Merge pull request #166 from easyscience/develop

Release: merge develop into master

Author: henrikjacobsenfys

src/easydynamics/sample_model/components/mixins.py

@@ -74,7 +74,8 @@ def _create_area_parameter(
                 stacklevel=3,
             )
         else:
-            area.min = minimum_area
+            if area.min < minimum_area:
+                area.min = minimum_area
 
         return area
 
@@ -130,7 +131,7 @@ def _create_center_parameter(
                 raise ValueError('center must be None, a finite number or a Parameter')
 
             center = Parameter(name=name + ' center', value=float(center), unit=unit)
-        if enforce_minimum_center:
+        if enforce_minimum_center and center.min < DHO_MINIMUM_CENTER:
             center.min = DHO_MINIMUM_CENTER
         return center
 
@@ -192,6 +193,7 @@ def _create_width_parameter(
                 raise ValueError(
                     f'The {param_name} of a {self.__class__.__name__} must be greater than zero.'
                 )
-            width.min = minimum_width
+            if width.min < minimum_width:
+                width.min = minimum_width
 
         return width

tests/unit/easydynamics/sample_model/components/test_gaussian.py

@@ -197,20 +197,32 @@ def test_convert_unit(self, gaussian: Gaussian):
         assert gaussian.width.value == pytest.approx(0.6 * 1e3)
 
     def test_copy(self, gaussian: Gaussian):
-        # WHEN THEN
+        # WHEN
+        gaussian.area.min = 0.5
+        gaussian.width.min = 0.1
+        gaussian.area.fixed = True
+        gaussian.area.max = 5.0
+
+        # THEN
         gaussian_copy = copy(gaussian)
         # EXPECT
         assert gaussian_copy is not gaussian
         assert gaussian_copy.display_name == gaussian.display_name
 
         assert gaussian_copy.area.value == gaussian.area.value
         assert gaussian_copy.area.fixed == gaussian.area.fixed
+        assert gaussian_copy.area.min == gaussian.area.min
+        assert gaussian_copy.area.max == gaussian.area.max
 
         assert gaussian_copy.center.value == gaussian.center.value
         assert gaussian_copy.center.fixed == gaussian.center.fixed
+        assert gaussian_copy.center.min == gaussian.center.min
+        assert gaussian_copy.center.max == gaussian.center.max
 
         assert gaussian_copy.width.value == gaussian.width.value
         assert gaussian_copy.width.fixed == gaussian.width.fixed
+        assert gaussian_copy.width.min == gaussian.width.min
+        assert gaussian_copy.width.max == gaussian.width.max
 
         assert gaussian_copy.unit == gaussian.unit
 

tests/unit/easydynamics/sample_model/test_component_collection.py

@@ -475,9 +475,17 @@ def test_from_dict(self, component_collection):
     def test_copy(self, component_collection):
         # WHEN
         component_collection.temperature = 300
+        component_collection.components[0].area.min = 0.5
+        component_collection.components[0].area.fixed = True
+        component_collection.components[0].area.max = 5.0
+        component_collection.components[1].width.min = 0.1
+        component_collection.components[1].width.fixed = True
+        component_collection.components[1].width.max = 2.0
+
+        # THEN
         model_copy = copy(component_collection)
 
-        # THEN: collection-level checks
+        # EXPECT collection-level checks
         assert model_copy is not component_collection
         assert model_copy.display_name == component_collection.display_name
         assert len(model_copy.components) == len(component_collection.components)