Adds ORSO validation tests (#155)

* Adds ORSO validation tests

* Addresses review comments

* Adds orso script

Author: DrPaulSharp

RATapi/inputs.py

@@ -193,10 +193,16 @@ def make_problem(project: RATapi.Project) -> ProblemDefinition:
     # Get details of defined layers
     layer_details = []
     for layer in project.layers:
-        layer_params = [
-            project.parameters.index(getattr(layer, attribute), True)
-            for attribute in list(RATapi.models.Layer.model_fields.keys())[1:-2]
-        ]
+        if project.absorption:
+            layer_params = [
+                project.parameters.index(getattr(layer, attribute), True)
+                for attribute in list(RATapi.models.AbsorptionLayer.model_fields.keys())[1:-2]
+            ]
+        else:
+            layer_params = [
+                project.parameters.index(getattr(layer, attribute), True)
+                for attribute in list(RATapi.models.Layer.model_fields.keys())[1:-2]
+            ]
         layer_params.append(project.parameters.index(layer.hydration, True) if layer.hydration else float("NaN"))
         layer_params.append(hydrate_id[layer.hydrate_with])
 

RATapi/models.py

@@ -516,7 +516,7 @@ class AbsorptionLayer(RATModel, populate_by_name=True):
     name: str = Field(default_factory=lambda: f"New Layer {next(layer_number)}", min_length=1)
     thickness: str
     SLD_real: str = Field(validation_alias="SLD")
-    SLD_imaginary: str = ""
+    SLD_imaginary: str
     roughness: str
     hydration: str = ""
     hydrate_with: Hydration = Hydration.BulkOut
@@ -557,6 +557,20 @@ class Parameter(RATModel):
 
     show_priors: bool = False
 
+    def model_post_init(self, __context: Any) -> None:
+        """Apply parameter value to limits if they are not set."""
+        if "value" in self.model_fields_set:
+            if self.value > 0.0:
+                if "max" not in self.model_fields_set:
+                    self.max = self.value
+                if "min" not in self.model_fields_set:
+                    self.min = self.value
+            elif self.value < 0.0:
+                if "min" not in self.model_fields_set:
+                    self.min = self.value
+                if "max" not in self.model_fields_set:
+                    self.max = self.value
+
     @model_validator(mode="after")
     def check_min_max(self) -> "Parameter":
         """Ensure the maximum value of a parameter is greater than the minimum."""

RATapi/project.py

@@ -529,7 +529,9 @@ def set_absorption(self) -> "Project":
         handle = self.layers._class_handle.__name__
         if self.absorption and handle == "Layer":
             for layer in self.layers:
-                layer_list.append(RATapi.models.AbsorptionLayer(**layer.model_dump()))
+                layer_params = layer.model_dump()
+                layer_params["SLD_imaginary"] = ""
+                layer_list.append(RATapi.models.AbsorptionLayer(**layer_params))
             self.layers.data = layer_list
             self.layers._class_handle = RATapi.models.AbsorptionLayer
         elif not self.absorption and handle == "AbsorptionLayer":

RATapi/utils/enums.py

@@ -157,7 +157,6 @@ class Languages(RATEnum):
 class Hydration(RATEnum):
     """Options for the 'hydrate with' parameter of a Layer."""
 
-    None_ = "none"
     BulkIn = "bulk in"
     BulkOut = "bulk out"