feat: evaluate model with placeholder profile

Author: ycexiao

src/diffpy/apps/refinebase/refinement_server.py

@@ -300,9 +300,39 @@ async def set_model_equation(
 async def get_model_evaluation(
     model_name: Annotated[str, "Name of the parametric model"],
     data_path: Annotated[str, "Path to the data to retrieve"],
+    xmin: Annotated[
+        float | None,
+        (
+            "Minimum x value for the evaluation "
+            "if the profile is not set for the model"
+        ),
+    ] = None,
+    xmax: Annotated[
+        float | None,
+        (
+            "Maximum x value for the evaluation "
+            "if the profile is not set for the model"
+        ),
+    ] = None,
+    dx: Annotated[
+        float | None,
+        (
+            "Step size for the evaluation "
+            "if the profile is not set for the model"
+        ),
+    ] = None,
+    xname: Annotated[
+        str,
+        (
+            "Name of the x variable for the evaluation "
+            "if the profile is not set for the model"
+        ),
+    ] = "r",
 ) -> str:
     """Get the current evaluation of a parametric model."""
-    evaluation = session.get_model_evaluation(model_name=model_name).tolist()
+    evaluation = session.get_model_evaluation(
+        model_name=model_name, xmin=xmin, xmax=xmax, dx=dx, xname=xname
+    ).tolist()
     with open(data_path, "w") as f:
         json.dump(evaluation, f)
     return (
@@ -311,6 +341,17 @@ async def get_model_evaluation(
     )
 
 
+@mcp.tool()
+@tool_errors
+async def set_model_profile(
+    model_name: Annotated[str, "Name of the parametric model"],
+    profile_name: Annotated[str, "Name of the profile to set on the model"],
+) -> str:
+    """Set the profile for a parametric model in the refinement session."""
+    session.set_model_profile(model_name, profile_name)
+    return f"Profile {profile_name} set for model {model_name} successfully."
+
+
 @mcp.tool()
 @tool_errors
 async def get_model_residual(

src/diffpy/apps/refinebase/refinement_session.py

@@ -247,13 +247,36 @@ def get_model_residual(self, model_name: str):
             )
         return model.residual()
 
-    def get_model_evaluation(self, model_name: str):
+    def get_model_evaluation(
+        self, model_name: str, xmin=None, xmax=None, dx=None, xname="r"
+    ):
         model = self._get_model(model_name)
         if not hasattr(model, "evaluate"):
             raise ValueError(
                 f"Model '{model_name}' does not have an evaluate method."
             )
-        return model.evaluate()
+        if not (
+            hasattr(model, "calc_obj")
+            and hasattr(model.calc_obj, "profile")
+            and model.calc_obj.profile is not None
+        ):
+            profile = Profile()
+            if isinstance(model.calc_obj, FitContribution):
+                profile.set_observed_profile(
+                    xobs=numpy.arange(xmin, xmax, dx),
+                    yobs=numpy.zeros_like(numpy.arange(xmin, xmax, dx)),
+                    xname=xname,
+                )
+            else:
+                # PDFGenerator uses profile.x, so it doesn't accept xname
+                profile.set_observed_profile(
+                    xobs=numpy.arange(xmin, xmax, dx),
+                    yobs=numpy.zeros_like(numpy.arange(xmin, xmax, dx)),
+                )
+            model.set_profile(profile)
+        ycalc = model.evaluate()
+        model.calc_obj.profile = None
+        return ycalc
 
     def constrain_pdf_model_space_group_symmetry(
         self, model_name, space_group=None