From 91a91f72f39c7df1573f34242245c30e01ab45c9 Mon Sep 17 00:00:00 2001 From: minhuanli Date: Wed, 17 Apr 2024 22:03:26 -0400 Subject: [PATCH] let's say mtz file is more reliable --- SFC_Torch/Fmodel.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/SFC_Torch/Fmodel.py b/SFC_Torch/Fmodel.py index ab32717..d15ae5f 100644 --- a/SFC_Torch/Fmodel.py +++ b/SFC_Torch/Fmodel.py @@ -282,7 +282,8 @@ def init_mtz(self, mtzdata, N_bins, expcolumns, set_experiment, freeflag, testse mtz_reference.cell == self.unit_cell ) except: - print("Unit cell from mtz file does not match that in PDB file! Using the cell info from PDB file!") + print("Unit cell from mtz file does not match that in PDB file! Using the cell info from MTZ file!") + self.unit_cell = mtz_reference.cell assert mtz_reference.spacegroup.hm == self.space_group.hm, "Space group from mtz file does not match that in PDB file!" # type: ignore self.Hasu_array = generate_reciprocal_asu( self.unit_cell, self.space_group, self.dmin, anomalous=self.anomalous