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Fix issue #340 #341

Merged
merged 3 commits into from
Sep 25, 2024
Merged

Fix issue #340 #341

merged 3 commits into from
Sep 25, 2024

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lohedges
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This PR closes #340 by converting the reference system to the chosen end state before writing to a coordinate file to be used for restraints. This ensures that the coordinates property is correctly detected.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges
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I'll check to see if this isn't an issue for the other engines too.

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Looks good 👍

@lohedges lohedges merged commit 8fe069e into devel Sep 25, 2024
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@lohedges lohedges deleted the fix_340 branch September 25, 2024 11:18
lohedges added a commit that referenced this pull request Sep 25, 2024
lohedges added a commit that referenced this pull request Sep 25, 2024
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[BUG] Failure to run when minimising with restraints using OpenMM
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