Convert impurity radiation data structure to dataclass

examples/single_model_evaluation.ex.py

@@ -51,7 +51,7 @@
 # Print initial values of interest
 def print_values():
     print(
-        f"W frac = {data_structure.impurity_radiation_module.f_nd_impurity_electron_array[13]:.3e}"
+        f"W frac = {single_run.data.impurity_radiation.f_nd_impurity_electron_array[13]:.3e}"
     )
     print(f"p_plasma_rad_mw = {data_structure.physics_variables.p_plasma_rad_mw:.3e}")
     print(
@@ -65,7 +65,7 @@ def print_values():
 # Now try increasing the tungsten impurity fraction to see if there's a change in the divertor power.
 
 # %%
-data_structure.impurity_radiation_module.f_nd_impurity_electron_array[13] = 5.0e-5
+single_run.data.impurity_radiation.f_nd_impurity_electron_array[13] = 5.0e-5
 single_run.models.physics.run()
 print_values()
 
@@ -90,9 +90,7 @@ def run_impurities(w_imp_fracs):
     # Loop over W impurity values, evaluate model and store responses at each point
     for i, imp_frac in enumerate(w_imp_fracs):
         # Set W impurity fraction, then run physics model
-        data_structure.impurity_radiation_module.f_nd_impurity_electron_array[13] = (
-            imp_frac
-        )
+        single_run.data.impurity_radiation.f_nd_impurity_electron_array[13] = imp_frac
         single_run.models.physics.run()
 
         # Evaluate constraint equation 15 (L-H threshold constraint)

process/core/init.py

@@ -16,9 +16,7 @@
 from process.core.log import logging_model_handler
 from process.core.solver import iteration_variables
 from process.core.solver.constraints import ConstraintManager
-from process.data_structure.impurity_radiation_module import (
-    init_impurity_radiation_module,
-)
+from process.data_structure.impurity_radiation_variables import N_IMPURITIES
 from process.data_structure.physics_variables import (
     init_physics_module,
     init_physics_variables,
@@ -241,7 +239,6 @@ def init_all_module_vars():
     logging_model_handler.clear_logs()
     data_structure.numerics.init_numerics()
     data_structure.global_variables.init_global_variables()
-    init_impurity_radiation_module()
     init_physics_module()
     init_physics_variables()
     init_scan_variables()
@@ -355,16 +352,16 @@ def check_process(inputs, data):  # noqa: ARG001
         data.buildings.triv = 0.0
         data.heat_transport.p_tritium_plant_electric_mw = 0.0
 
-    if data_structure.impurity_radiation_module.f_nd_impurity_electrons[1] != 0.1:  # noqa: RUF069
+    if data.impurity_radiation.f_nd_impurity_electrons[1] != 0.1:  # noqa: RUF069
         raise ProcessValidationError(
             "The thermal alpha/electron density ratio should be controlled using f_nd_alpha_electron (itv 109) and not f_nd_impurity_electrons(2)."
             "f_nd_impurity_electrons(2) should be removed from the input file, or set to the default value 0.1D0."
         )
 
     # Impurity fractions
-    for imp in range(data_structure.impurity_radiation_module.N_IMPURITIES):
-        data_structure.impurity_radiation_module.f_nd_impurity_electron_array[imp] = (
-            data_structure.impurity_radiation_module.f_nd_impurity_electrons[imp]
+    for imp in range(N_IMPURITIES):
+        data.impurity_radiation.f_nd_impurity_electron_array[imp] = (
+            data.impurity_radiation.f_nd_impurity_electrons[imp]
         )
 
     # Stop the run if oacdcp is used as an optimisation variable

process/core/input.py

@@ -16,6 +16,7 @@
     ProcessValueError,
 )
 from process.core.solver.constraints import ConstraintManager
+from process.data_structure.impurity_radiation_variables import N_IMPURITIES
 from process.data_structure.pfcoil_variables import N_PF_GROUPS_MAX
 
 if TYPE_CHECKING:
@@ -143,10 +144,10 @@ def __post_init__(self):
         data_structure.physics_variables, float, range=(0.0, 1.0)
     ),
     "radius_plasma_core_norm": InputVariable(
-        data_structure.impurity_radiation_module, float, range=(0.0, 1.0)
+        "impurity_radiation", float, range=(0.0, 1.0)
     ),
     "f_p_plasma_core_rad_reduction": InputVariable(
-        data_structure.impurity_radiation_module, float, range=(0.0, 1.0)
+        "impurity_radiation", float, range=(0.0, 1.0)
     ),
     "c_beta": InputVariable(data_structure.physics_variables, float, range=(0.0, 1.0)),
     "csawth": InputVariable(data_structure.physics_variables, float, range=(0.0, 10.0)),
@@ -185,9 +186,7 @@ def __post_init__(self):
         data_structure.physics_variables, float, range=(-1.0, 5.0)
     ),
     # TODO: does f_nd_impurity_electrons require an additional range?
-    "f_nd_impurity_electrons": InputVariable(
-        data_structure.impurity_radiation_module, float, array=True
-    ),
+    "f_nd_impurity_electrons": InputVariable("impurity_radiation", float, array=True),
     "fkzohm": InputVariable(data_structure.physics_variables, float, range=(0.5, 2.0)),
     "abktflnc": InputVariable("costs", float, range=(0.1, 100.0)),
     "adivflnc": InputVariable("costs", float, range=(0.1, 100.0)),
@@ -1379,7 +1378,7 @@ def __post_init__(self):
     "impvardiv": InputVariable(
         "reinke",
         int,
-        choices=range(3, data_structure.impurity_radiation_module.N_IMPURITIES + 1),
+        choices=range(3, N_IMPURITIES + 1),
     ),
     "j_pf_coil_wp_peak": InputVariable("pf_coil", float, array=True),
     "ixc": InputVariable(

process/core/io/mfile/base.py

@@ -597,7 +597,7 @@ def get_mfile_initial_ixc_values(file_path: Path, data: DataStructure):
     """
     from process.main import SingleRun  # noqa:PLC0415
 
-    SingleRun(file_path.as_posix())
+    SingleRun(file_path.as_posix(), data_structure=data)
     iteration_variables.load_iteration_variables(data)
 
     iteration_variable_names = []

process/core/io/plot/summary.py

@@ -21,7 +21,7 @@
 from process.core import constants
 from process.core.io.mfile import MFile, MFileErrorClass
 from process.core.solver.objectives import OBJECTIVE_NAMES
-from process.data_structure import impurity_radiation_module
+from process.data_structure.impurity_radiation_variables import N_IMPURITIES
 from process.data_structure.pfcoil_variables import NFIXMX
 from process.models.build import Build
 from process.models.geometry.blanket import (
@@ -12878,7 +12878,7 @@ def plot_ion_charge_profile(axis: plt.Axes, mfile: MFile, scan: int):
 
     n_charge_plasma_profile = []
     avg_ionisation_percentages = []
-    for imp in range(impurity_radiation_module.N_IMPURITIES):
+    for imp in range(N_IMPURITIES):
         if imp_frac[imp] > 1.0e-30:
             profile = [
                 mfile.get(f"n_charge_plasma_profile{imp}_{i}", scan=scan)

process/core/model.py

@@ -16,6 +16,7 @@
 from process.data_structure.fwbs_variables import FWBSData
 from process.data_structure.heat_transport_variables import HeatTransportData
 from process.data_structure.ife_variables import IFEData
+from process.data_structure.impurity_radiation_variables import ImpurityRadiationData
 from process.data_structure.neoclassics_variables import NeoclassicsData
 from process.data_structure.pf_power_variables import PFPowerData
 from process.data_structure.pfcoil_variables import PFCoilData
@@ -63,6 +64,7 @@ class DataStructure:
     stellarator_config: StellaratorConfigData = initialise_later
     pf_power: PFPowerData = initialise_later
     neoclassics: NeoclassicsData = initialise_later
+    impurity_radiation: ImpurityRadiationData = initialise_later
 
     def __post_init__(self):
         for f in fields(self):

process/core/scan.py

@@ -17,7 +17,6 @@
 from process.core.solver.solver_handler import SolverHandler
 from process.data_structure import (
     global_variables,
-    impurity_radiation_module,
     numerics,
     physics_variables,
     rebco_variables,
@@ -1119,7 +1118,7 @@ def scan_select(self, nwp, swp, iscn):
             case 28:
                 physics_variables.b_plasma_toroidal_on_axis = swp[iscn - 1]
             case 29:
-                impurity_radiation_module.radius_plasma_core_norm = swp[iscn - 1]
+                self.data.impurity_radiation.radius_plasma_core_norm = swp[iscn - 1]
             case 31:
                 self.data.constraints.f_alpha_energy_confinement_min = swp[iscn - 1]
             case 32:
@@ -1133,9 +1132,9 @@ def scan_select(self, nwp, swp, iscn):
             case 41:
                 self.data.build.dr_blkt_outboard = swp[iscn - 1]
             case 42:
-                impurity_radiation_module.f_nd_impurity_electrons[8] = swp[iscn - 1]
-                impurity_radiation_module.f_nd_impurity_electron_array[8] = (
-                    impurity_radiation_module.f_nd_impurity_electrons[8]
+                self.data.impurity_radiation.f_nd_impurity_electrons[8] = swp[iscn - 1]
+                self.data.impurity_radiation.f_nd_impurity_electron_array[8] = (
+                    self.data.impurity_radiation.f_nd_impurity_electrons[8]
                 )
             case 44:
                 tfcoil_variables.sig_tf_case_max = swp[iscn - 1]
@@ -1148,9 +1147,9 @@ def scan_select(self, nwp, swp, iscn):
             case 49:
                 tfcoil_variables.n_tf_wp_layers = int(swp[iscn - 1])
             case 50:
-                impurity_radiation_module.f_nd_impurity_electrons[12] = swp[iscn - 1]
-                impurity_radiation_module.f_nd_impurity_electron_array[12] = (
-                    impurity_radiation_module.f_nd_impurity_electrons[12]
+                self.data.impurity_radiation.f_nd_impurity_electrons[12] = swp[iscn - 1]
+                self.data.impurity_radiation.f_nd_impurity_electron_array[12] = (
+                    self.data.impurity_radiation.f_nd_impurity_electrons[12]
                 )
             case 51:
                 physics_variables.f_p_div_lower = swp[iscn - 1]

process/core/solver/iteration_variables.py

@@ -125,95 +125,95 @@ class IterationVariable:
     122: IterationVariable("f_a_cs_turn_steel", "pf_coil", 0.001, 0.950),
     125: IterationVariable(
         "f_nd_impurity_electrons(03)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=2,
     ),
     126: IterationVariable(
         "f_nd_impurity_electrons(04)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=3,
     ),
     127: IterationVariable(
         "f_nd_impurity_electrons(05)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=4,
     ),
     128: IterationVariable(
         "f_nd_impurity_electrons(06)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=5,
     ),
     129: IterationVariable(
         "f_nd_impurity_electrons(07)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=6,
     ),
     130: IterationVariable(
         "f_nd_impurity_electrons(08)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=7,
     ),
     131: IterationVariable(
         "f_nd_impurity_electrons(09)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=8,
     ),
     132: IterationVariable(
         "f_nd_impurity_electrons(10)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=9,
     ),
     133: IterationVariable(
         "f_nd_impurity_electrons(11)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=10,
     ),
     134: IterationVariable(
         "f_nd_impurity_electrons(12)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=11,
     ),
     135: IterationVariable(
         "f_nd_impurity_electrons(13)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",
         array_index=12,
     ),
     136: IterationVariable(
         "f_nd_impurity_electrons(14)",
-        data_structure.impurity_radiation_module,
+        "impurity_radiation",
         1e-8,
         0.01,
         target_name="f_nd_impurity_electron_array",

process/data_structure/__init__.py

@@ -14,7 +14,7 @@
     global_variables,
     heat_transport_variables,
     ife_variables,
-    impurity_radiation_module,
+    impurity_radiation_variables,
     neoclassics_variables,
     numerics,
     pf_power_variables,
@@ -52,7 +52,7 @@
     "global_variables",
     "heat_transport_variables",
     "ife_variables",
-    "impurity_radiation_module",
+    "impurity_radiation_variables",
     "neoclassics_variables",
     "numerics",
     "pf_power_variables",