Re: [IMP-dev] slow molecule building

[Ben Webb <ben@salilab.org>]

On 9/13/14, 4:27 AM, Yannick Spill wrote:
> 512  [yannick@lap-2 lysozyme]$ impf python test.py
> init 0.135031938553
> angles 0.0178110599518
> dihedrals 0.414628982544
Right, it's the actual lookup of the CHARMM parameter information that 
takes the time. That's tricky to speed up (and at 0.4s I don't think 
it's worth worrying about too much) because of the way these parameters 
are specified (more than one parameter can be given for each dihedral, 
and wildcards need to be checked). But there were some unnecessary 
copies in there which I just removed - that should speed it up some.
	Ben
--
ben@salilab.org                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle