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Merge pull request #1322 from drewejohnson/heating-less-fission
Process non-fission heating from njoy
This commit is contained in:
Paul Romano
GitHub
commit
f9f5187c04
5 changed files with 130 additions and 39 deletions
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@ -1,11 +1,9 @@
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import sys
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from collections import OrderedDict
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from collections.abc import Iterable, Mapping, MutableMapping
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from collections.abc import Mapping, MutableMapping
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from io import StringIO
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from math import log10
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from numbers import Integral, Real
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import os
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import shutil
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import tempfile
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from warnings import warn
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@ -15,7 +13,8 @@ import h5py
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from . import HDF5_VERSION, HDF5_VERSION_MAJOR
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from .ace import Library, Table, get_table, get_metadata
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from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV
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from .endf import Evaluation, SUM_RULES, get_head_record, get_tab1_record
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from .endf import (
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Evaluation, SUM_RULES, get_head_record, get_tab1_record, get_evaluations)
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from .fission_energy import FissionEnergyRelease
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from .function import Tabulated1D, Sum, ResonancesWithBackground
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from .grid import linearize, thin
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@ -453,7 +452,7 @@ class IncidentNeutron(EqualityMixin):
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if rx.redundant:
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photon_rx = any(p.particle == 'photon' for p in rx.products)
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keep_mts = (4, 16, 103, 104, 105, 106, 107,
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203, 204, 205, 206, 207, 301, 444)
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203, 204, 205, 206, 207, 301, 318, 444)
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if not (photon_rx or rx.mt in keep_mts):
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continue
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@ -554,6 +553,20 @@ class IncidentNeutron(EqualityMixin):
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fer_group = group['fission_energy_release']
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data.fission_energy = FissionEnergyRelease.from_hdf5(fer_group)
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# Rebuild non-fission heating
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total_heating = data.reactions.get(301)
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fission_heating = data.reactions.get(318)
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if total_heating is not None and fission_heating is not None:
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non_fission_heating = Reaction(999)
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non_fission_heating.redundant = True
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for strT, total in total_heating.xs.items():
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fission = fission_heating.xs.get(strT)
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if fission is None:
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continue
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non_fission_heating.xs[strT] = Tabulated1D(
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total.x, total.y - fission(total.x))
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data.reactions[999] = non_fission_heating
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return data
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@classmethod
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@ -801,14 +814,14 @@ class IncidentNeutron(EqualityMixin):
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"""
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with tempfile.TemporaryDirectory() as tmpdir:
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# Run NJOY to create an ACE library
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kwargs.setdefault('ace', os.path.join(tmpdir, 'ace'))
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kwargs.setdefault('xsdir', os.path.join(tmpdir, 'xsdir'))
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kwargs.setdefault('pendf', os.path.join(tmpdir, 'pendf'))
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kwargs.setdefault("output_dir", tmpdir)
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for key in ("acer", "pendf", "heatr", "broadr", "gaspr", "purr"):
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kwargs.setdefault(key, os.path.join(kwargs["output_dir"], key))
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kwargs['evaluation'] = evaluation
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make_ace(filename, temperatures, **kwargs)
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# Create instance from ACE tables within library
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lib = Library(kwargs['ace'])
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lib = Library(kwargs['acer'])
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data = cls.from_ace(lib.tables[0])
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for table in lib.tables[1:]:
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data.add_temperature_from_ace(table)
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@ -817,6 +830,29 @@ class IncidentNeutron(EqualityMixin):
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ev = evaluation if evaluation is not None else Evaluation(filename)
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if (1, 458) in ev.section:
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data.fission_energy = FissionEnergyRelease.from_endf(ev, data)
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# Add 318 fission heating data from heatr
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non_fission_heating = Reaction(999)
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non_fission_heating.redundant = True
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fission_heating = Reaction(318)
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heatr_evals = get_evaluations(kwargs["heatr"])
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for heatr in heatr_evals:
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temp = "{}K".format(round(heatr.target["temperature"]))
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f318 = StringIO(heatr.section[3, 318])
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get_head_record(f318)
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_params, fission_kerma = get_tab1_record(f318)
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fission_heating.xs[temp] = fission_kerma
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total_heating_xs = data.reactions[301].xs.get(temp)
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if total_heating_xs is None:
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continue
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non_fission_heating.xs[temp] = Tabulated1D(
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fission_kerma.x,
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total_heating_xs(fission_kerma.x) - fission_kerma.y,
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breakpoints=fission_kerma.breakpoints,
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interpolation=fission_kerma.interpolation)
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data.reactions[318] = fission_heating
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data.reactions[999] = non_fission_heating
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# Add 0K elastic scattering cross section
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if '0K' not in data.energy:
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@ -1,11 +1,10 @@
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import argparse
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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 sys
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import tempfile
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from pathlib import Path
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from . import endf
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@ -215,11 +214,21 @@ def make_pendf(filename, pendf='pendf', error=0.001, stdout=False):
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heatr=False, purr=False, acer=False, stdout=stdout)
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def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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error=0.001, broadr=True, heatr=True, gaspr=True, purr=True,
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acer=True, evaluation=None, **kwargs):
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def make_ace(filename, temperatures=None, acer=True, xsdir=None,
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output_dir=None, pendf=False, error=0.001, broadr=True,
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heatr=True, gaspr=True, purr=True, evaluation=None,
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**kwargs):
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"""Generate incident neutron ACE file from an ENDF file
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File names can be passed to
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``[acer, xsdir, pendf, broadr, heatr, gaspr, purr]``
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to specify the exact output for the given module.
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Otherwise, the files will be writen to the current directory
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or directory specified by ``output_dir``. Default file
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names mirror the variable names, e.g. ``heatr`` output
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will be written to a file named ``heatr`` unless otherwise
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specified.
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Parameters
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----------
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filename : str
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@ -227,24 +236,34 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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temperatures : iterable of float, optional
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Temperatures in Kelvin to produce ACE files at. If omitted, data is
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produced at room temperature (293.6 K).
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ace : str, optional
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Path of ACE file to write
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acer : bool or str, optional
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Flag indicating if acer should be run. If a string is give, write the
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resulting ``ace`` file to this location. Path of ACE file to write.
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Defaults to ``"ace"``
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xsdir : str, optional
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Path of xsdir file to write
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Path of xsdir file to write. Defaults to ``"xsdir"`` in the same
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directory as ``acer``
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output_dir : str, optional
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Directory to write output for requested modules. If not provided
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and at least one of ``[pendf, broadr, heatr, gaspr, purr, acer]``
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is ``True``, then write output files to current directory. If given,
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must be a path to a directory.
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pendf : str, optional
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Path of pendf file to write. If omitted, the pendf file is not saved.
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error : float, optional
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Fractional error tolerance for NJOY processing
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broadr : bool, optional
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Indicating whether to Doppler broaden XS when running NJOY
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heatr : bool, optional
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Indicating whether to add heating kerma when running NJOY
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gaspr : bool, optional
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Indicating whether to add gas production data when running NJOY
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purr : bool, optional
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Indicating whether to add probability table when running NJOY
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acer : bool, optional
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Indicating whether to generate ACE file when running NJOY
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broadr : bool or str, optional
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Indicating whether to Doppler broaden XS when running NJOY. If string,
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write the output tape to this file.
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heatr : bool or str, optional
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Indicating whether to add heating kerma when running NJOY. If string,
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write the output tape to this file.
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gaspr : bool or str, optional
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Indicating whether to add gas production data when running NJOY.
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If string, write the output tape to this file.
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purr : bool or str, optional
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Indicating whether to add probability table when running NJOY.
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If string, write the output tape to this file.
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evaluation : openmc.data.endf.Evaluation, optional
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If the ENDF file contains multiple material evaluations, this argument
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indicates which evaluation should be used.
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@ -255,8 +274,17 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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------
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subprocess.CalledProcessError
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If the NJOY process returns with a non-zero status
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IOError
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If ``output_dir`` does not point to a directory
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"""
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if output_dir is None:
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output_dir = Path()
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else:
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output_dir = Path(output_dir)
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if not output_dir.is_dir():
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raise IOError("{} is not a directory".format(output_dir))
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ev = evaluation if evaluation is not None else endf.Evaluation(filename)
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mat = ev.material
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zsymam = ev.target['zsymam']
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@ -275,8 +303,8 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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nendf, npendf = 20, 21
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tapein = {nendf: filename}
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tapeout = {}
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if pendf is not None:
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tapeout[npendf] = pendf
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if pendf:
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tapeout[npendf] = (output_dir / "pendf") if pendf is True else pendf
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# reconr
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commands += _TEMPLATE_RECONR
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@ -285,6 +313,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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# broadr
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if broadr:
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nbroadr = nlast + 1
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tapeout[nbroadr] = (output_dir / "broadr") if broadr is True else broadr
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commands += _TEMPLATE_BROADR
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nlast = nbroadr
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@ -292,6 +321,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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if heatr:
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nheatr_in = nlast
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nheatr = nheatr_in + 1
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tapeout[nheatr] = (output_dir / "heatr") if heatr is True else heatr
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commands += _TEMPLATE_HEATR
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nlast = nheatr
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@ -299,6 +329,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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if gaspr:
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ngaspr_in = nlast
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ngaspr = ngaspr_in + 1
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tapeout[ngaspr] = (output_dir / "gaspr") if gaspr is True else gaspr
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commands += _TEMPLATE_GASPR
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nlast = ngaspr
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@ -306,6 +337,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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if purr:
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npurr_in = nlast
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npurr = npurr_in + 1
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tapeout[npurr] = (output_dir / "purr") if purr is True else purr
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commands += _TEMPLATE_PURR
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nlast = npurr
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@ -323,19 +355,21 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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commands += _TEMPLATE_ACER.format(**locals())
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# Indicate tapes to save for each ACER run
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tapeout[nace] = fname.format(ace, temperature)
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tapeout[ndir] = fname.format(xsdir, temperature)
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tapeout[nace] = fname.format("ace", temperature)
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tapeout[ndir] = fname.format("xsdir", temperature)
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commands += 'stop\n'
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run(commands, tapein, tapeout, **kwargs)
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if acer:
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with open(ace, 'w') as ace_file, open(xsdir, 'w') as xsdir_file:
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ace = (output_dir / "ace") if acer is True else Path(acer)
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xsdir = (ace.parent / "xsdir") if xsdir is None else xsdir
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with ace.open('w') as ace_file, xsdir.open('w') as xsdir_file:
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for temperature in temperatures:
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# Get contents of ACE file
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text = open(fname.format(ace, temperature), 'r').read()
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text = open(fname.format("ace", temperature), 'r').read()
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# If the target is metastable, make sure that ZAID in the ACE file reflects
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# this by adding 400
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# If the target is metastable, make sure that ZAID in the ACE
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# file reflects this by adding 400
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if ev.target['isomeric_state'] > 0:
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mass_first_digit = int(text[3])
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if mass_first_digit <= 2:
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@ -345,13 +379,13 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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ace_file.write(text)
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# Concatenate into destination xsdir file
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text = open(fname.format(xsdir, temperature), 'r').read()
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text = open(fname.format("xsdir", temperature), 'r').read()
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xsdir_file.write(text)
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# Remove ACE/xsdir files for each temperature
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for temperature in temperatures:
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os.remove(fname.format(ace, temperature))
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os.remove(fname.format(xsdir, temperature))
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os.remove(fname.format("ace", temperature))
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os.remove(fname.format("xsdir", temperature))
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def make_ace_thermal(filename, filename_thermal, temperatures=None,
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@ -54,6 +54,7 @@ REACTION_NAME = {1: '(n,total)', 2: '(n,elastic)', 4: '(n,level)',
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198: '(n,n3p)', 199: '(n,3n2pa)', 200: '(n,5n2p)', 203: '(n,Xp)',
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204: '(n,Xd)', 205: '(n,Xt)', 206: '(n,X3He)', 207: '(n,Xa)',
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301: 'heating', 444: 'damage-energy',
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318: "fission-heating", 999: "non-fission-heating",
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649: '(n,pc)', 699: '(n,dc)', 749: '(n,tc)', 799: '(n,3Hec)',
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849: '(n,ac)', 891: '(n,2nc)'}
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REACTION_NAME.update({i: '(n,n{})'.format(i - 50) for i in range(50, 91)})
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@ -231,6 +231,10 @@ std::string reaction_name(int mt)
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return "(n,Xa)";
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} else if (mt == 301) {
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return "heating";
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} else if (mt == 318) {
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return "fission-heating";
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} else if (mt == 999) {
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return "non-fission-heating";
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} else if (mt == 444) {
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return "damage-energy";
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} else if (mt == COHERENT) {
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@ -205,6 +205,22 @@ def test_derived_products(am244):
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assert total_neutron.yield_(6e6) == pytest.approx(4.2558)
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def test_heating(run_in_tmpdir, am244):
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assert 318 in am244.reactions
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assert 999 in am244.reactions
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# compare values in 999 reaction
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total_heating = am244.reactions[301].xs["294K"]
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fission_heating = am244.reactions[318].xs["294K"]
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expected_y = total_heating.y - fission_heating(total_heating.x)
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assert am244.reactions[999].xs["294K"].y == pytest.approx(expected_y)
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am244.export_to_hdf5("am244.h5")
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read_in = openmc.data.IncidentNeutron.from_hdf5("am244.h5")
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assert 318 in read_in.reactions
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assert 999 in read_in.reactions
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assert read_in.reactions[999].xs["294K"].y == pytest.approx(expected_y)
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def test_urr(pu239):
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for T, ptable in pu239.urr.items():
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assert T.endswith('K')
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@ -465,7 +481,7 @@ def test_ace_convert(run_in_tmpdir):
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filename = os.path.join(_ENDF_DATA, 'neutrons', 'n-001_H_001.endf')
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ace_ascii = 'ace_ascii'
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ace_binary = 'ace_binary'
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openmc.data.njoy.make_ace(filename, ace=ace_ascii)
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openmc.data.njoy.make_ace(filename, acer=ace_ascii)
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# Convert to binary
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openmc.data.ace.ascii_to_binary(ace_ascii, ace_binary)
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