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https://github.com/openmc-dev/openmc.git
synced 2026-07-27 21:55:41 -04:00
allow to omit specific modules in generating data from njoy
added several arguments for the modules
This commit is contained in:
liangjg
parent
8bb990b65a
commit
ac4b8d752a
1 changed files with 114 additions and 71 deletions
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@ -50,40 +50,36 @@ _THERMAL_DATA = {
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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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_ACE_TEMPLATE_RECONR = """
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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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{nendf} {npendf}
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'{library} PENDF for {zsymam}'/
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{mat} 2/
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{error}/ err
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'{library}: {zsymam}'/
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'Processed by NJOY'/
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0/
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"""
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_ACE_TEMPLATE_BROADR = """
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broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 21 22
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{nendf} {npendf} {nbroadr}
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{mat} {num_temp} 0 0 0. /
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{error}/ errthn
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{temps}
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0/
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"""
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_ACE_TEMPLATE_HEATR = """
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heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%%
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20 22 23 /
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{nendf} {nheatr_in} {nheatr} /
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{mat} 3 /
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302 318 402 /
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"""
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_ACE_TEMPLATE_PURR = """
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purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
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20 23 24
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{nendf} {npurr_in} {npurr} /
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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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@ -91,7 +87,7 @@ purr / %%%%%%%%%%%%%%%%%%%%%%%% Add probability tables %%%%%%%%%%%%%%%%%%%%%%%%%
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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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{nendf} {nacer_in} 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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@ -99,35 +95,21 @@ _ACE_TEMPLATE_ACER = """acer /
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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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{error}/ err
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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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{error}/ errthn
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{temps}
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0/
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_ACE_TEMPLATE_THERMR = """
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thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%%
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0 23 62
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0 {nthermr1_in} {nthermr1}
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0 {mat} 12 {num_temp} 1 0 {iform} 1 221 1/
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{temps}
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{error} {energy_max}
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thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%%
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60 62 27
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{nthermal_endf} {nthermr2_in} {nthermr2}
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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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{error} {energy_max}
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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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{nendf} {nthermal_acer_in} 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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@ -205,7 +187,7 @@ def make_pendf(filename, pendf='pendf', error=0.001, stdout=False):
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pendf : str, optional
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Path of pointwise ENDF file to write
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error : float, optional
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Fractional error tolerance for NJOY processing.
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Fractional error tolerance for NJOY processing
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stdout : bool
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Whether to display NJOY standard output
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@ -215,21 +197,14 @@ def make_pendf(filename, pendf='pendf', error=0.001, stdout=False):
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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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return make_ace(filename, pendf=pendf, error=error, broadr=False,
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heatr=False, purr=False, acer=False, stdout=stdout)
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def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
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pendf=None, error=0.001, **kwargs):
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def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
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error=0.001, broadr=True, heatr=True, purr=True, acer=True,
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**kwargs):
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"""Generate incident neutron ACE file from an ENDF file
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Parameters
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@ -246,7 +221,15 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
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pendf : str, optional
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Path of pendf file to write. If omitted, the pendf file is not saved.
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error : float, optional
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Fractional error tolerance for NJOY processing.
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Fractional error tolerance for NJOY processing
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broadr : bool, optional
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Indicating whether to Doppler broaden XS in running NJOY
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heatr : bool, optional
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Indicating whether to add heating kerma in running NJOY
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purr : bool, optional
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Indicating whether to add probability table in running NJOY
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acer : bool, optional
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Indicating whether to generate ACE file in running NJOY
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**kwargs
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Keyword arguments passed to :func:`openmc.data.njoy.run`
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@ -268,26 +251,60 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
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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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# Create njoy commands by modules
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commands = ""
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nendf, npendf = 20, 21
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tapein = {nendf: filename}
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tapeout = {}
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if pendf is not None:
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tapeout[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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tapeout[npendf] = pendf
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# reconr
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commands += _ACE_TEMPLATE_RECONR
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nlast = npendf
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# broadr
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if broadr:
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nbroadr = nlast + 1
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commands += _ACE_TEMPLATE_BROADR
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nlast = nbroadr
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# heatr
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if heatr:
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nheatr_in = nlast + 1
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nheatr = nheatr_in + 1
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commands += _ACE_TEMPLATE_HEATR
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nlast = nheatr
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# purr
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if purr:
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npurr_in = nlast + 1
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npurr = npurr_in + 1
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commands += _ACE_TEMPLATE_PURR
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nlast = npurr
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commands = commands.format(**locals())
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# acer
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if acer:
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nacer_in = nlast
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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 = nacer_in + 1 + 2*i
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ndir = nace + 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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# 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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if acer and 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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@ -315,7 +332,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir',
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return retcode
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def make_ace_thermal(filename, filename_thermal, temperatures=None,
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def make_ace_thermal(filename, filename_thermal, temperatures=None,
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ace='ace', xsdir='xsdir', error=0.001, **kwargs):
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"""Generate thermal scattering ACE file from ENDF files
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@ -333,7 +350,7 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None,
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xsdir : str, optional
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Path of xsdir file to write
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error : float, optional
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Fractional error tolerance for NJOY processing.
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Fractional error tolerance for NJOY processing
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**kwargs
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Keyword arguments passed to :func:`openmc.data.njoy.run`
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@ -396,20 +413,46 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None,
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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_THERMAL_TEMPLATE.format(**locals())
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tapein = {20: filename, 60: filename_thermal}
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# Create njoy commands by modules
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commands = ""
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nendf, nthermal_endf, npendf = 20, 21, 22
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tapein = {nendf: filename, nthermal_endf:filename_thermal}
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tapeout = {}
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# reconr
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commands += _ACE_TEMPLATE_RECONR
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nlast = npendf
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# broadr
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nbroadr = nlast + 1
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commands += _ACE_TEMPLATE_BROADR
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nlast = nbroadr
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# thermr
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nthermr1_in = nlast
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nthermr1 = nthermr_in + 1
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nthermr2_in = nthermr1
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nthermr2 = nthermr2_in + 1
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commands += _ACE_TEMPLATE_THERMR
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nlast = nthermr2
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commands = commands.format(**locals())
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# acer
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nthermal_acer_in = nlast
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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 = 28 + 2*i
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ndir = 28 + 2*i + 1
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nace = nthermal_acer_in + 1 + 2*i
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ndir = nace + 1
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ext = '{:02}'.format(i + 1)
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commands += _ACE_THERMAL_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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