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Use new NCrystal getFlattenedComposition method to better support more complicated materials

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This commit is contained in:
Thomas Kittelmann 2022-10-20 13:25:05 +02:00
parent 52ee2c37ce
commit a5b811ec89
1 changed files with 46 additions and 17 deletions
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63
openmc/material.py
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@ -335,15 +335,23 @@ class Material(IDManagerMixin):
return material
@classmethod
def from_ncrystal(cls, cfg):
"""Create material from NCrystal configuration string
Density is set from the NCrystal value,
and material temperature from the configuration string.
def from_ncrystal(cls, cfg, material_id=None, name=''):
"""Create material from NCrystal configuration string. Density,
temperature, and material composition, and (ultimately) thermal neutron
scattering, will be automatically be provided by NCrystal based on this
string. The name and material_id parameters are simply passed on to the
Material constructor.
Parameters
----------
cfg : str
NCrystal configuration string
material_id : int, optional
Unique identifier for the material. If not specified, an identifier will
automatically be assigned.
name : str, optional
Name of the material. If not specified, the name will be the empty
string.
Returns
-------
@ -353,22 +361,43 @@ class Material(IDManagerMixin):
"""
import NCrystal
nc_mat = NCrystal.createInfo(cfg)
nc_comp = nc_mat.getComposition()
def openmc_natabund( Z ):
#nc_mat.getFlattenedComposition might need natural abundancies.
#This call-back function is used so NCrystal can flatten composition
#using OpenMC's natural abundancies. In practice this function will
#only get invoked in the unlikely case where a material is specified
#by referring both to natural elements and specific isotopes of the
#same element.
elem_name = openmc.data.ATOMIC_SYMBOL.get( Z, None )
if not elem_name:
raise ValueError( f'Element with Z={Z} is not known' )
l = []
for iso_name,abund in openmc.data.isotopes( elem_name ):
l.append( ( int(iso_name[ len(elem_name) : ]), abund ) )
return l
flat_compos = nc_mat.getFlattenedComposition( preferNaturalElements = True,
naturalAbundProvider = openmc_natabund )
# Create the Material
material = cls()
material = cls( material_id = material_id,
name = name,
temperature = nc_mat.getTemperature() )
for frac, atom in nc_comp:
if not atom.isNaturalElement():
raise ValueError('NCrystal-OpenMC interface only works with natural elements for now.')
material.add_element(atom.elementName(), frac, 'ao')
for Z, A_vals in flat_compos:
elemname = openmc.data.ATOMIC_SYMBOL.get(Z,None)
if not elemname:
raise ValueError(f'Element with Z={Z} is not known')
for A, frac in A_vals:
if A:
material.add_nuclide( elemname + str(A), frac, 'ao' )
else:
material.add_element( elemname, frac, 'ao' )
material._ncrystal_cfg = cfg
material._density_units = "g/cm3"
material._density = nc_mat.getDensity()
material.temperature = nc_mat.getTemperature()
material.set_density( 'g/cm3', nc_mat.getDensity() )
material._ncrystal_cfg = NCrystal.normaliseCfg( cfg )
return material
@ -1186,7 +1215,7 @@ class Material(IDManagerMixin):
if self._sab:
raise ValueError("NCrystal materials are not compatible with S(a,b).")
if self._macroscopic is not None:
raise ValueError("NCrystal materials are not compatible macroscopic cross sections.")
raise ValueError("NCrystal materials are not compatible with macroscopic cross sections.")
element.set("cfg", str(self._ncrystal_cfg))