rms.RMSD should be able to superimpose

MDAnalysis / pmda

Parallel algorithms for MDAnalysis

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

Other

31 stars 22 forks source link

rms.RMSD should be able to superimpose #25

Closed orbeckst closed 6 years ago

orbeckst commented 7 years ago

Expected behaviour

The MDA class superimposes by default. The paralllel pmda.rms.RMSD does not superimpose. I would expect the two to behave broadly similar, i.e., the default should be superimposing.

Actual behaviour

Just raw rmsd calculation. No option to switch on superposition.

Code to reproduce the behaviour

See #24