updating AtomGroups are silently ignored and don't work - Githubissues

MDAnalysis / pmda

Parallel algorithms for MDAnalysis

https://www.mdanalysis.org/pmda/

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updating AtomGroups are silently ignored and don't work #73

Closed orbeckst closed 5 years ago

orbeckst commented 5 years ago

Expected behaviour

If I write a custom function with updating AtomGroups then PMDA should use it just as MDAnalysis does.

uag = u.select_atoms("resname SOD and around 3 (name OD*)", updating=True)
counter = pmda.custom.AnalysisFromFunction(lambda ag: ag.n_atoms, u, uag)
counter.run()

At a minimum, it should fail when handed an updating AG.

Actual behaviour

Only the initial selection is used (because PMDA communicates indices, not AtomGroups).

Code to reproduce the behaviour

see above

Currently version of MDAnalysis:

MDA 0.19.0, pmda 1.1+dev

orbeckst commented 5 years ago

oops, duplicate of #13 – closing.