fixed ccf and dcsf

ISISNeutronMuon · Mar 3, 2025 · 8b5f894 · 8b5f894
1 parent 4eeec61
commit 8b5f894
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Showing 9 changed files with 5 additions and 5 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py
@@ -376,8 +376,8 @@ def finalize(self):
             at1, at2 = pair
             ni = nAtomsPerElement[at1]
             nj = nAtomsPerElement[at2]
-            self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / ni * nj
-            self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / ni * nj
+            self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / (ni * nj)
+            self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / (ni * nj)
             self._outputData[f"J(q,f)_long_{pair_str}"][:] = get_spectrum(
                 self._outputData[f"j(q,t)_long_{pair_str}"],
                 self.configuration["instrument_resolution"]["time_window"],

diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
@@ -261,7 +261,7 @@ def finalize(self):
             pair_str = "".join(map(str, pair))
             ni = nAtomsPerElement[pair[0]]
             nj = nAtomsPerElement[pair[1]]
-            norm = n_tot / ni * nj
+            norm = n_tot / (ni * nj)
             self._outputData[f"f(q,t)_{pair_str}"] *= norm
             self._outputData[f"s(q,f)_{pair_str}"][:] = get_spectrum(
                 self._outputData[f"f(q,t)_{pair_str}"],

diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py
@@ -155,9 +155,9 @@ 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_allclose(
-                actual[f"/{key}"], desired[f"/{key}"],
+                actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"],
+                desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"],
             )
 
     os.remove(temp_name + ".mda")

diff --git a/MDANSE/Tests/UnitTests/Results/ccf_com_traj.mda b/MDANSE/Tests/UnitTests/Results/ccf_com_traj.mda
diff --git a/MDANSE/Tests/UnitTests/Results/ccf_mdmc_traj.mda b/MDANSE/Tests/UnitTests/Results/ccf_mdmc_traj.mda
diff --git a/MDANSE/Tests/UnitTests/Results/ccf_short_traj.mda b/MDANSE/Tests/UnitTests/Results/ccf_short_traj.mda
diff --git a/MDANSE/Tests/UnitTests/Results/dcsf_com_traj.mda b/MDANSE/Tests/UnitTests/Results/dcsf_com_traj.mda
diff --git a/MDANSE/Tests/UnitTests/Results/dcsf_mdmc_traj.mda b/MDANSE/Tests/UnitTests/Results/dcsf_mdmc_traj.mda
diff --git a/MDANSE/Tests/UnitTests/Results/dcsf_short_traj.mda b/MDANSE/Tests/UnitTests/Results/dcsf_short_traj.mda