Exclude alchemical ions from the REST2 region#277
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mb2055
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Jan 29, 2025
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There seems to be an issue when running without explicitly defining lambda_windows.
To recreate:
import sire as sr
mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule.s3"))
mols = sr.morph.link_to_reference(mols)
mols = mols.minimisation(lambda_value=0.5).run().commit()
d = mols.dynamics(lambda_value=0.5, timestep="4fs", temperature="25oC")
d.run("10ps", save_frequency="1ps")raises TypeError: object of type 'NoneType' has no len() due to line 393. Can probably be fixed by just setting lambda_windows equal to lambda_value in the case where the user doesn't set it.
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Ah yes, good point, I'll just only store |
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This PR applies a small fix by excluding alchemical ions from the REST2 region. These are tagged in
somd2using theis_alchemical_ionproperty, then excluded via a REST2 mask.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]