Closed ojeda-e closed 1 year ago
Closing this issue as the solution was implemented in #95
For the record, this solution was tested in a system with 2500 frames and ~18900 atoms.
Performance with explicit warning messages: 57.38 seconds
Performance with WarnOnce
: 5.24 seconds.
Unfortunately, the more explicit warning messages introduced in #83 significantly affect the performance of the MembraneCurvature, more particularly in membrane-protein systems, where the messages are overwhelming. While working on #84, I found a dramatic difference between version 0.0.1 (no explicit messages) and 0.0.2 (explicit messages). To note, these messages are popping up more often in membrane-protein messages, which is expected, given the fit trans+rot transformation that put lots of atoms out of boundaries.
Possible solutions are: