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OpenMC/openmc/data/njoy.py
Paul Romano 1ccf6c3e5e Use tempfile.TemporaryDirectory()
2018-02-05 23:14:30 -05:00

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import argparse
from collections import namedtuple
from io import StringIO
import os
import shutil
from subprocess import Popen, PIPE, STDOUT, CalledProcessError
import sys
import tempfile
from . import endf
# For a given MAT number, give a name for the ACE table and a list of ZAID
# identifiers
ThermalTuple = namedtuple('ThermalTuple', ['name', 'zaids', 'nmix'])
_THERMAL_DATA = {
1: ThermalTuple('hh2o', [1001], 1),
2: ThermalTuple('parah', [1001], 1),
3: ThermalTuple('orthoh', [1001], 1),
5: ThermalTuple('hyh2', [1001], 1),
7: ThermalTuple('hzrh', [1001], 1),
8: ThermalTuple('hcah2', [1001], 1),
10: ThermalTuple('hice', [1001], 1),
11: ThermalTuple('dd2o', [1002], 1),
12: ThermalTuple('parad', [1002], 1),
13: ThermalTuple('orthod', [1002], 1),
26: ThermalTuple('be', [4009], 1),
27: ThermalTuple('bebeo', [4009], 1),
31: ThermalTuple('graph', [6000, 6012, 6013], 1),
33: ThermalTuple('lch4', [1001], 1),
34: ThermalTuple('sch4', [1001], 1),
37: ThermalTuple('hch2', [1001], 1),
39: ThermalTuple('lucite', [1001], 1),
40: ThermalTuple('benz', [1001, 6000, 6012], 2),
41: ThermalTuple('od2o', [8016, 8017, 8018], 1),
43: ThermalTuple('sisic', [14028, 14029, 14030], 1),
44: ThermalTuple('csic', [6000, 6012, 6013], 1),
46: ThermalTuple('obeo', [8016, 8017, 8018], 1),
47: ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3),
48: ThermalTuple('uuo2', [92238], 1),
49: ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3),
50: ThermalTuple('oice', [8016, 8017, 8018], 1),
52: ThermalTuple('mg24', [12024], 1),
53: ThermalTuple('al27', [13027], 1),
55: ThermalTuple('yyh2', [39089], 1),
56: ThermalTuple('fe56', [26056], 1),
58: ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
59: ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1),
75: ThermalTuple('ouo2', [8016, 8017, 8018], 1),
}
_TEMPLATE_RECONR = """
reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
{nendf} {npendf}
'{library} PENDF for {zsymam}'/
{mat} 2/
{error}/ err
'{library}: {zsymam}'/
'Processed by NJOY'/
0/
"""
_TEMPLATE_BROADR = """
broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
{nendf} {npendf} {nbroadr}
{mat} {num_temp} 0 0 0. /
{error}/ errthn
{temps}
0/
"""
_TEMPLATE_HEATR = """
heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%%
{nendf} {nheatr_in} {nheatr} /
{mat} 3 /
302 318 402 /
"""
_TEMPLATE_PURR = """
purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
{nendf} {npurr_in} {npurr} /
{mat} {num_temp} 1 20 64 /
{temps}
1.e10
0/
"""
_TEMPLATE_ACER = """
acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%%
{nendf} {nacer_in} 0 {nace} {ndir}
1 0 1 .{ext} /
'{library}: {zsymam} at {temperature}'/
{mat} {temperature}
1 1/
/
"""
_THERMAL_TEMPLATE_THERMR = """
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%%
0 {nthermr1_in} {nthermr1}
0 {mat} 12 {num_temp} 1 0 {iform} 1 221 1/
{temps}
{error} {energy_max}
thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
{nthermal_endf} {nthermr2_in} {nthermr2}
{mat_thermal} {mat} 16 {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/
{temps}
{error} {energy_max}
"""
_THERMAL_TEMPLATE_ACER = """
acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%%
{nendf} {nthermal_acer_in} 0 {nace} {ndir}
2 0 1 .{ext}/
'{library}: {zsymam_thermal} processed by NJOY'/
{mat} {temperature} '{data.name}' /
{zaids} /
222 64 {mt_elastic} {elastic_type} {data.nmix} {energy_max} 2/
"""
def run(commands, tapein, tapeout, input_filename=None, stdout=False,
njoy_exec='njoy'):
"""Run NJOY with given commands
Parameters
----------
commands : str
Input commands for NJOY
tapein : dict
Dictionary mapping tape numbers to paths for any input files
tapeout : dict
Dictionary mapping tape numbers to paths for any output files
input_filename : str, optional
File name to write out NJOY input commands
stdout : bool, optional
Whether to display output when running NJOY
njoy_exec : str, optional
Path to NJOY executable
Raises
------
subprocess.CalledProcessError
If the NJOY process returns with a non-zero status
"""
if input_filename is not None:
with open(input_filename, 'w') as f:
f.write(commands)
with tempfile.TemporaryDirectory() as tmpdir:
# Copy evaluations to appropriates 'tapes'
for tape_num, filename in tapein.items():
tmpfilename = os.path.join(tmpdir, 'tape{}'.format(tape_num))
shutil.copy(filename, tmpfilename)
# Start up NJOY process
njoy = Popen([njoy_exec], cwd=tmpdir, stdin=PIPE, stdout=PIPE,
stderr=STDOUT, universal_newlines=True)
njoy.stdin.write(commands)
njoy.stdin.flush()
lines = []
while True:
# If process is finished, break loop
line = njoy.stdout.readline()
if not line and njoy.poll() is not None:
break
lines.append(line)
if stdout:
# If user requested output, print to screen
print(line, end='')
# Check for error
if njoy.returncode != 0:
raise CalledProcessError(njoy.returncode, njoy_exec,
''.join(lines))
# Copy output files back to original directory
for tape_num, filename in tapeout.items():
tmpfilename = os.path.join(tmpdir, 'tape{}'.format(tape_num))
if os.path.isfile(tmpfilename):
shutil.move(tmpfilename, filename)
def make_pendf(filename, pendf='pendf', error=0.001, stdout=False):
"""Generate ACE file from an ENDF file
Parameters
----------
filename : str
Path to ENDF file
pendf : str, optional
Path of pointwise ENDF file to write
error : float, optional
Fractional error tolerance for NJOY processing
stdout : bool
Whether to display NJOY standard output
Raises
------
subprocess.CalledProcessError
If the NJOY process returns with a non-zero status
"""
make_ace(filename, pendf=pendf, error=error, broadr=False,
heatr=False, purr=False, acer=False, stdout=stdout)
def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
error=0.001, broadr=True, heatr=True, purr=True, acer=True,
**kwargs):
"""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. If omitted, data is
produced at room temperature (293.6 K).
ace : str, optional
Path of ACE file to write
xsdir : str, optional
Path of xsdir file to write
pendf : str, optional
Path of pendf file to write. If omitted, the pendf file is not saved.
error : float, optional
Fractional error tolerance for NJOY processing
broadr : bool, optional
Indicating whether to Doppler broaden XS when running NJOY
heatr : bool, optional
Indicating whether to add heating kerma when running NJOY
purr : bool, optional
Indicating whether to add probability table when running NJOY
acer : bool, optional
Indicating whether to generate ACE file when running NJOY
**kwargs
Keyword arguments passed to :func:`openmc.data.njoy.run`
Raises
------
subprocess.CalledProcessError
If the NJOY process returns with a non-zero status
"""
ev = endf.Evaluation(filename)
mat = ev.material
zsymam = ev.target['zsymam']
# Determine name of library
library = '{}-{}.{}'.format(*ev.info['library'])
if temperatures is None:
temperatures = [293.6]
num_temp = len(temperatures)
temps = ' '.join(str(i) for i in temperatures)
# Create njoy commands by modules
commands = ""
nendf, npendf = 20, 21
tapein = {nendf: filename}
tapeout = {}
if pendf is not None:
tapeout[npendf] = pendf
# reconr
commands += _TEMPLATE_RECONR
nlast = npendf
# broadr
if broadr:
nbroadr = nlast + 1
commands += _TEMPLATE_BROADR
nlast = nbroadr
# heatr
if heatr:
nheatr_in = nlast
nheatr = nheatr_in + 1
commands += _TEMPLATE_HEATR
nlast = nheatr
# purr
if purr:
npurr_in = nlast
npurr = npurr_in + 1
commands += _TEMPLATE_PURR
nlast = npurr
commands = commands.format(**locals())
# acer
if acer:
nacer_in = nlast
fname = '{}_{:.1f}'
for i, temperature in enumerate(temperatures):
# Extend input with an ACER run for each temperature
nace = nacer_in + 1 + 2*i
ndir = nace + 1
ext = '{:02}'.format(i + 1)
commands += _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'
run(commands, tapein, tapeout, **kwargs)
if acer:
with open(ace, 'w') as ace_file, open(xsdir, 'w') as xsdir_file:
for temperature in temperatures:
# Get contents of ACE file
text = open(fname.format(ace, temperature), 'r').read()
# If the target is metastable, make sure that ZAID in the ACE file reflects
# this by adding 400
if ev.target['isomeric_state'] > 0:
mass_first_digit = int(text[3])
if mass_first_digit <= 2:
text = text[:3] + str(mass_first_digit + 4) + text[4:]
# Concatenate into destination ACE file
ace_file.write(text)
# Concatenate into destination xsdir file
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))
def make_ace_thermal(filename, filename_thermal, temperatures=None,
ace='ace', xsdir='xsdir', error=0.001, **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
error : float, optional
Fractional error tolerance for NJOY processing
**kwargs
Keyword arguments passed to :func:`openmc.data.njoy.run`
Raises
------
subprocess.CalledProcessError
If the NJOY process returns with a non-zero status
"""
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])
# Determine name of library
library = '{}-{}.{}'.format(*ev_thermal.info['library'])
# Determine if thermal elastic is present
if (7, 2) in ev_thermal.section:
elastic = 1
mt_elastic = 223
# Determine whether elastic is incoherent (0) or coherent (1)
file_obj = StringIO(ev_thermal.section[7, 2])
elastic_type = endf.get_head_record(file_obj)[2] - 1
else:
elastic = 0
mt_elastic = 0
elastic_type = 0
# Determine number of principal atoms
file_obj = StringIO(ev_thermal.section[7, 4])
items = endf.get_head_record(file_obj)
items, values = endf.get_list_record(file_obj)
energy_max = values[3]
natom = int(values[5])
# Note that the 'iform' parameter is omitted in NJOY 99. We assume that the
# user is using NJOY 2012 or later.
iform = 0
inelastic = 2
# Determine temperatures from MF=7, MT=4 if none were specified
if temperatures is None:
file_obj = StringIO(ev_thermal.section[7, 4])
endf.get_head_record(file_obj)
endf.get_list_record(file_obj)
endf.get_tab2_record(file_obj)
params = endf.get_tab1_record(file_obj)[0]
temperatures = [params[0]]
for i in range(params[2]):
temperatures.append(endf.get_list_record(file_obj)[0][0])
num_temp = len(temperatures)
temps = ' '.join(str(i) for i in temperatures)
# Create njoy commands by modules
commands = ""
nendf, nthermal_endf, npendf = 20, 21, 22
tapein = {nendf: filename, nthermal_endf:filename_thermal}
tapeout = {}
# reconr
commands += _TEMPLATE_RECONR
nlast = npendf
# broadr
nbroadr = nlast + 1
commands += _TEMPLATE_BROADR
nlast = nbroadr
# thermr
nthermr1_in = nlast
nthermr1 = nthermr1_in + 1
nthermr2_in = nthermr1
nthermr2 = nthermr2_in + 1
commands += _THERMAL_TEMPLATE_THERMR
nlast = nthermr2
commands = commands.format(**locals())
# acer
nthermal_acer_in = nlast
fname = '{}_{:.1f}'
for i, temperature in enumerate(temperatures):
# Extend input with an ACER run for each temperature
nace = nthermal_acer_in + 1 + 2*i
ndir = nace + 1
ext = '{:02}'.format(i + 1)
commands += _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'
run(commands, tapein, tapeout, **kwargs)
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))
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