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Merge pull request #870 from paulromano/njoy
Creating nuclear data using NJOY
This commit is contained in:
Adam Nelson
GitHub
commit
df0b28a50d
6 changed files with 727 additions and 52 deletions
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@ -132,3 +132,16 @@ Functions
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openmc.data.endf.get_tab1_record
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openmc.data.endf.get_tab2_record
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openmc.data.endf.get_text_record
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NJOY Interface
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--------------
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.. autosummary::
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:toctree: generated
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:nosignatures:
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:template: myfunction.rst
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openmc.data.njoy.run
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openmc.data.njoy.make_pendf
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openmc.data.njoy.make_ace
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openmc.data.njoy.make_ace_thermal
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@ -143,8 +143,8 @@ metastable state of Am242 is 95242 and the ground state is 95642).
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.. _create_xs_library:
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Manually Creating a Library
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---------------------------
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Manually Creating a Library from ACE files
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------------------------------------------
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.. currentmodule:: openmc.data
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@ -199,6 +199,34 @@ OpenMC.
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etc. For a more thorough overview of the capabilities of this class,
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see the :ref:`notebook_nuclear_data` example notebook.
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Manually Creating a Library from ENDF files
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-------------------------------------------
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If you need to create a nuclear data library and you do not already have
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suitable ACE files or you need to further customize the data (for example,
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adding more temperatures), the :meth:`IncidentNeutron.from_njoy` and
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:meth:`ThermalScattering.from_njoy` methods can be used to create data instances
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by directly running NJOY. Both methods require that you pass the name of ENDF
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file(s) that are passed on to NJOY. For example, to generate data for Zr-92::
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zr92 = openmc.data.IncidentNeutron.from_njoy('n-040_Zr_092.endf')
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By default, data is produced at room temperature, 293.6 K. You can also specify
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a list of temperatures that you want data at::
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zr92 = openmc.data.IncidentNeutron.from_njoy(
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'n-040_Zr_092.endf', temperatures=[300., 600., 1000.])
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The :meth:`IncidentNeutron.from_njoy` method assumes you have an executable
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named ``njoy`` available on your path. If you want to explicitly name the
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executable, the ``njoy_exec`` optional argument can be used. Additionally, the
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``stdout`` argument can be used to show the progress of the NJOY run.
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Once you have instances of :class:`IncidentNeutron` and
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:class:`ThermalScattering`, a library can be created by using the
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``export_to_hdf5()`` methods and the :class:`DataLibrary` class as described in
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:ref:`create_xs_library`.
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Enabling Resonance Scattering Treatments
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----------------------------------------
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File diff suppressed because one or more lines are too long
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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 +822,59 @@ 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
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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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pendf_file = os.path.join(tmpdir, 'pendf')
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make_ace(filename, temperatures, ace_file, xsdir_file,
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pendf_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 (1, 458) in ev.section:
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data.fission_energy = FissionEnergyRelease.from_endf(ev, data)
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# Add 0K elastic scattering cross section
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pendf = Evaluation(pendf_file)
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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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425
openmc/data/njoy.py
Normal file
425
openmc/data/njoy.py
Normal file
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@ -0,0 +1,425 @@
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from __future__ import print_function
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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
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import sys
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import tempfile
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from . import endf
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# For a given MAT number, give a name for the ACE table and a list of ZAID
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# identifiers
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ThermalTuple = namedtuple('ThermalTuple', ['name', 'zaids', 'nmix'])
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_THERMAL_DATA = {
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1: ThermalTuple('hh2o', [1001], 1),
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2: ThermalTuple('parah', [1001], 1),
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3: ThermalTuple('orthoh', [1001], 1),
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5: ThermalTuple('hyh2', [1001], 1),
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7: ThermalTuple('hzrh', [1001], 1),
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8: ThermalTuple('hcah2', [1001], 1),
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10: ThermalTuple('hice', [1001], 1),
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11: ThermalTuple('dd2o', [1002], 1),
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12: ThermalTuple('parad', [1002], 1),
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13: ThermalTuple('orthod', [1002], 1),
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26: ThermalTuple('be', [4009], 1),
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27: ThermalTuple('bebeo', [4009], 1),
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31: ThermalTuple('graph', [6000, 6012, 6013], 1),
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33: ThermalTuple('lch4', [1001], 1),
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34: ThermalTuple('sch4', [1001], 1),
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37: ThermalTuple('hch2', [1001], 1),
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39: ThermalTuple('lucite', [1001], 1),
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40: ThermalTuple('benz', [1001, 6000, 6012], 2),
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41: ThermalTuple('od2o', [8016, 8017, 8018], 1),
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43: ThermalTuple('sisic', [14028, 14029, 14030], 1),
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44: ThermalTuple('csic', [6000, 6012, 6013], 1),
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46: ThermalTuple('obeo', [8016, 8017, 8018], 1),
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47: ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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48: ThermalTuple('uuo2', [92238], 1),
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49: ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3),
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50: ThermalTuple('oice', [8016, 8017, 8018], 1),
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52: ThermalTuple('mg24', [12024], 1),
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53: ThermalTuple('al27', [13027], 1),
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55: ThermalTuple('yyh2', [39089], 1),
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56: ThermalTuple('fe56', [26056], 1),
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58: ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
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59: ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1),
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75: ThermalTuple('ouo2', [8016, 8017, 8018], 1),
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}
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_PENDF_TEMPLATE = """
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reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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20 22
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'{library} PENDF for {zsymam}'/
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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 NJOY'/
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0/
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stop
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"""
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_ACE_TEMPLATE = """
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reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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20 21
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'{library} PENDF for {zsymam}'/
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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 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} {num_temp} 0 0 0. /
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0.001 1.0e6 0.003 /
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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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{mat} 3 /
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302 318 402 /
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purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
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20 23 24
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{mat} {num_temp} 1 20 64 /
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{temps}
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1.e10
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0/
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"""
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_ACE_TEMPLATE_ACER = """acer /
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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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"""
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_ACE_THERMAL_TEMPLATE = """
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reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
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20 22
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'{library} PENDF for {zsymam}'/
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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 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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{mat} {num_temp} 0 0 0./
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0.001 2.0e+6 0.001/ errthn thnmax errmax
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{temps}
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0/
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thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%%
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0 23 62
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0 {mat} 12 {num_temp} 1 0 {iform} 1 221 1/
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{temps}
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0.001 4.0
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thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
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60 62 27
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{mat_thermal} {mat} 16 {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/
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{temps}
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0.001 4.0
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"""
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_ACE_THERMAL_TEMPLATE_ACER = """acer /
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20 27 0 {nace} {ndir}
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2 0 1 .{ext}/
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'{library}: {zsymam_thermal} processed by NJOY'/
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{mat} {temperature} '{data.name}' /
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{zaids} /
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222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} 2/
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"""
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def run(commands, tapein, tapeout, stdout=False, njoy_exec='njoy'):
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"""Run NJOY with given commands
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Parameters
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----------
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commands : str
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Input commands for NJOY
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tapein : dict
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Dictionary mapping tape numbers to paths for any input files
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tapeout : dict
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Dictionary mapping tape numbers to paths for any output files
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stdout : bool, optional
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Whether to display output when running NJOY
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njoy_exec : str, optional
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Path to NJOY executable
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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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# 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 = endf.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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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, temperatures=None, ace='ace', xsdir='xsdir',
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pendf=None, **kwargs):
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"""Generate incident neutron 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. 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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xsdir : str, optional
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Path of xsdir file to write
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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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**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 = endf.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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if temperatures is None:
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temperatures = [293.6]
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num_temp = len(temperatures)
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temps = ' '.join(str(i) for i in temperatures)
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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 pendf is not None:
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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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# 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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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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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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# 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
|
||||
for temperature in temperatures:
|
||||
os.remove(fname.format(ace, temperature))
|
||||
os.remove(fname.format(xsdir, temperature))
|
||||
|
||||
return retcode
|
||||
|
||||
|
||||
def make_ace_thermal(filename, filename_thermal, temperatures=None,
|
||||
ace='ace', xsdir='xsdir', **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
|
||||
xsdir : str, optional
|
||||
Path of xsdir file to write
|
||||
**kwargs
|
||||
Keyword arguments passed to :func:`openmc.data.njoy.run`
|
||||
|
||||
Returns
|
||||
-------
|
||||
int
|
||||
Return code of NJOY process
|
||||
|
||||
"""
|
||||
ev = endf.Evaluation(filename)
|
||||
mat = ev.material
|
||||
zsymam = ev.target['zsymam']
|
||||
|
||||
ev_thermal = endf.Evaluation(filename_thermal)
|
||||
mat_thermal = ev_thermal.material
|
||||
zsymam_thermal = ev_thermal.target['zsymam']
|
||||
|
||||
data = _THERMAL_DATA[mat_thermal]
|
||||
zaids = ' '.join(str(zaid) for zaid in data.zaids[:3])
|
||||
energy_max = ev_thermal.info['energy_max']
|
||||
|
||||
# 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]
|
||||
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)
|
||||
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)
|
||||
|
||||
commands = _ACE_THERMAL_TEMPLATE.format(**locals())
|
||||
tapein = {20: filename, 60: filename_thermal}
|
||||
tapeout = {}
|
||||
fname = '{}_{:.1f}'
|
||||
for i, temperature in enumerate(temperatures):
|
||||
# Extend input with an ACER run for each temperature
|
||||
nace = 28 + 2*i
|
||||
ndir = 28 + 2*i + 1
|
||||
ext = '{:02}'.format(i + 1)
|
||||
commands += _ACE_THERMAL_TEMPLATE_ACER.format(**locals())
|
||||
|
||||
# Indicate tapes to save for each ACER run
|
||||
tapeout[nace] = fname.format(ace, temperature)
|
||||
tapeout[ndir] = fname.format(xsdir, temperature)
|
||||
commands += 'stop\n'
|
||||
retcode = run(commands, tapein, tapeout, **kwargs)
|
||||
|
||||
if retcode == 0:
|
||||
with open(ace, 'w') as ace_file, open(xsdir, 'w') as xsdir_file:
|
||||
# Concatenate ACE and xsdir files together
|
||||
for temperature in temperatures:
|
||||
text = open(fname.format(ace, temperature), 'r').read()
|
||||
ace_file.write(text)
|
||||
|
||||
text = open(fname.format(xsdir, temperature), 'r').read()
|
||||
xsdir_file.write(text)
|
||||
|
||||
# Remove ACE/xsdir files for each temperature
|
||||
for temperature in temperatures:
|
||||
os.remove(fname.format(ace, temperature))
|
||||
os.remove(fname.format(xsdir, temperature))
|
||||
|
||||
return retcode
|
||||
|
|
@ -1,7 +1,10 @@
|
|||
from collections import Iterable
|
||||
from difflib import get_close_matches
|
||||
from numbers import Real
|
||||
import os
|
||||
import re
|
||||
import shutil
|
||||
import tempfile
|
||||
from warnings import warn
|
||||
|
||||
import numpy as np
|
||||
|
|
@ -11,10 +14,11 @@ import openmc.checkvalue as cv
|
|||
from openmc.mixin import EqualityMixin
|
||||
from . import HDF5_VERSION, HDF5_VERSION_MAJOR
|
||||
from .data import K_BOLTZMANN, ATOMIC_SYMBOL, EV_PER_MEV, NATURAL_ABUNDANCE
|
||||
from .ace import Table, get_table
|
||||
from .ace import Table, get_table, Library
|
||||
from .angle_energy import AngleEnergy
|
||||
from .function import Tabulated1D
|
||||
from .correlated import CorrelatedAngleEnergy
|
||||
from .njoy import make_ace_thermal
|
||||
from openmc.stats import Discrete, Tabular
|
||||
|
||||
|
||||
|
|
@ -582,3 +586,47 @@ class ThermalScattering(EqualityMixin):
|
|||
table.nuclides.append(isotope)
|
||||
|
||||
return table
|
||||
|
||||
@classmethod
|
||||
def from_njoy(cls, filename, filename_thermal, temperatures=None, **kwargs):
|
||||
"""Generate incident neutron data by running NJOY.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
filename : str
|
||||
Path to ENDF neutron sublibrary file
|
||||
filename_thermal : str
|
||||
Path to ENDF thermal scattering sublibrary file
|
||||
temperatures : iterable of float
|
||||
Temperatures in Kelvin to produce data at. If omitted, data is
|
||||
produced at all temperatures in the ENDF thermal scattering
|
||||
sublibrary.
|
||||
**kwargs
|
||||
Keyword arguments passed to :func:`openmc.data.njoy.make_ace_thermal`
|
||||
|
||||
Returns
|
||||
-------
|
||||
data : openmc.data.ThermalScattering
|
||||
Thermal scattering data
|
||||
|
||||
"""
|
||||
# Create temporary directory -- it would be preferable to use
|
||||
# TemporaryDirectory(), but it is only available in Python 3.2
|
||||
tmpdir = tempfile.mkdtemp()
|
||||
try:
|
||||
# Run NJOY to create an ACE library
|
||||
ace_file = os.path.join(tmpdir, 'ace')
|
||||
xsdir_file = os.path.join(tmpdir, 'xsdir')
|
||||
make_ace_thermal(filename, filename_thermal, temperatures,
|
||||
ace_file, xsdir_file, **kwargs)
|
||||
|
||||
# Create instance from ACE tables within library
|
||||
lib = Library(ace_file)
|
||||
data = cls.from_ace(lib.tables[0])
|
||||
for table in lib.tables[1:]:
|
||||
data.add_temperature_from_ace(table)
|
||||
finally:
|
||||
# Get rid of temporary files
|
||||
shutil.rmtree(tmpdir)
|
||||
|
||||
return data
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue