[Chimera-users] Morph conformations - estimated time to completion in status bar?

Conrad Huang conrad at cgl.ucsf.edu
Mon Jan 26 14:35:12 PST 2015


The status messages for Morph are actually "frame counts". 
Unfortunately, the computation of frame 1 includes most of the hard work 
of finding corresponding residues, partitioning the model into pieces to 
interpolate separately, computing the overall transformation and for 
each step, creating the trajectory object, etc.  The remainder of the 
frames can be calculated fairly quickly.  I suspect that finding 
corresponding residues is taking all the time, which is why you only see 
"Computing interpolation 1".  How many chains and residues do your 
models have (and are they identical, ie have the exact same number of 
atoms named in exactly the same way)?

Conrad

On 1/20/2015 4:16 PM, Oliver Clarke wrote:
> Hi all - silly little feature suggestion, but I was wondering if it
> would be possible to add an live-updating “x % complete” or
> “estimated time to completion” entry in the status bar when running
> Morph Conformations?
>
> When morphing two structures with very large numbers of atoms, morph
> conformations can take a long time (hours) to complete, and it would
> be handy to know whether it is nearly done or not (currently it just
> shows “computing interpolation 1” until it is finished).
>
> On a related note, is there any way to speed up morph conformations
> for large structures? E.g calculating transformations using C-alpha
> atoms only?
>
> Best, Oliver. _______________________________________________
> Chimera-users mailing list Chimera-users at cgl.ucsf.edu
> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users
>



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