Currently the distance searches are done using cgmath.distance_array_with_pbc which always checks periodic boundaries for all pairs.
dx -= round(dx/box) * box
For larger (in volume) systems, this becomes increasingly annoying as only few pairs actually need this check.
Instead, there are two ways around this:
create additional cells around the CellGrid that contain the images of the coordinates within the CellGrid. This would then allow all searches to ignore periodic boundaries
create some sort of flag between cells that let them know if they need to worry about periodic boundaries
Currently the distance searches are done using
cgmath.distance_array_with_pbcwhich always checks periodic boundaries for all pairs.For larger (in volume) systems, this becomes increasingly annoying as only few pairs actually need this check.
Instead, there are two ways around this: