[chimerax-users] Trajectory computation slowing down overtime

[Shubham Devesh Ramgoolam]

I just wanted to specify that I am using the nogui mode of chimeraX for the computation.
Shubham.

________________________________
From: Shubham Devesh Ramgoolam
Sent: June 12, 2022 1:38 AM
To: chimerax-users at cgl.ucsf.edu <chimerax-users at cgl.ucsf.edu>
Subject: Trajectory computation slowing down overtime


Hi all,

I hope you are doing well.



I have a Python script for analyzing specific residue pairs for every frame in a trajectory.

It does so, by using 2 for loops:

For frame in list_frames:

               Set current frame to frame

               For pair in specific_residue_pairs:

                              Do computation



The computation involves defining geometric objects(centroids, axes, planes) and performing calculations with them(distance, angles).

The issue here is that as we move further in list_frames, the computation takes longer and longer. There is a somewhat linear increase in computation time, as illustrated below:



[cid:image003.png at 01D87E37.C872FDF0]



Is there a way to maintain the same computation time for every frame in the trajectory?



Regards,

Shubham Ramgoolam

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