From 92b564c45a08d6cb54507cb527ff38658fad0261 Mon Sep 17 00:00:00 2001 From: minhuanli Date: Mon, 26 Aug 2024 17:38:29 -0400 Subject: [PATCH] fix the prepare_dataset issue --- SFC_Torch/Fmodel.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/SFC_Torch/Fmodel.py b/SFC_Torch/Fmodel.py index 2a08a8c..6ef53a3 100644 --- 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):