Closed hmacdope closed 1 year ago
related MDAnalysis/mdaencore#30 MDAnalysis/mdanalysis#2948
Instead we have implemented timeseries
in ReaderBase
in MDAnalysis/mdanalysis#3890 so all readers will now have access to it which should solve this issue the reverse way.
Expected behavior
The
ENCORE
module should work with all kinds of readers. As revealed by the use of the DUMPReader in this mailing list question this is not the case.Actual behavior
The use of
trajectory.timestep
inENCORE
in many places means it cannot use readers that do not have thetimeseries
attribute. Currently onlyDCDReader
andMemoryReader
expose thetimeseries
attribute in the correct way to allow ENCORE to work.Code to reproduce the behavior
The current workaround is to load your trajectory into the
MemoryReader
usingAnalysisFromFunction
Solution
We should change to using
AtomGroup.positions
.