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Add support for ncrystal materials

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zoeprieto 2023-03-22 12:44:56 -03:00 • committed by GitHub
parent 341cb9eb11
commit 094eb958c1
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1 changed files with 21 additions and 4 deletions
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25
openmc/plotter.py
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@ -227,7 +227,7 @@ def plot_xs(this, types, divisor_types=None, temperature=294., data_type=None,
def calculate_cexs(this, data_type, types, temperature=294., sab_name=None,
cross_sections=None, enrichment=None):
cross_sections=None, enrichment=None, ncrystal_cfg=None):
"""Calculates continuous-energy cross sections of a requested type.
Parameters
@ -274,7 +274,8 @@ def calculate_cexs(this, data_type, types, temperature=294., sab_name=None,
else:
nuc = this
energy_grid, xs = _calculate_cexs_nuclide(nuc, types, temperature,
sab_name, cross_sections)
sab_name, cross_sections,
ncrystal_cfg)
# Convert xs (Iterable of Callable) to a grid of cross section values
# calculated on the points in energy_grid for consistency with the
# element and material functions.
@ -300,7 +301,7 @@ def calculate_cexs(this, data_type, types, temperature=294., sab_name=None,
def _calculate_cexs_nuclide(this, types, temperature=294., sab_name=None,
cross_sections=None):
cross_sections=None, ncrystal_cfg=None):
"""Calculates continuous-energy cross sections of a requested type.
Parameters
@ -438,6 +439,19 @@ def _calculate_cexs_nuclide(this, types, temperature=294., sab_name=None,
[sab_sum, nuc[mt].xs[nucT]],
[sab_Emax])
funcs.append(pw_funcs)
elif ncrystal_cfg:
import NCrystal
nc_scatter = NCrystal.createScatter(ncrystal_cfg)
nc_func = nc_scatter.crossSectionNonOriented
nc_emax = 5 # eV # this should be obtained from NCRYSTAL_MAX_ENERGY
energy_grid = np.union1d(np.geomspace(min(energy_grid),
1.1*nc_emax,
1000),energy_grid) # NCrystal does not have
# an intrinsic energy grid
pw_funcs = openmc.data.Regions1D(
[nc_func, nuc[mt].xs[nucT]],
[nc_emax])
funcs.append(pw_funcs)
else:
funcs.append(nuc[mt].xs[nucT])
elif mt in nuc:
@ -540,6 +554,7 @@ def _calculate_cexs_elem_mat(this, types, temperature=294.,
# Load the library
library = openmc.data.DataLibrary.from_xml(cross_sections)
ncrystal_cfg = None
if isinstance(this, openmc.Material):
# Expand elements in to nuclides with atomic densities
nuc_fractions = this.get_nuclide_atom_densities()
@ -547,6 +562,8 @@ def _calculate_cexs_elem_mat(this, types, temperature=294.,
# with a common nuclides format between openmc.Material and
# openmc.Element objects
nuclides = {nuclide: nuclide for nuclide in nuc_fractions}
# Add NCrystal cfg string if it exists
ncrystal_cfg = this.ncrystal_cfg
else:
# Expand elements in to nuclides with atomic densities
nuclides = this.expand(1., 'ao', enrichment=enrichment,
@ -584,7 +601,7 @@ def _calculate_cexs_elem_mat(this, types, temperature=294.,
nuc = nuclide[1]
sab_tab = sabs[name]
temp_E, temp_xs = calculate_cexs(nuc, 'nuclide', types, T, sab_tab,
cross_sections)
cross_sections, ncrystal_cfg=ncrystal_cfg)
E.append(temp_E)
# Since the energy grids are different, store the cross sections as
# a tabulated function so they can be calculated on any grid needed.