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Add original version of NJOY interface
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Paul Romano
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1 changed files with 301 additions and 0 deletions
301
openmc/data/njoy.py
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301
openmc/data/njoy.py
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#!/usr/bin/env python
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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 run, 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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_NJOY_2012 = False
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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 NJOY2012.50'/
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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 NJOY2012.50'/
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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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0.001 -1.0e6 0.003 /
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293.6
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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} {num_partials} /
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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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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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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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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 NJOY2012.50'/
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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} 1 0 0 0./
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0.001 2.0e+6 0.001/ errthn thnmax errmax
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{temperature}
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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 1 1 0 {iform} 1 221 1/
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{temperature}
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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 1 {inelastic} {elastic} {iform} {natom} 222 1/
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{temperature}
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0.001 4.0
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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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{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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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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def make_ace(filename, output=None):
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ev = openmc.data.endf.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 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 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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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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# Write NJOY output
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open(zsymam.replace(' ', '') + '.njo', 'w').write(njoy.stdout)
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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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return njoy
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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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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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mat_thermal = ev_thermal.material
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zsymam_thermal = ev_thermal.target['zsymam']
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data = _THERMAL_DATA[mat_thermal]
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zaids = ' '.join(str(zaid) for zaid in data.zaids[:3])
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energy_max = ev_thermal.info['energy_max']
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# Determine name of library
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library = '{}-{}.{}'.format(*ev_thermal.info['library'])
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# Determine if thermal elastic is present
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if (7, 2) in ev_thermal.section:
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elastic = 1
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mt_elastic = 223
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# Determine whether elastic is incoherent (0) or coherent (1)
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file_obj = StringIO(ev_thermal.section[7, 2])
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elastic_type = openmc.data.endf.get_head_record(file_obj)[2]
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else:
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elastic = 0
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mt_elastic = 0
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elastic_type = 0
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# Determine number of principal atoms
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file_obj = StringIO(ev_thermal.section[7, 4])
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items = openmc.data.endf.get_head_record(file_obj)
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items, values = openmc.data.endf.get_list_record(file_obj)
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natom = int(values[5])
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# A few parameters are different in NJOY 99 and NJOY 2012
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if _NJOY_2012:
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iform = 0
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inelastic = 2
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else:
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iform = ''
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inelastic = 4
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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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shutil.copy(filename_thermal, os.path.join(tmpdirname, 'tape60'))
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commands = _ACE_THERMAL_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_thermal))
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if output is None:
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output = data.name + '.ace'
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output_xsdir = data.name + '.xsdir'
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output_njoy = data.name + '.output'
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ace_file = os.path.join(tmpdirname, 'tape28')
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xsdir_file = os.path.join(tmpdirname, 'tape29')
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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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# Write NJOY output
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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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