added hexagonal version of snowfall, restructured yaml file

examples/snowfall_example.py

@@ -3,21 +3,15 @@
 from ethz_snow.operatingConditions import OperatingConditions
 
 # define the heat transfer parameters dictionary
-d = {"int": 10, "ext": 100, "s0": 50, "s_sigma_rel": 0}
+d = {"int": 20, "ext": 0, "s0": 50, "s_sigma_rel": 0}
 
 # define the cooling rate profile and holding steps
 c = {"rate": 0.5 / 60, "start": 20, "end": -50}
 h = []
 
 # create an instance of the operating conditions class
-op = OperatingConditions(t_tot=4 * 3600, cooling=c, holding=h)
+op = OperatingConditions(t_tot=3 * 3600, cooling=c, holding=h)
 
 # run a single simulation
-S = Snowfall(
-    k=d, opcond=op, seed_v=0
-)  # seed_v is used to seed the rng for vial-dependent nuc parameters (See Snowflake docs)
+S = Snowfall(k=d, opcond=op, N_vials=(5, 5, 5))
 S.run()
-
-print(S.nucleationTimes())
-print(S.nucleationTemperatures())
-print(S.solidificationTimes())

examples/snowflake_example.py

@@ -3,19 +3,15 @@
 from ethz_snow.operatingConditions import OperatingConditions
 
 # define the heat transfer parameters dictionary
-d = {"int": 10, "ext": 100, "s0": 50, "s_sigma_rel": 0}
+d = {"int": 20, "ext": 0, "s0": 50, "s_sigma_rel": 0}
 
 # define the cooling rate profile and holding steps
 c = {"rate": 0.5 / 60, "start": 20, "end": -50}
 h = []
 
 # create an instance of the operating conditions class
-op = OperatingConditions(t_tot=4 * 3600, cooling=c, holding=h)
+op = OperatingConditions(t_tot=3 * 3600, cooling=c)
 
 # run a single simulation
-S = Snowflake(k=d, opcond=op)
+S = Snowflake(k=d, opcond=op, N_vials=(5, 5, 1))
 S.run()
-
-print(S.nucleationTimes())
-print(S.nucleationTemperatures())
-print(S.solidificationTimes())

examples/snowing_example.py

@@ -1,43 +1,17 @@
-# import modules: Snowing and OperatingConditions
+# import modules
 from ethz_snow.snowing import Snowing
 from ethz_snow.operatingConditions import OperatingConditions
 
 # define the heat transfer parameters dictionary
-d = {"int": 0, "ext": 0, "s0": 50, "s_sigma_rel": 0}
+d = {"int": 20, "ext": 0, "s0": 50, "s_sigma_rel": 0}
 
 # define the cooling rate profile and holding steps
 c = {"rate": 0.5 / 60, "start": 20, "end": -50}
 h = []
 
 # create an instance of the operating conditions class
-op = OperatingConditions(t_tot=4 * 3600, cooling=c, holding=h)
-
+op = OperatingConditions(t_tot=3 * 3600, cooling=c, holding=h)
 
 # run a single spatial simulation
-S_1 = Snowing(k=d, opcond=op, Nrep=1)
-S_1.run()
-
-# show results
-S_1.results
-
-# plot evolutions of temperature and ice mass fraction
-S_1.plot_evolution(what="temperature")
-S_1.plot_evolution(what="ice_mass_fraction")
-
-# get individual arrays
-time = S_1.time
-shelf = S_1.shelfTemp
-temp = S_1.temp
-ice = S_1.iceMassFraction
-
-
-# multiple simulations are run if Nrep > 1
-S = Snowing(k=d, opcond=op, Nrep=50)
+S = Snowing(k=d, opcond=op)
 S.run()
-S.results
-
-# plot
-S.plot_cdf(what="T_nuc")
-S.plot_cdf(what="t_nuc")
-S.plot_cdf(what="t_sol")
-S.plot_cdf(what="t_fr")

src/ethz_snow/config/snowConfig_default.yaml

@@ -1,8 +1,14 @@
-# model dimensionality/temperature resolution within vial (homogeneous, spatial_1D, spatial_2D)
-dimensionality: homogeneous
+# additional parameters for the shelf-scale model (Snowfall and Snowflake modules)
+snowfall_parameters:
+  # arrangment of vials (only for homogeneous dimensionality model)
+  vial_arrangement: square
 
-# freezing configuration to be simulated (shelf, VISF, jacket)
-configuration: shelf
+# additional parameters for the spatial model (Snowing module)
+snowing_parameters:
+  # model dimensionality/temperature resolution within vial (homogeneous, spatial_1D, spatial_2D)
+  dimensionality: spatial_1D
+  # freezing configuration to be simulated (shelf, VISF, jacket)
+  configuration: shelf
 
 # all vial-related parameters
 vial:

src/ethz_snow/constants.py

@@ -146,8 +146,12 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
     height = float(config["vial"]["geometry"]["height"])
     diameter = float(config["vial"]["geometry"]["diameter"])
 
-    dimensionality = str(config["dimensionality"])
-    configuration = str(config["configuration"])
+    # snowing parameters
+    dimensionality = str(config["snowing_parameters"]["dimensionality"])
+    configuration = str(config["snowing_parameters"]["configuration"])
+
+    # snowfall parameters
+    vial_arrangement = str(config["snowfall_parameters"]["vial_arrangement"])
 
     # check configuration
     if configuration not in {"shelf", "VISF", "jacket"}:
@@ -158,6 +162,15 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
             )
         )
 
+    # check vial arrangement
+    if vial_arrangement not in {"hexagonal", "square"}:
+        raise NotImplementedError(
+            (
+                f'Vial arrangment "{vial_arrangement}" '
+                + 'not correctly specified, use "hexagonal" or "square".'
+            )
+        )
+
     # check model dimensionality
     if dimensionality not in {"homogeneous", "spatial_1D", "spatial_2D"}:
         raise NotImplementedError(
@@ -209,6 +222,15 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
             )
         )
 
+    # # vial arrangement is only considered in the homogeneous model
+    # if dimensionality in {"homogeneous", "spatial_1D", "spatial_2D"}:
+    #     print(
+    #         (
+    #             f'WARNING: Vial arrangement "{vial_arrangement}" '
+    #             + "is relevant only for Snowfall and Snowflake simulations."
+    #         )
+    #     )
+
     # volume
     V = A * height
 
@@ -255,11 +277,9 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
     mass_solute = mass * solid_fraction
     mass_water = mass * (1 - solid_fraction)
 
-    # freezing configuration
-    configuration = str(config["configuration"])
-
     constVars = [
         "dimensionality",
+        "vial_arrangement",
         "T_eq",
         "T_eq_l",
         "a",
@@ -291,13 +311,10 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
     ]
 
     # check that spatial model is chosen for VISF
-    if config["configuration"] == "VISF":
-        if config["dimensionality"] == "homogeneous":
+    if configuration == "VISF":
+        if dimensionality == "homogeneous":
             raise NotImplementedError(
-                (
-                    f'For simulating "{config["configuration"]}" '
-                    + "a spatial model is required."
-                )
+                (f'For simulating "{configuration}" ' + "a spatial model is required.")
             )
 
         # set up additional parameters for VISF
@@ -320,13 +337,10 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
         )
 
     # check that spatial model is chosen for jacket
-    elif config["configuration"] == "jacket":
-        if config["dimensionality"] != "spatial_2D":
+    elif configuration == "jacket":
+        if dimensionality != "spatial_2D":
             raise NotImplementedError(
-                (
-                    f'For simulating "{config["configuration"]}" '
-                    + "a 2D model is required."
-                )
+                (f'For simulating "{configuration}" ' + "a 2D model is required.")
             )
 
         # set up additional parameters for jacket-ramped freezing
@@ -336,13 +350,13 @@ def calculateDerived(fpath: Optional[str] = None) -> dict:
         constVars.extend(["lambda_air", "air_gap"])
 
     # warn that cylindrical gemoetry instead of cubic geometry is used for spatial model
-    if config["dimensionality"] != "homogeneous":
-        print(
-            (
-                f'WARNING: For simulating a "{config["dimensionality"]}" '
-                + "model a cylindrical geometry is required. Shape is automatically rewritten to cylinder."
-            )
-        )
+    if dimensionality != "homogeneous":
+        # print(
+        #     (
+        #         f'WARNING: For simulating a "{dimensionality}" '
+        #         + "model a cylindrical geometry is required. Shape is automatically rewritten to cylinder."
+        #     )
+        # )
 
         # this is not a lumped capacitance model
         # effective heat conductivity (for non-homog. vial temps)