[phenixbb] Spatial query acceleration structure in cctbx?

Russell M. Taylor II russellmtaylorii at gmail.com
Mon Mar 8 13:57:51 PST 2021

As part of integrating the MolProbity tools more tightly with the 
CCTBX, I'm modifying the Probe code that will be shared by it and 
Reduce to use native CCTBX structures.

One of the structures is a spatial map to accelerate the search for 
nearby atoms in a model.  Before building my own (3D grid with near 
neighbors listed, ability to insert and remove atoms as they move), I 
wanted to check and see what was already available in the CCTBX.  I 
looked at the page listing the CCTBX core objects and functions and 
did not see one, and searching for "spatial" and "accel" in the 
source tree did not turn up anything promising.

Is there one already in there?

If not, is this something that others would find to be a useful tool 
and, if so, where should it live?  Otherwise, I'll make it part of Probe.

Russ Taylor

Russell M. Taylor II, 
Ph.D.   russ at reliasolve.com  taylor at redbudlabs.com 
rtaylor at aqueti.com russ at outloveracism.org

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