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Add ThermalScattering.from_njoy

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This commit is contained in:
Paul Romano 2017-04-12 15:13:42 -05:00
parent d01f9d5576
commit 09ce720dc1
4 changed files with 186 additions and 61 deletions
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13
docs/source/pythonapi/data.rst
View file

@ -132,3 +132,16 @@ Functions
openmc.data.endf.get_tab1_record
openmc.data.endf.get_tab2_record
openmc.data.endf.get_text_record
NJOY Interface
--------------
.. autosummary::
:toctree: generated
:nosignatures:
:template: myfunction.rst
openmc.data.njoy.run
openmc.data.njoy.make_pendf
openmc.data.njoy.make_ace
openmc.data.njoy.make_ace_thermal

4
openmc/data/neutron.py
View file

@ -832,7 +832,8 @@ class IncidentNeutron(EqualityMixin):
filename : str
Path to ENDF evaluation
temperatures : iterable of float
Temperatures in Kelvin to produce data at. If omitted, data is produced at room temperature (293.6 K)
Temperatures in Kelvin to produce data at. If omitted, data is
produced at room temperature (293.6 K)
**kwargs
Keyword arguments passed to :func:`openmc.data.njoy.make_ace`
@ -840,6 +841,7 @@ class IncidentNeutron(EqualityMixin):
-------
data : openmc.data.IncidentNeutron
Incident neutron continuous-energy data
"""
# Create temporary directory -- it would be preferable to use
# TemporaryDirectory(), but it is only available in Python 3.2

180
openmc/data/njoy.py
View file

@ -1,5 +1,4 @@
#!/usr/bin/env python
from __future__ import print_function
import argparse
from collections import namedtuple
from io import StringIO
@ -9,9 +8,8 @@ from subprocess import Popen, PIPE, STDOUT
import sys
import tempfile
from .endf import Evaluation
from . import endf
_NJOY_2012 = False
# For a given MAT number, give a name for the ACE table and a list of ZAID
# identifiers
@ -92,7 +90,7 @@ purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
0/
"""
_ACE_TEMPLATE_ACER = """acer / %%%%%%%%%%%%%%%%%%%%%%%%%%%%% Make ACE file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
_ACE_TEMPLATE_ACER = """acer /
20 24 0 {nace} {ndir}
1 0 1 .{ext} /
'{library}: {zsymam} at {temperature}'/
@ -112,31 +110,55 @@ reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
0/
broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
20 22 23
{mat} 1 0 0 0./
{mat} {num_temp} 0 0 0./
0.001 2.0e+6 0.001/ errthn thnmax errmax
{temperature}
{temps}
0/
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%%
0 23 62
0 {mat} 12 1 1 0 {iform} 1 221 1/
{temperature}
0 {mat} 12 {num_temp} 1 0 {iform} 1 221 1/
{temps}
0.001 4.0
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
60 62 27
{mat_thermal} {mat} 16 1 {inelastic} {elastic} {iform} {natom} 222 1/
{temperature}
{mat_thermal} {mat} 16 {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/
{temps}
0.001 4.0
acer / %%%%%%%%%%%%%%%%%%%%%%%%%%%%% Make ACE file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
20 27 0 28 29
2 0 1 .01/
"""
_ACE_THERMAL_TEMPLATE_ACER = """acer /
20 27 0 {nace} {ndir}
2 0 1 .{ext}/
'{library}: {zsymam_thermal} processed by NJOY'/
{mat} {temperature} '{data.name}' /
{zaids} /
222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} 2/
stop
"""
def run(commands, tapein, tapeout, stdout=False, njoy_exec='njoy'):
"""Run NJOY with given commands
Parameters
----------
commands : str
Input commands for NJOY
tapein : dict
Dictionary mapping tape numbers to paths for any input files
tapeout : dict
Dictionary mapping tape numbers to paths for any output files
stdout : bool, optional
Whether to display output when running NJOY
njoy_exec : str, optional
Path to NJOY executable
Returns
-------
int
Return code of NJOY process
"""
# Create temporary directory -- it would be preferable to use
# TemporaryDirectory(), but it is only available in Python 3.2
tmpdir = tempfile.mkdtemp()
@ -148,7 +170,7 @@ def run(commands, tapein, tapeout, stdout=False, njoy_exec='njoy'):
# Start up NJOY process
njoy = Popen([njoy_exec], cwd=tmpdir, stdin=PIPE, stdout=PIPE,
stderr=STDOUT, universal_newlines=True)
stderr=STDOUT, universal_newlines=True)
njoy.stdin.write(commands)
njoy.stdin.flush()
@ -191,7 +213,7 @@ def make_pendf(filename, pendf='pendf', stdout=False):
Return code of NJOY process
"""
ev = Evaluation(filename)
ev = endf.Evaluation(filename)
mat = ev.material
zsymam = ev.target['zsymam']
@ -206,14 +228,15 @@ def make_pendf(filename, pendf='pendf', stdout=False):
def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
keep_pendf=False, **kwargs):
"""Generate ACE file from an ENDF file
"""Generate incident neutron ACE file from an ENDF file
Parameters
----------
filename : str
Path to ENDF file
temperatures : iterable of float, optional
Temperatures in Kelvin to produce ACE files at
Temperatures in Kelvin to produce ACE files at. If omitted, data is
produced at room temperature (293.6 K).
ace : str, optional
Path of ACE file to write
xsdir : str, optional
@ -229,7 +252,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
Return code of NJOY process
"""
ev = Evaluation(filename)
ev = endf.Evaluation(filename)
mat = ev.material
zsymam = ev.target['zsymam']
@ -245,7 +268,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
num_partials = len(partials)
if temperatures is None:
temperatures = [293.15]
temperatures = [293.6]
num_temp = len(temperatures)
temps = ' '.join(str(i) for i in temperatures)
@ -296,12 +319,37 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
return retcode
def make_ace_thermal(filename, filename_thermal, temperature, output=None):
ev = Evaluation(filename)
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 = Evaluation(filename_thermal)
ev_thermal = endf.Evaluation(filename_thermal)
mat_thermal = ev_thermal.material
zsymam_thermal = ev_thermal.target['zsymam']
@ -319,7 +367,7 @@ def make_ace_thermal(filename, filename_thermal, temperature, output=None):
# Determine whether elastic is incoherent (0) or coherent (1)
file_obj = StringIO(ev_thermal.section[7, 2])
elastic_type = openmc.data.endf.get_head_record(file_obj)[2]
elastic_type = endf.get_head_record(file_obj)[2]
else:
elastic = 0
mt_elastic = 0
@ -327,45 +375,59 @@ def make_ace_thermal(filename, filename_thermal, temperature, output=None):
# Determine number of principal atoms
file_obj = StringIO(ev_thermal.section[7, 4])
items = openmc.data.endf.get_head_record(file_obj)
items, values = openmc.data.endf.get_list_record(file_obj)
items = endf.get_head_record(file_obj)
items, values = endf.get_list_record(file_obj)
natom = int(values[5])
# A few parameters are different in NJOY 99 and NJOY 2012
if _NJOY_2012:
iform = 0
inelastic = 2
else:
iform = ''
inelastic = 4
# 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
with tempfile.TemporaryDirectory() as tmpdirname:
# Copy evaluation to tape20
shutil.copy(filename, os.path.join(tmpdirname, 'tape20'))
shutil.copy(filename_thermal, os.path.join(tmpdirname, 'tape60'))
# 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])
commands = _ACE_THERMAL_TEMPLATE.format(**locals())
njoy = run(['njoy'], cwd=tmpdirname, input=commands, stdout=PIPE,
stderr=STDOUT, universal_newlines=True)
if njoy.returncode != 0:
print('Failed to produce ACE for {}'.format(filename_thermal))
num_temp = len(temperatures)
temps = ' '.join(str(i) for i in temperatures)
if output is None:
output = data.name + '.ace'
output_xsdir = data.name + '.xsdir'
output_njoy = data.name + '.output'
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())
ace_file = os.path.join(tmpdirname, 'tape28')
xsdir_file = os.path.join(tmpdirname, 'tape29')
output_file = os.path.join(tmpdirname, 'output')
if os.path.exists(ace_file):
shutil.move(ace_file, output)
if os.path.exists(xsdir_file):
shutil.move(xsdir_file, output_xsdir)
if os.path.exists(output_file):
shutil.move(output_file, output_njoy)
# 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)
# Write NJOY output
open(data.name + '.njo', 'w').write(njoy.stdout)
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)
return njoy
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

50
openmc/data/thermal.py
View file

@ -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