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Oh, and just to add that I've checked that the legacy AmberParams tests still pass. |
chryswoods
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Looks good - I think the only thing to keep an eye on is if the cost of finding all paths becomes very high for molecules with lots of rings?
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Yes, good point. I'll get users to test. Hopefully we can run it over a range of inputs during the |
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Actually, it will make no difference since |
This PR closes #371 by ensuring that the output of
Connectivity::findPathis reproducible and considering all 4 atom paths when adding missing dihedrals for when looping over 1-4 pairs. I have tested this via the SOMD1 compatibility layer in SOMD2, but can try to come up with a unit test here if desired.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]