Update DCSF results for changing unit cell

ISISNeutronMuon · Feb 24, 2025 · 94956b2 · 94956b2
1 parent 00d07de
commit 94956b2
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Showing 3 changed files with 25 additions and 8 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/CorrelationFramesConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/CorrelationFramesConfigurator.py
@@ -38,6 +38,7 @@ def configure(self, value: tuple[int, int, int, int]):
 
         first, last, step, c_frames = value
         super().configure((first, last, step))
+        self._original_input = value
 
         if c_frames > self["n_frames"]:
             self.error_status = (

diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py
@@ -114,10 +114,18 @@ def test_dcsf(traj_info, qvector_grid):
             if any(key.startswith(j) for j in ["f(q,t)", "s(q,f)"])
         ]
         for key in keys:
-            np.testing.assert_array_almost_equal(
-                actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
-                desired[f"/{key}"],
-            )
+            try:
+                scaling_factor = desired[f"/{key}"].attrs["scaling_factor"]
+            except KeyError:
+                np.testing.assert_array_almost_equal(
+                    actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
+                    desired[f"/{key}"],
+                )
+            else:
+                np.testing.assert_array_almost_equal(
+                    actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
+                    desired[f"/{key}"] * scaling_factor,
+                )
 
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")
@@ -215,10 +223,18 @@ def test_disf(traj_info, qvector_grid):
             i for i in desired.keys() if any([j in i for j in ["f(q,t)", "s(q,f)"]])
         ]
         for key in keys:
-            np.testing.assert_array_almost_equal(
-                actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
-                desired[f"/{key}"],
-            )
+            try:
+                scaling_factor = desired[f"/{key}"].attrs["scaling_factor"]
+            except KeyError:
+                np.testing.assert_array_almost_equal(
+                    actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
+                    desired[f"/{key}"],
+                )
+            else:
+                np.testing.assert_array_almost_equal(
+                    actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
+                    desired[f"/{key}"] * scaling_factor,
+                )
 
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")

diff --git a/MDANSE/Tests/UnitTests/Results/dcsf_short_traj.mda b/MDANSE/Tests/UnitTests/Results/dcsf_short_traj.mda