fix the prepare_dataset issue

Hekstra-Lab · Aug 26, 2024 · 92b564c · 92b564c
1 parent 923cc65
commit 92b564c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/SFC_Torch/Fmodel.py b/SFC_Torch/Fmodel.py
@@ -1419,8 +1419,8 @@ def prepare_dataset(self, HKL_attr: str, F_attr: str):
         dataset["L"] = HKL_out[:, 2]
         dataset["FMODEL"] = assert_numpy(F_out_mag)
         dataset["PHIFMODEL"] = assert_numpy(F_out_phase)
-        dataset["FMODEL_COMPLEX"] = assert_numpy(F_out)
         dataset.set_index(["H", "K", "L"], inplace=True)
+        dataset.infer_mtz_dtypes(inplace=True)
         return dataset
 
     def savePDB(self, outname: str):