Add enrichment to calculate impurity conc in core

cfspopcon/algorithms/edge_impurity_concentration.py

@@ -1,14 +1,17 @@
 """Run the two point model with a fixed sheath entrance temperature."""
 
-
+import xarray as xr
 from ..atomic_data import read_atomic_data
 from ..formulas.scrape_off_layer_model import build_L_int_integrator, calc_required_edge_impurity_concentration
 from ..named_options import Impurity
 from ..unit_handling import Unitfull, convert_to_default_units, ureg
 from .algorithm_class import Algorithm
+from ..helpers import extend_impurities_array
 
 RETURN_KEYS = [
     "edge_impurity_concentration",
+    "edge_impurity_concentration_in_core",
+    "impurities",
 ]
 
 
@@ -21,6 +24,8 @@ def run_calc_edge_impurity_concentration(
     upstream_electron_density: Unitfull,
     kappa_e0: Unitfull,
     lengyel_overestimation_factor: Unitfull,
+    edge_impurity_enrichment: Unitfull,
+    impurities: xr.DataArray,
     reference_electron_density: Unitfull = 1.0 * ureg.n20,
     reference_ne_tau: Unitfull = 1.0 * ureg.n20 * ureg.ms,
 ) -> dict[str, Unitfull]:
@@ -36,7 +41,9 @@ def run_calc_edge_impurity_concentration(
         upstream_electron_temp: :term:`glossary link<upstream_electron_temp>`
         upstream_electron_density: :term:`glossary link<upstream_electron_density>`
         kappa_e0: :term:`glossary link<kappa_e0>`
+        impurities: :term:`glossary link<impurities>`
         lengyel_overestimation_factor: :term:`glossary link<lengyel_overestimation_factor>`
+        edge_impurity_enrichment: :term:`glossary link<edge_impurity_enrichment>`
 
     Returns:
         :term:`edge_impurity_concentration`
@@ -61,6 +68,9 @@ def run_calc_edge_impurity_concentration(
         lengyel_overestimation_factor=lengyel_overestimation_factor,
     )
 
+    edge_impurity_concentration_in_core = edge_impurity_concentration / edge_impurity_enrichment
+    impurities = extend_impurities_array(impurities, edge_impurity_species, edge_impurity_concentration_in_core)
+
     local_vars = locals()
     return {key: convert_to_default_units(local_vars[key], key) for key in RETURN_KEYS}
 

cfspopcon/file_io.py

@@ -101,4 +101,4 @@ def write_point_to_file(dataset: xr.Dataset, point_key: str, point_params: dict,
     output_dir.mkdir(parents=True, exist_ok=True)
 
     with open(output_dir / f"{point_key}.json", "w") as file:
-        json.dump(point.to_dict(), file, indent=4)
+        json.dump(point.to_dict(), file, indent=4, sort_keys=True)

cfspopcon/helpers.py

@@ -93,6 +93,9 @@ def extend_impurities_array(array: xr.DataArray, species: Union[str, Impurity],
 
     N.b. You can also 'extend' an empty array, constructed via xr.DataArray()
     """
+    if isinstance(species, xr.DataArray):
+        species = species.item()
+
     if not isinstance(species, Impurity):
         species = Impurity[species.capitalize()]
 

cfspopcon/unit_handling/default_units.py

@@ -135,6 +135,8 @@
     lengyel_overestimation_factor="",
     upstream_electron_density="n19",
     edge_impurity_concentration="",
+    edge_impurity_concentration_in_core="",
+    edge_impurity_enrichment="",
 )
 
 

example_cases/SPARC_PRD/input.yaml

@@ -173,3 +173,5 @@ target_electron_temp: 25.0
 edge_impurity_species: Argon
 # Factor applied to the result of the Lengyel model to give an absolute low-Z impurity concentration.
 lengyel_overestimation_factor: 4.3
+# Ratio of edge impurity concentration in the edge to in the core (c_edge / c_core)
+edge_impurity_enrichment: 5.0