From 2f4eba0acfb585c81f30bc85c43e46a7dcfdddfd Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 24 Apr 2025 15:21:34 -0700
Subject: [PATCH] add test to make sure at least the residue charge is the same
 in openmm and for us

---
 gufe/tests/test_proteincomponent.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/gufe/tests/test_proteincomponent.py b/gufe/tests/test_proteincomponent.py
index 3d399613e..44108da4b 100644
--- a/gufe/tests/test_proteincomponent.py
+++ b/gufe/tests/test_proteincomponent.py
@@ -89,6 +89,9 @@ def assert_topology_equal(ref_top, top):
         assert ref_res.id == res.id
         assert ref_res.insertionCode == res.insertionCode
         assert ref_res.chain.id == res.chain.id
+        res_charge = sum([atom.formalCharge for atom in res.atoms() if atom.formalCharge is not None])
+        ref_res_charge = sum([atom.formalCharge for atom in ref_res.atoms() if atom.formalCharge is not None])
+        assert res_charge == ref_res_charge, f"mismatch in {ref_res.id=}"
 
     for ref_chain, chain in zip(ref_top.chains(), top.chains()):
         assert len(ref_chain) == len(chain)