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add test to make sure the charge of a residue matches openmm #537

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add test to make sure the charge of a residue matches openmm #537

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2f4eba0
add test to make sure at least the residue charge is the same in open…
mikemhenry Apr 24, 2025
87d53fe
Merge branch 'main' into feat/improve-res-charge-test
IAlibay May 19, 2025
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3 changes: 3 additions & 0 deletions gufe/tests/test_proteincomponent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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])
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@IAlibay IAlibay May 19, 2025

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If you can put an if guard on the OpenMM version here that would be great.

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)
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