[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.
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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