Third step in transitioning to pydantic: Atom Sites

Author: AndrewSazonov

src/easydiffraction/analysis/analysis.py

@@ -15,6 +15,8 @@
 from easydiffraction.analysis.minimizers.minimizer_factory import MinimizerFactory
 from easydiffraction.core.parameters import Descriptor
 from easydiffraction.core.parameters import Parameter
+from easydiffraction.core.parameters2 import DescriptorStr
+from easydiffraction.core.parameters2 import Parameter as Parameter2
 from easydiffraction.core.singletons import ConstraintsHandler
 from easydiffraction.experiments.experiments import Experiments
 from easydiffraction.utils.formatting import paragraph
@@ -51,7 +53,7 @@ def _get_params_as_dataframe(
         rows = []
         for param in params:
             common_attrs = {}
-            if isinstance(param, (Descriptor, Parameter)):
+            if isinstance(param, (Descriptor, Parameter, Parameter2, DescriptorStr)):
                 common_attrs = {
                     'datablock': param.datablock_name,
                     'category': param.category_key,
@@ -62,7 +64,7 @@ def _get_params_as_dataframe(
                     'fittable': False,
                 }
             param_attrs = {}
-            if isinstance(param, Parameter):
+            if isinstance(param, (Parameter, Parameter2)):
                 param_attrs = {
                     'fittable': True,
                     'free': param.free,

src/easydiffraction/core/categories.py

@@ -118,11 +118,13 @@ def __setattr__(self, key: str, value: Any) -> None:
         except AttributeError:
             attr = self._MISSING_ATTR
         # If replacing or assigning any descriptor/parameter instance
-        if isinstance(value, (Descriptor, Parameter)):
+        if isinstance(value, (Descriptor, Parameter, Parameter2, DescriptorStr)):
             value._parent = self
             object.__setattr__(self, key, value)
         # Dealing with existing descriptor/parameter instance
-        elif attr is not self._MISSING_ATTR and isinstance(attr, (Descriptor, Parameter)):
+        elif attr is not self._MISSING_ATTR and isinstance(
+            attr, (Descriptor, Parameter, Parameter2, DescriptorStr)
+        ):
             # Special pre-handling for category entry name attribute
             if key == self._category_entry_attr_name:
                 old_name = self.category_entry_name
@@ -316,7 +318,7 @@ def as_cif(self) -> str:
                 if attr_name.startswith('_'):
                     continue
                 attr_obj = getattr(first_item, attr_name)
-                if not isinstance(attr_obj, (Descriptor, Parameter)):
+                if not isinstance(attr_obj, (Descriptor, Parameter, Parameter2, DescriptorStr)):
                     continue
                 tags = getattr(attr_obj, '_full_cif_names', []) or []
                 if not tags:

src/easydiffraction/core/parameters2.py

@@ -36,9 +36,9 @@ def __init__(self, default: Any):
     def validate(self, name, new, current):
         raise NotImplementedError()
 
-    @property
-    def value_type(self):
-        return type(self.default)
+    # @property
+    # def value_type(self):
+    #    return type(self.default)
 
 
 class RangeValidator(Validator):
@@ -69,9 +69,9 @@ def validate(self, name, new, current):
         log.debug(f'{name} set to validated: {new}.')
         return new
 
-    @property
-    def value_type(self):
-        return float
+    # @property
+    # def value_type(self):
+    #    return float
 
 
 class ListValidator(Validator):
@@ -80,28 +80,52 @@ def __init__(
         allowed_values,
         default=None,
     ):
-        self.allowed_values = allowed_values() if callable(allowed_values) else allowed_values
-        if default is None:
-            default = self.allowed_values[0] if self.allowed_values else None
+        self._allowed_values = allowed_values
+        self._default = default
         super().__init__(default)
 
+    @property
+    def allowed_values(self):
+        return self._allowed_values() if callable(self._allowed_values) else self._allowed_values
+
+    @allowed_values.setter
+    def allowed_values(self, value):
+        self._allowed_values = value
+
+    @property
+    def default(self):
+        return self._default() if callable(self._default) else self._default
+
+    @default.setter
+    def default(self, value):
+        self._default = value
+
     def validate(self, name, new, current):
+        allowed = self.allowed_values
         if current is None and new is None:
+            # log.debug(f"{name} set to default: '{self.default}'.")
+            # return self.default
             log.debug(f"{name} set to default: '{self.default}'.")
-            return self.default
-        if new not in self.allowed_values:
-            new = f"'{new}'" if isinstance(new, str) else new
-            message = f'{new} is not allowed for {name}.'
-            log.warning(message, exc_type=UserWarning)
-            return current if current is not None else self.default
+            return self.default or (allowed[0] if allowed else None)
+        if new not in allowed:
+            # new = f"'{new}'" if isinstance(new, str) else new
+            # message = f'{new} is not allowed for {name}.'
+            # log.warning(message, exc_type=UserWarning)
+            # return current if current is not None else self.default
+            log.warning(f'{new!r} is not allowed for {name}.', exc_type=UserWarning)
+            return (
+                current
+                if current is not None
+                else (self.default or (allowed[0] if allowed else None))
+            )
         log.debug(f"{name} set to validated: '{new}'.")
         return new
 
-    @property
-    def value_type(self):
-        if self.allowed_values:
-            return type(self.allowed_values[0])
-        return str
+    # @property
+    # def value_type(self):
+    #    if self.allowed_values:
+    #        return type(self.allowed_values[0])
+    #    return str
 
 
 class RegexValidator(Validator):