get_interacting_particles patch
Here is a new patch which includes the get_interacting_particles code. It is not implemented for NonbondedRestraint as that did not appear to be currently needed and required a few changes to the nonbonded lists and so was not entirely trivial.
The other changes from the last version of the patch are:
- TripletChainRestraint now only has one chain (as with PairChainRestraint)
- There is a new PairScore RefineHighPairScore which refines high scoring pairs for use in hierarchical collision detection.
Daniel Russel wrote: > Here is a new patch which includes the get_interacting_particles code. > It is not implemented for NonbondedRestraint as that did not appear to > be currently needed and required a few changes to the nonbonded lists > and so was not entirely trivial.
In as r652 with bug fixes and testcases. Keren, why don't you take a look at it in latest SVN and see if you can make DOMINO work with it?
I don't have the time to review the rest of this patch as a whole. If there are parts that you think others can use in the kernel, then send in more targeted patches for those, please. Experimental restraints and scores and whatnot can go in a separate module, either in the IMP repository (as per impEM and DOMINO) or elsewhere. Either way you can play with them there without the degree of scrutiny reserved for the kernel.
Ben
participants (2)
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Ben Webb -
Daniel Russel