check for non-zero abs charge before scaling

cmelab · Aug 30, 2023 · 0f2ec45 · 0f2ec45
1 parent 3081355
commit 0f2ec45
Showing 1 changed file with 5 additions and 2 deletions.
diff --git a/hoomd_organics/base/system.py b/hoomd_organics/base/system.py
@@ -275,8 +275,11 @@ def _scale_charges(self):
         )
         net_charge = sum(charges)
         abs_charge = sum(abs(charges))
-        for site in self.gmso_system.sites:
-            site.charge -= abs(site.charge) * (net_charge / abs_charge)
+        if abs_charge != 0:
+            for site in self.gmso_system.sites:
+                site.charge -= abs(site.charge if site.charge else 0) * (
+                    net_charge / abs_charge
+                )
 
     def to_gsd(self, file_name):
         with gsd.hoomd.open(file_name, "wb") as traj: