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cctbx · Mar 25, 2024 · 7c1c51f · 7c1c51f
1 parent 94bc383
commit 7c1c51f
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/mmtbx/hydrogens/reduce_hydrogen.py b/mmtbx/hydrogens/reduce_hydrogen.py
@@ -331,6 +331,7 @@ def run(self):
 #        restraint_objects = ro,
 #        log               = null_out())
 
+    # TODO: this should be ideally done *after* reduce optimization
     if not self.exclude_water:
       self.model.add_hydrogens(1., occupancy=0.)