[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [IMP-dev] MinimumSingletonScoreRestraint



What you want is kind of the opposite of what the MinimumSingletonScoreRestraint provides. Although, now that you mention it, the name does suggest it should do what you are asking. Oops.

As I understand it, the general version of what you need is something that scores a particle against two different singletonscores and returns the lower of the two scores (and the corresponding derivatives). This could be implemented as a SingletonScore which has two nested singleton scores. This would be quite easy to implement and seems like a reasonable general capability, so it can be added if you are interested. Or, if you will be implementing scoring functions for IMP, it would be a good starting point for figuring things out and I can help you with it.

That said, if efficiency is an issue for you, a custom score function would be much faster (since you can simply look eg x coordinate of the particle to decided which sphere it is closer to).


On Jan 19, 2010, at 11:27 AM, Harianto Tjong wrote:

> Dear developers,
> I'm a beginner IMP user and have a quick question.
> Suppose I got N particles defined in IMP.core.ListSingletonContainer()
> and need to restraint them inside either 2 separate spheres, e.g. having
> centers @(-100,0,0) and (100,0,0) with radius R<100. Can I use
> MinimumSingletonScoreRestraint to deal with it? Please advise me how to
> construct a script/recipe for it. 
> Thanks in advance.
> Regards,
> Harianto.
> 
> 
> 
> _______________________________________________
> IMP-dev mailing list
> 
> https://salilab.org/mailman/listinfo/imp-dev