diff --git a/openmc/material.py b/openmc/material.py index 15d1f8ac9a..de4a22cb8e 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -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))