[chimerax-users] Trajectory computation slowing down overtime

[Eric Pettersen]

Hi Shubham,
	Defining those geometric objects creates models.  Are you closing those models at the end of each frame?

--Eric

	Eric Pettersen
	UCSF Computer Graphics Lab


> On Jun 11, 2022, at 11:21 PM, Shubham Devesh Ramgoolam via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> 
> 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:
>  
> <E0E35EA38D4345BE98A480EB08BE8CEC.png>
>  
> Is there a way to maintain the same computation time for every frame in the trajectory?
>  
> Regards,
> Shubham Ramgoolam
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for Windows
>  
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