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@01D87E37.C872FDF0]
Is there a way to maintain the same computation time for every frame in the trajectory?
Regards, Shubham Ramgoolam Sent from Mailhttps://go.microsoft.com/fwlink/?LinkId=550986 for Windows
