fixed EISF and updated test to fix cases when the partial were not sc…

…aled
ISISNeutronMuon · Feb 14, 2025 · 0295d19 · 0295d19
1 parent 74726fa
commit 0295d19
Show file tree

Hide file tree

Showing 4 changed files with 19 additions and 12 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py
@@ -205,7 +205,6 @@ def finalize(self):
             self._outputData,
             weight_dict,
             "eisf_%s",
-            update_partials=False,
         )
 
         self._outputData.write(

diff --git a/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py b/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py
@@ -158,14 +158,14 @@ def parameters():
     for jt in [
         # "AngularCorrelation",
         # "GeneralAutoCorrelationFunction",
-        ("DensityOfStates", ["dos", "vacf"]),
-        ("MeanSquareDisplacement", ["msd"]),
-        ("VelocityAutoCorrelationFunction", ["vacf"]),
-        ("VanHoveFunctionDistinct", ["g(r,t)"]),
-        ("VanHoveFunctionSelf", ["g(r,t)"]),
+        ("DensityOfStates", ["dos", "vacf"], True),
+        ("MeanSquareDisplacement", ["msd"], False),
+        ("VelocityAutoCorrelationFunction", ["vacf"], False),
+        ("VanHoveFunctionDistinct", ["g(r,t)"], False),
+        ("VanHoveFunctionSelf", ["g(r,t)"], True),
         # "OrderParameter",
-        ("PositionAutoCorrelationFunction", ["pacf"]),
-        ("PositionPowerSpectrum", ["pacf", "pps"]),
+        ("PositionAutoCorrelationFunction", ["pacf"], False),
+        ("PositionPowerSpectrum", ["pacf", "pps"], True),
     ]:
         for rm in [("single-core", 1), ("multicore", -4)]:
             for of in ["MDAFormat", "TextFormat"]:
@@ -192,9 +192,13 @@ def test_dynamics_analysis(
         with h5py.File(temp_name + ".mda") as actual, h5py.File(result_file) as desired:
             keys = [i for i in desired.keys() if any([j in i for j in job_info[1]])]
             for key in keys:
+                # reference results may or may not have been scaled
+                if job_info[2]:
+                    scale_factor = actual[f"/{key}"].attrs["scaling_factor"]
+                else:
+                    scale_factor = 1
                 np.testing.assert_array_almost_equal(
-                    actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
-                    desired[f"/{key}"],
+                    actual[f"/{key}"] * scale_factor, desired[f"/{key}"],
                 )
 
         os.remove(temp_name + ".mda")

diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py
@@ -154,9 +154,9 @@ def test_ccf(traj_info, qvector_grid):
             i for i in desired.keys() if any([j in i for j in ["J(q,f)", "j(q,t)"]])
         ]
         for key in keys:
+            # reference results were not rescaled
             np.testing.assert_array_almost_equal(
-                actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
-                desired[f"/{key}"],
+                actual[f"/{key}"], desired[f"/{key}"],
             )
 
     os.remove(temp_name + ".mda")

diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataPlotter.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataPlotter.py
@@ -77,6 +77,8 @@ def add_dataset(self, dataset: SingleDataset):
             return
         self._model.add_dataset(dataset)
         self._selection_viewer.resizeColumnsToContents()
+        for col_num in range(4, 10):
+            self._selection_viewer.hideColumn(col_num)
 
     @Slot()
     def new_plot(self):
@@ -154,4 +156,6 @@ def clear(self):
         if self._model is None:
             return
         self._model.clear()
+        for col_num in range(4, 10):
+            self._selection_viewer.hideColumn(col_num)
         LOG.info("Cleared the plot")