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https://github.com/openmc-dev/openmc.git
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Add initial version of IncidentNeutron.from_njoy
This commit is contained in:
Paul Romano
parent
cf18bbd8f8
commit
d01f9d5576
2 changed files with 218 additions and 91 deletions
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@ -1,9 +1,13 @@
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from __future__ import division, unicode_literals
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import sys
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from collections import OrderedDict, Iterable, Mapping, MutableMapping
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from io import StringIO
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from itertools import chain
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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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from six import string_types
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@ -11,12 +15,13 @@ import numpy as np
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import h5py
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from . import HDF5_VERSION, HDF5_VERSION_MAJOR
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from .ace import Table, get_table
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from .ace import Library, Table, get_table
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from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV
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from .endf import Evaluation, SUM_RULES
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from .endf import Evaluation, SUM_RULES, get_head_record, get_tab1_record
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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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from .njoy import make_ace
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from .product import Product
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from .reaction import Reaction, _get_photon_products_ace
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from . import resonance as res
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@ -817,3 +822,55 @@ class IncidentNeutron(EqualityMixin):
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data._evaluation = ev
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return data
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@classmethod
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def from_njoy(cls, filename, temperatures=None, **kwargs):
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"""Generate incident neutron data by running NJOY.
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Parameters
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----------
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filename : str
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Path to ENDF evaluation
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temperatures : iterable of float
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Temperatures in Kelvin to produce data at. If omitted, data is produced at room temperature (293.6 K)
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**kwargs
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Keyword arguments passed to :func:`openmc.data.njoy.make_ace`
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Returns
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-------
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data : openmc.data.IncidentNeutron
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Incident neutron continuous-energy data
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"""
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# Create temporary directory -- it would be preferable to use
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# TemporaryDirectory(), but it is only available in Python 3.2
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tmpdir = tempfile.mkdtemp()
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try:
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# Run NJOY to create an ACE library
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ace_file = os.path.join(tmpdir, 'ace')
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xsdir_file = os.path.join(tmpdir, 'xsdir')
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make_ace(filename, temperatures, ace_file, xsdir_file, **kwargs)
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# Create instance from ACE tables within library
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lib = Library(ace_file)
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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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# Add fission energy release data
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ev = Evaluation(filename)
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if ev.target['fissionable']:
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data.fission_energy = FissionEnergyRelease.from_endf(ev)
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# Add 0K elastic scattering cross section
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pendf = Evaluation('pendf')
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file_obj = StringIO(pendf.section[3, 2])
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get_head_record(file_obj)
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params, xs = get_tab1_record(file_obj)
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data.energy['0K'] = xs.x
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data[2].xs['0K'] = xs
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finally:
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# Get rid of temporary files
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shutil.rmtree(tmpdir)
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return data
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@ -5,11 +5,11 @@ 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 run, PIPE, STDOUT
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from subprocess import Popen, PIPE, STDOUT
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import sys
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import tempfile
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import openmc.data
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from .endf import Evaluation
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_NJOY_2012 = False
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@ -60,7 +60,7 @@ reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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{mat} 2/
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0.001 0.0 0.003/ err tempr errmax
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'{library}: {zsymam}'/
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'Processed by NJOY2012.50'/
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'Processed by NJOY'/
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0/
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stop
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"""
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@ -72,13 +72,13 @@ reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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{mat} 2/
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0.001 0.0 0.003/ err tempr errmax
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'{library}: {zsymam}'/
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'Processed by NJOY2012.50'/
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'Processed by NJOY'/
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0/
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broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 21 22
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{mat} 1 0 0 0. /
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{mat} {num_temp} 0 0 0. /
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0.001 -1.0e6 0.003 /
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293.6
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{temps}
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0/
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heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 22 23 /
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@ -86,18 +86,19 @@ heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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{heatr_partials} /
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purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
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20 23 24
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{mat} 1 5 20 64 /
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293.6
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{mat} {num_temp} 5 20 64 /
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{temps}
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1.e10 1.e4 1.e3 1.e2 1.e1
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0/
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acer / %%%%%%%%%%%%%%%%%%%%%%%%%%%%% Make ACE file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 24 0 25 26
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1 0 1 .01 /
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'{library}: {zsymam} processed by NJOY2012.50'/
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{mat} 293.6
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"""
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_ACE_TEMPLATE_ACER = """acer / %%%%%%%%%%%%%%%%%%%%%%%%%%%%% Make ACE file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 24 0 {nace} {ndir}
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1 0 1 .{ext} /
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'{library}: {zsymam} at {temperature}'/
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{mat} {temperature}
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1 1/
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/
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stop
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"""
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_ACE_THERMAL_TEMPLATE = """
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@ -107,7 +108,7 @@ reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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{mat} 2/
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0.001 0. 0.001/ err tempr errmax
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'{library}: PENDF for {zsymam}'/
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'Processed by NJOY2012.50'/
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'Processed by NJOY'/
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0/
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broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 22 23
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@ -128,102 +129,179 @@ thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
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acer / %%%%%%%%%%%%%%%%%%%%%%%%%%%%% Make ACE file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 27 0 28 29
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2 0 1 .01/
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'{library}: {zsymam_thermal} processed by NJOY2012.50'/
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'{library}: {zsymam_thermal} processed by NJOY'/
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{mat} {temperature} '{data.name}' /
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{zaids} /
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222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} 2/
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stop
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"""
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def make_pendf(filename, output=None):
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ev = openmc.data.endf.Evaluation(filename)
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def run(commands, tapein, tapeout, stdout=False, njoy_exec='njoy'):
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# Create temporary directory -- it would be preferable to use
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# TemporaryDirectory(), but it is only available in Python 3.2
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tmpdir = tempfile.mkdtemp()
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try:
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# Copy evaluations to appropriates 'tapes'
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for tape_num, filename in tapein.items():
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tmpfilename = os.path.join(tmpdir, 'tape{}'.format(tape_num))
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shutil.copy(filename, tmpfilename)
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# Start up NJOY process
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njoy = Popen([njoy_exec], cwd=tmpdir, stdin=PIPE, stdout=PIPE,
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stderr=STDOUT, universal_newlines=True)
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njoy.stdin.write(commands)
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njoy.stdin.flush()
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while True:
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# If process is finished, break loop
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line = njoy.stdout.readline()
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if not line and njoy.poll() is not None:
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break
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if stdout:
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# If user requested output, print to screen
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print(line, end='')
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# Copy output files back to original directory
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for tape_num, filename in tapeout.items():
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tmpfilename = os.path.join(tmpdir, 'tape{}'.format(tape_num))
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if os.path.isfile(tmpfilename):
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shutil.move(tmpfilename, filename)
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finally:
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shutil.rmtree(tmpdir)
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return njoy.returncode
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def make_pendf(filename, pendf='pendf', stdout=False):
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"""Generate ACE file from an ENDF file
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Parameters
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----------
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filename : str
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Path to ENDF file
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pendf : str, optional
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Path of pointwise ENDF file to write
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stdout : bool
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Whether to display NJOY standard output
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Returns
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-------
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int
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Return code of NJOY process
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"""
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ev = Evaluation(filename)
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mat = ev.material
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zsymam = ev.target['zsymam']
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# Determine name of library
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library = '{}-{}.{}'.format(*ev.info['library'])
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with tempfile.TemporaryDirectory() as tmpdirname:
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# Copy evaluation to tape20
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shutil.copy(filename, os.path.join(tmpdirname, 'tape20'))
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commands = _PENDF_TEMPLATE.format(**locals())
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njoy = run(['njoy'], cwd=tmpdirname, input=commands, stdout=PIPE,
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stderr=STDOUT, universal_newlines=True)
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if njoy.returncode != 0:
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print('Failed to produce PENDF for {}'.format(filename))
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if output is None:
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output = zsymam.replace(' ', '') + '.pendf'
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pendf_file = os.path.join(tmpdirname, 'tape22')
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if os.path.isfile(pendf_file):
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shutil.move(pendf_file, output)
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return njoy
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commands = _PENDF_TEMPLATE.format(**locals())
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tapein = {20: filename}
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tapeout = {22: pendf}
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return run(commands, tapein, tapeout, stdout)
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def make_ace(filename, output=None):
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ev = openmc.data.endf.Evaluation(filename)
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def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
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keep_pendf=False, **kwargs):
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"""Generate ACE file from an ENDF file
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Parameters
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----------
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filename : str
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Path to ENDF file
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temperatures : iterable of float, optional
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Temperatures in Kelvin to produce ACE files at
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ace : str, optional
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Path of ACE file to write
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xsdir : str, optional
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Path of xsdir file to write
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keep_pendf : bool
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Whether to retain PENDF file (written to 'pendf')
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**kwargs
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Keyword arguments passed to :func:`openmc.data.njoy.run`
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Returns
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-------
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int
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Return code of NJOY process
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"""
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ev = Evaluation(filename)
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mat = ev.material
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zsymam = ev.target['zsymam']
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with tempfile.TemporaryDirectory() as tmpdirname:
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# Copy evaluation to tape20
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shutil.copy(filename, os.path.join(tmpdirname, 'tape20'))
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# Determine name of library
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library = '{}-{}.{}'.format(*ev.info['library'])
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# Determine which partial heating values are needed to self-shield heating
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# for ptables
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partials = [302, 402]
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if ev.target['fissionable']:
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partials.append(318)
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heatr_partials = ' '.join(map(str, partials))
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num_partials = len(partials)
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# Determine which partial heating values are needed to self-shield heating
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# for ptables
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partials = [302, 402]
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if ev.target['fissionable']:
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partials.append(318)
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heatr_partials = ' '.join(map(str, partials))
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num_partials = len(partials)
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commands = _ACE_TEMPLATE.format(**locals())
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njoy = run(['njoy'], cwd=tmpdirname, input=commands, stdout=PIPE,
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stderr=STDOUT, universal_newlines=True)
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if njoy.returncode != 0:
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print('Failed to produce ACE for {}'.format(filename))
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if temperatures is None:
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temperatures = [293.15]
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num_temp = len(temperatures)
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temps = ' '.join(str(i) for i in temperatures)
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if output is None:
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output = zsymam.replace(' ', '') + '.ace'
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output_xsdir = zsymam.replace(' ', '') + '.xsdir'
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output_njoy = zsymam.replace(' ', '') + '.output'
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commands = _ACE_TEMPLATE.format(**locals())
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tapein = {20: filename}
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tapeout = {}
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if keep_pendf:
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tapeout[21] = 'pendf'
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fname = '{}_{:.1f}'
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for i, temperature in enumerate(temperatures):
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# Extend input with an ACER run for each temperature
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nace = 25 + 2*i
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ndir = 25 + 2*i + 1
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ext = '{:02}'.format(i + 1)
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commands += _ACE_TEMPLATE_ACER.format(**locals())
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ace_file = os.path.join(tmpdirname, 'tape25')
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xsdir_file = os.path.join(tmpdirname, 'tape26')
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output_file = os.path.join(tmpdirname, 'output')
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if os.path.exists(ace_file):
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shutil.move(ace_file, output)
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if os.path.exists(xsdir_file):
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shutil.move(xsdir_file, output_xsdir)
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if os.path.exists(output_file):
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shutil.move(output_file, output_njoy)
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shutil.move(os.path.join(tmpdirname, 'tape21'), 'pendf')
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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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commands += 'stop\n'
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retcode = run(commands, tapein, tapeout, **kwargs)
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# Write NJOY output
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open(zsymam.replace(' ', '') + '.njo', 'w').write(njoy.stdout)
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if retcode == 0:
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with open(ace, 'w') as ace_file, open(xsdir, '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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# 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 ev.target['isomeric_state'] > 0:
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text = open(output, 'r').read()
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mass_first_digit = int(text[3])
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if mass_first_digit <= 2:
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print(' Fixing {} (metastable ZAID)...'.format(output))
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text = text[:3] + str(mass_first_digit + 4) + text[4:]
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open(output, 'w').write(text)
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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 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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text = text[:3] + str(mass_first_digit + 4) + text[4:]
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return njoy
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# Concatenate into destination ACE file
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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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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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return retcode
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def make_ace_thermal(filename, filename_thermal, temperature, output=None):
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ev = openmc.data.endf.Evaluation(filename)
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ev = Evaluation(filename)
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mat = ev.material
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zsymam = ev.target['zsymam']
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ev_thermal = openmc.data.endf.Evaluation(filename_thermal)
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ev_thermal = 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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@ -291,11 +369,3 @@ def make_ace_thermal(filename, filename_thermal, temperature, output=None):
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open(data.name + '.njo', 'w').write(njoy.stdout)
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return njoy
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if __name__ == '__main__':
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parser = argparse.ArgumentParser()
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parser.add_argument('filename', help='Path to ENDF file')
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args = parser.parse_args()
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make_ace(args.filename)
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