Merge pull request #44 from FaradayInstitution/issue-26-user-defined-…

…params

Issue 26 user defined params

CHANGELOG.md

@@ -1,5 +1,5 @@
 # Unreleased
-
+- Allow user-defined parameters to be added using the field ["Parameterisation"]["User-defined"] ([#44](https://github.com/pybamm-team/BPX/pull/44))
 - Added validation based on models: SPM, SPMe, DFN ([#34](https://github.com/pybamm-team/BPX/pull/34)). A warning will be produced if the user-defined model type does not match the parameter set (e.g., if the model is `SPM`, but the full DFN model parameters are provided).
 - Added support for well-mixed, blended electrodes that contain more than one active material ([#33](https://github.com/pybamm-team/BPX/pull/33))
 - Added five parametrisation examples (two DFN parametrisation examples from About:Energy open-source release, blended electrode definition, user-defined 0th-order hysteresis, and SPM parametrisation).

bpx/schema.py

@@ -1,9 +1,6 @@
-from typing import List, Literal, Union, Dict
-
+from typing import List, Literal, Union, Dict, get_args
 from pydantic import BaseModel, Field, Extra, root_validator
-
 from bpx import Function, InterpolatedTable
-
 from warnings import warn
 
 FloatFunctionTable = Union[float, Function, InterpolatedTable]
@@ -272,6 +269,30 @@ class ElectrodeBlendedSPM(ContactBase):
     particle: Dict[str, Particle] = Field(alias="Particle")
 
 
+class UserDefined(BaseModel):
+    class Config:
+        extra = Extra.allow
+
+    def __init__(self, **data):
+        """
+        Overwrite the default __init__ to convert strings to Function objects and
+        dicts to InterpolatedTable objects
+        """
+        for k, v in data.items():
+            if isinstance(v, str):
+                data[k] = Function(v)
+            elif isinstance(v, dict):
+                data[k] = InterpolatedTable(**v)
+        super().__init__(**data)
+
+    @root_validator(pre=True)
+    def validate_extra_fields(cls, values):
+        for k, v in values.items():
+            if not isinstance(v, get_args(FloatFunctionTable)):
+                raise TypeError(f"{k} must be of type 'FloatFunctionTable'")
+        return values
+
+
 class Experiment(ExtraBaseModel):
     time: List[float] = Field(
         alias="Time [s]",
@@ -312,6 +333,10 @@ class Parameterisation(ExtraBaseModel):
     separator: Contact = Field(
         alias="Separator",
     )
+    user_defined: UserDefined = Field(
+        None,
+        alias="User-defined",
+    )
 
 
 class ParameterisationSPM(ExtraBaseModel):
@@ -324,6 +349,10 @@ class ParameterisationSPM(ExtraBaseModel):
     positive_electrode: Union[ElectrodeSingleSPM, ElectrodeBlendedSPM] = Field(
         alias="Positive electrode",
     )
+    user_defined: UserDefined = Field(
+        None,
+        alias="User-defined",
+    )
 
 
 class BPX(ExtraBaseModel):

tests/test_schema.py

@@ -258,6 +258,42 @@ def test_validation_data(self):
             },
         }
 
+    def test_user_defined(self):
+        test = copy.copy(self.base)
+        test["Parameterisation"]["User-defined"] = {
+            "a": 1.0,
+            "b": 2.0,
+            "c": 3.0,
+        }
+        obj = parse_obj_as(BPX, test)
+        self.assertEqual(obj.parameterisation.user_defined.a, 1)
+        self.assertEqual(obj.parameterisation.user_defined.b, 2)
+        self.assertEqual(obj.parameterisation.user_defined.c, 3)
+
+    def test_user_defined_table(self):
+        test = copy.copy(self.base)
+        test["Parameterisation"]["User-defined"] = {
+            "a": {
+                "x": [1.0, 2.0],
+                "y": [2.3, 4.5],
+            },
+        }
+        parse_obj_as(BPX, test)
+
+    def test_user_defined_function(self):
+        test = copy.copy(self.base)
+        test["Parameterisation"]["User-defined"] = {"a": "2.0 * x"}
+        parse_obj_as(BPX, test)
+
+    def test_bad_user_defined(self):
+        test = copy.copy(self.base)
+        # bool not allowed type
+        test["Parameterisation"]["User-defined"] = {
+            "bad": True,
+        }
+        with self.assertRaises(ValidationError):
+            parse_obj_as(BPX, test)
+
 
 if __name__ == "__main__":
     unittest.main()