory.
|
|
error : float, optional
|
|
Fractional error tolerance for NJOY processing
|
|
iwt : int
|
|
`iwt` parameter used in NJOY/ACER card 9
|
|
evaluation : openmc.data.endf.Evaluation, optional
|
|
If the ENDF neutron sublibrary file contains multiple material
|
|
evaluations, this argument indicates which evaluation to use.
|
|
evaluation_thermal : openmc.data.endf.Evaluation, optional
|
|
If the ENDF thermal scattering sublibrary file contains multiple
|
|
material evaluations, this argument indicates which evaluation to use.
|
|
table_name : str, optional
|
|
Name to assign to ACE table
|
|
zaids : list of int, optional
|
|
ZAIDs that the thermal scattering data applies to
|
|
nmix : int, optional
|
|
Number of atom types in mixed moderator
|
|
nbin : int, optional
|
|
Number of equi-probable angles
|
|
**kwargs
|
|
Keyword arguments passed to :func:`openmc.data.njoy.run`
|
|
|
|
Raises
|
|
------
|
|
subprocess.CalledProcessError
|
|
If the NJOY process returns with a non-zero status
|
|
|
|
"""
|
|
if output_dir is None:
|
|
output_dir = Path()
|
|
else:
|
|
output_dir = Path(output_dir)
|
|
if not output_dir.is_dir():
|
|
raise IOError(f"{output_dir} is not a directory")
|
|
|
|
ev = evaluation if evaluation is not None else endf.Evaluation(filename)
|
|
mat = ev.material
|
|
zsymam = ev.target['zsymam']
|
|
|
|
ev_thermal = (evaluation_thermal if evaluation_thermal is not None
|
|
else endf.Evaluation(filename_thermal))
|
|
mat_thermal = ev_thermal.material
|
|
zsymam_thermal = ev_thermal.target['zsymam'].strip()
|
|
|
|
# Determine name, isotopes, and number of atom types
|
|
if table_name and zaids and nmix:
|
|
data = ThermalTuple(table_name, zaids, nmix)
|
|
else:
|
|
with warnings.catch_warnings(record=True) as w:
|
|
proper_name = openmc.data.get_thermal_name(zsymam_thermal)
|
|
if w or proper_name not in _THERMAL_DATA:
|
|
raise RuntimeError(
|
|
f"Thermal scattering material {zsymam_thermal} not "
|
|
"recognized. Please contact OpenMC developers at "
|
|
"https://openmc.discourse.group.")
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data = _THERMAL_DATA[proper_name]
|
|
|
|
zaids = ' '.join(str(zaid) for zaid in data.zaids)
|
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nza = len(data.zaids)
|
|
|
|
# Determine name of library
|
|
library = '{}-{}.{}'.format(*ev_thermal.info['library'])
|
|
|
|
# Determine if thermal elastic is present
|
|
if (7, 2) in ev_thermal.section:
|
|
elastic = 1
|
|
mt_elastic = 223
|
|
|
|
# Determine whether elastic is incoherent (0) or coherent (1)
|
|
file_obj = StringIO(ev_thermal.section[7, 2])
|
|
elastic_type = endf.get_head_record(file_obj)[2] - 1
|
|
else:
|
|
elastic = 0
|
|
mt_elastic = 0
|
|
elastic_type = 0
|
|
|
|
# Determine number of principal atoms
|
|
file_obj = StringIO(ev_thermal.section[7, 4])
|
|
items = endf.get_head_record(file_obj)
|
|
items, values = endf.get_list_record(file_obj)
|
|
energy_max = values[3]
|
|
natom = int(values[5])
|
|
|
|
# Note that the 'iform' parameter is omitted in NJOY 99. We assume that the
|
|
# user is using NJOY 2012 or later.
|
|
iform = 0
|
|
inelastic = 2
|
|
|
|
# Determine temperatures from MF=7, MT=4 if none were specified
|
|
if temperatures is None:
|
|
file_obj = StringIO(ev_thermal.section[7, 4])
|
|
endf.get_head_record(file_obj)
|
|
endf.get_list_record(file_obj)
|
|
endf.get_tab2_record(file_obj)
|
|
params = endf.get_tab1_record(file_obj)[0]
|
|
temperatures = [params[0]]
|
|
for i in range(params[2]):
|
|
temperatures.append(endf.get_list_record(file_obj)[0][0])
|
|
|
|
num_temp = len(temperatures)
|
|
temps = ' '.join(str(i) for i in temperatures)
|
|
|
|
# Create njoy commands by modules
|
|
commands = ""
|
|
|
|
nendf, nthermal_endf, npendf = 20, 21, 22
|
|
tapein = {nendf: filename, nthermal_endf: filename_thermal}
|
|
tapeout = {}
|
|
|
|
# reconr
|
|
commands += _TEMPLATE_RECONR
|
|
nlast = npendf
|
|
|
|
# broadr
|
|
nbroadr = nlast + 1
|
|
commands += _TEMPLATE_BROADR
|
|
nlast = nbroadr
|
|
|
|
# thermr
|
|
nthermr1_in = nlast
|
|
nthermr1 = nthermr1_in + 1
|
|
nthermr2_in = nthermr1
|
|
nthermr2 = nthermr2_in + 1
|
|
commands += _THERMAL_TEMPLATE_THERMR
|
|
nlast = nthermr2
|
|
|
|
commands = commands.format(**locals())
|
|
|
|
# acer
|
|
nthermal_acer_in = nlast
|
|
for i, temperature in enumerate(temperatures):
|
|
# Extend input with an ACER run for each temperature
|
|
nace = nthermal_acer_in + 1 + 2*i
|
|
ndir = nace + 1
|
|
ext = f'{i + 1:02}'
|
|
commands += _THERMAL_TEMPLATE_ACER.format(**locals())
|
|
|
|
# Indicate tapes to save for each ACER run
|
|
tapeout[nace] = output_dir / f"ace_{temperature:.1f}"
|
|
tapeout[ndir] = output_dir / f"xsdir_{temperature:.1f}"
|
|
commands += 'stop\n'
|
|
run(commands, tapein, tapeout, **kwargs)
|
|
|
|
ace = (output_dir / "ace") if ace is None else Path(ace)
|
|
xsdir = (ace.parent / "xsdir") if xsdir is None else Path(xsdir)
|
|
with ace.open('w') as ace_file, xsdir.open('w') as xsdir_file:
|
|
# Concatenate ACE and xsdir files together
|
|
for temperature in temperatures:
|
|
ace_in = output_dir / f"ace_{temperature:.1f}"
|
|
ace_file.write(ace_in.read_text())
|
|
|
|
xsdir_in = output_dir / f"xsdir_{temperature:.1f}"
|
|
xsdir_file.write(xsdir_in.read_text())
|
|
|
|
# Remove ACE/xsdir files for each temperature
|
|
for temperature in temperatures:
|
|
(output_dir / f"ace_{temperature:.1f}").unlink()
|
|
(output_dir / f"xsdir_{temperature:.1f}").unlink()
|