Closed maphdze closed 1 year ago
In that case the list is built when you call CellList
or if you explicitly call the UpdateCellList!
function before the mapping.
Thus, there is no cell list updating in that case, in the call to map_pairwise
.
Take a look at these examples:
Thanks for your reply! I got it.
Take a look at these examples:
I will try. I guess this will improve the performance.
If you are running celllistmap from within an interative scheme (like the steps of a simulation), that is the pattern you should follow. Anyway, you need to update the cell lists (with UpdateCellList!
), whenever the coordinates of the particles changes.
The PeriodicSystems
interface takes care of all that for you, in fact, and does all that in background. With update_lists=false
it will not update the lists, but that would be wrong if the positions change, and that option should only be used if one wants to compute a different property from the same set of positions, which is already mapped into the cell list.
In the chapter of periodic systems of the document it is said that update cell list could be disabled. I tried it on the non-periodic systems, and there is no 'update_lists' in the variables for map_pairwise!(). Attached is my code
And there is the error information:
Is it possible to make this option also possible for non-periodic systems? Thanks for your help!