let's say mtz file is more reliable

Hekstra-Lab · Apr 18, 2024 · 91a91f7 · 91a91f7
1 parent e9ff58b
commit 91a91f7
Showing 1 changed file with 2 additions and 1 deletion.
diff --git 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