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minor fixes
This commit is contained in:
Jingang Liang
parent
b842ae78ee
commit
4024f07fe2
2 changed files with 30 additions and 22 deletions
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@ -32,7 +32,7 @@ _FIT_S = 0 # Scattering
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_FIT_A = 1 # Absorption
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_FIT_F = 2 # Fission
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# Upper temperature limit
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# Upper temperature limit (K)
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TEMPERATURE_LIMIT = 3000
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# Logging control
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@ -190,7 +190,7 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None,
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ne_test = (ne - 1)*n_finer + 1
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test_energy = np.interp(np.arange(ne_test),
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np.arange(ne_test, step=n_finer), energy)
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test_energy[[0, -1]] = energy[[0, -1]] # avoid numerical issue
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test_energy[[0, -1]] = energy[[0, -1]] # avoid numerical issue
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test_xs_ref = np.zeros((nmt, ne_test))
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for i in range(nmt):
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test_xs_ref[i] = np.interp(test_energy, energy, ce_xs[i])
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@ -235,7 +235,7 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None,
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# perform VF with increasing orders
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found_ideal = False
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n_discarded = 0 # for accelation, number of discarded searches
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n_discarded = 0 # for accelation, number of discarded searches
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best_quality = best_ratio = -np.inf
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for i, order in enumerate(orders):
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if log:
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@ -275,7 +275,8 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None,
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# assess the result on test grid
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test_xs = vf.evaluate(test_s, new_poles, residues) / test_energy
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abserr = np.abs(test_xs - test_xs_ref)
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relerr = abserr / test_xs_ref
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with np.errstate(invalid='ignore'):
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relerr = abserr / test_xs_ref
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if np.any(np.isnan(abserr)):
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maxre, ratio, ratio2 = np.inf, -np.inf, -np.inf
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elif np.all(abserr <= atol):
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@ -302,7 +303,7 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None,
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if quality > best_quality:
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if log >= DETAILED_LOGGING:
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print(" Best by far!")
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print(" Best so far!")
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found_better = True
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best_quality, best_ratio = quality, ratio
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best_poles, best_residues = new_poles, residues
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@ -385,7 +386,8 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None,
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return (mp_poles, mp_residues)
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def _vectfit_nuclide(endf_file, njoy_error=5e-4, vf_error=1e-3, vf_pieces=None,
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def _vectfit_nuclide(endf_file, njoy_error=5e-4, vf_pieces=None,
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log=False, path_out=None, mp_filename=None, **kwargs):
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r"""Generate multipole data for a nuclide from ENDF.
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@ -395,8 +397,6 @@ def _vectfit_nuclide(endf_file, njoy_error=5e-4, vf_error=1e-3, vf_pieces=None,
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Path to ENDF evaluation
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njoy_error : float, optional
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Fractional error tolerance for processing point-wise data with NJOY
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vf_error : float, optional
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Fractional error tolerance for data fitting
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vf_pieces : integer, optional
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Number of equal-in-momentum spaced energy pieces for data fitting
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log : bool or int, optional
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@ -515,8 +515,8 @@ def _vectfit_nuclide(endf_file, njoy_error=5e-4, vf_error=1e-3, vf_pieces=None,
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e_end_idx = np.searchsorted(energy, e_end, side='left') + 1
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e_idx = range(e_start_idx, min(e_end_idx + 1, n_points))
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p, r = _vectfit_xs(energy[e_idx], ce_xs[:, e_idx], mts, rtol=vf_error,
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log=log, path_out=path_out, **kwargs)
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p, r = _vectfit_xs(energy[e_idx], ce_xs[:, e_idx], mts, log=log,
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path_out=path_out, **kwargs)
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poles.append(p)
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residues.append(r)
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@ -543,6 +543,7 @@ def _vectfit_nuclide(endf_file, njoy_error=5e-4, vf_error=1e-3, vf_pieces=None,
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return mp_data
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def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None,
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log=False):
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"""Generate windowed multipole library from multipole data with specific
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@ -595,7 +596,6 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None,
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n_win = int((sqrt(E_max) - sqrt(E_min)) / spacing)
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E_max = (sqrt(E_min) + n_win*spacing)**2
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else:
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warnings.warn("Number of windows or window size not specified.")
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n_win = 1000
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# inner window size
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spacing = (sqrt(E_max) - sqrt(E_min)) / n_win
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@ -671,7 +671,8 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None,
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# assess the result
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abserr = np.abs(xs_fit + xs_wp - xs_ref)
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relerr = abserr / xs_ref
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with np.errstate(invalid='ignore'):
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relerr = abserr / xs_ref
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if not np.any(np.isnan(abserr)):
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re = relerr[abserr > atol]
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if re.size == 0 or np.all(re <= rtol) or \
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@ -702,7 +703,7 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None,
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poles_unused[i_piece][lp:rp] = 0
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# flatten and shrink by removing unused poles
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data = [] # used poles and residues
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data = [] # used poles and residues
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for ip in range(n_pieces):
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used = (poles_unused[ip] == 0)
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# stack poles and residues for library format
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@ -737,6 +738,7 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None,
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return wmp
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class WindowedMultipole(EqualityMixin):
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"""Resonant cross sections represented in the windowed multipole format.
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@ -1010,18 +1012,20 @@ class WindowedMultipole(EqualityMixin):
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return out
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@classmethod
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def from_endf(cls, endf_file, vf_options=None, wmp_options=None):
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def from_endf(cls, endf_file, log=False, vf_options=None, wmp_options=None):
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"""Generate windowed multipole neutron data from an ENDF evaluation.
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Parameters
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----------
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endf_file : str
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Path to ENDF evaluation
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vf_options : dict
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Dictionary of keyword arguments, e.g. {'rtol': 0.001, 'log': True},
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log : bool or int, optional
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Whether to print running logs (use int for verbosity control)
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vf_options : dict, optional
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Dictionary of keyword arguments, e.g. {'njoy_error': 0.001},
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passed to :func:`openmc.data.multipole._vectfit_nuclide`
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wmp_options : dict
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Dictionary of keyword arguments, e.g. {'search': True, 'log': True},
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wmp_options : dict, optional
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Dictionary of keyword arguments, e.g. {'search': True, 'rtol': 0.01},
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passed to :func:`openmc.data.WindowedMultipole.from_multipole`
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Returns
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@ -1038,6 +1042,10 @@ class WindowedMultipole(EqualityMixin):
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if wmp_options is None:
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wmp_options = {}
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if log:
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vf_options.update(log=log)
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wmp_options.update(log=log)
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# generate multipole data from EDNF
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mp_data = _vectfit_nuclide(endf_file, **vf_options)
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@ -1106,7 +1114,7 @@ class WindowedMultipole(EqualityMixin):
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wmp.n_windows * 0.01)
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if best_wmp is None or metric > best_metric:
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if log:
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print("Best library by far.")
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print("Best library so far.")
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best_wmp = deepcopy(wmp)
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best_metric = metric
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@ -49,7 +49,7 @@ def test_export_to_hdf5(tmpdir, u235):
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def test_from_endf():
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pytest.importerskip('vectfit')
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pytest.importorskip('vectfit')
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endf_data = os.environ['OPENMC_ENDF_DATA']
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endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf')
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return openmc.data.WindowedMultipole.from_endf(
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@ -57,8 +57,8 @@ def test_from_endf():
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def test_from_endf_search():
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pytest.importerskip('vectfit')
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pytest.importorskip('vectfit')
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endf_data = os.environ['OPENMC_ENDF_DATA']
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endf_file = os.path.join(endf_data, 'neutrons', 'n-095_Am_244.endf')
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return openmc.data.WindowedMultipole.from_endf(
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endf_file, wmp_options={"search": True})
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endf_file, wmp_options={"search": True, 'rtol':1e-2})
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