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fix: prevent division by zero in charge corrections #452

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diogomart merged 1 commit into from
Feb 24, 2026
Merged

fix: prevent division by zero in charge corrections #452

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7 changes: 5 additions & 2 deletions meeko/polymer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -562,8 +562,11 @@ def divide_int_gracefully(integer, weights, allow_equal_weights_to_differ=False)
raise ValueError("weights must be numeric and non-negative")
if type(integer) is not int:
raise ValueError("integer must be integer")
inv_total_weight = 1.0 / sum(weights)
shares = [w * inv_total_weight for w in weights] # normalize
if sum(weights) < np.finfo(np.float32).eps:
shares = [1.0 / len(weights) for _ in weights]
else:
inv_total_weight = 1.0 / sum(weights)
shares = [w * inv_total_weight for w in weights] # normalize
result = [_snap_to_int(integer * s, tolerance=0.5) for s in shares]
surplus = integer - sum(result)
if surplus == 0:
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