Fix issue #376 #379
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Fix issue #376 #379
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mb2055
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Jan 20, 2025
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All good 👍 , sorry for the delay
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This PR closes #376 by allowing the user to specify unique atom selections to be used for the RMSD and alignment when using an RMSD restraint. This means that you can use one selection to align to, and another for the calculation of the RMSD itself. The PR also aligns some small differences between the core and Sandpit code bases. (Some minor updates must not have been duplicated.)
Note that this PR creates a necessary API change, so we will need to update the steered MD tutorial accordingly when we do the next release.
Tagging in @AdeleHardie so that you are aware of this change. The updated unit test shows how the new API used.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]