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Internal updates due to Sire API fixes #203

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merged 3 commits into from
Nov 13, 2023
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This PR applies some internal updates due to Sire changes introduced via OpenBioSim/sire#119 and OpenBioSim/sire#120. For the cursor.rotate update I've chosen (for now) to use rotate_velocities=False and manually rotate the velocities using the property map, i.e. adjusting what coordinates is mapped to. This is so the user can rename things how they like. I also manually apply a rotation for both end states when perturbable molecules are present. By addingrotate_velocities=False I'm simply making sure that I don't perform a double rotation. (Note that I could use the end state linking functionality, but this is simpler for now.)

  • 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]

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@chryswoods

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👍

@lohedges lohedges merged commit d1d0acb into devel Nov 13, 2023
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@lohedges lohedges deleted the fix_sire_api_updates branch November 13, 2023 16:48
lohedges added a commit that referenced this pull request Nov 14, 2023
lohedges added a commit that referenced this pull request Nov 14, 2023
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2 participants