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The current implementation of various functions (i.e. RDF) uses a cell list approach to calculate distances between two selections. However, this approach tends to be very slow for some edge cases such as:
systems with low number of particles
if one of the two selections is very small
In these cases, a bruteforce based approach is usually faster. It would be nice if biotite had some heuristic to switch between the two methods based on the given problem.
The text was updated successfully, but these errors were encountered:
This PR should fix the issue for the rdf() function. All other currently implemented functions, that use a CellList always need a large number of pairwise distances, so a brute-force witch is not required in those cases, in my opinion. Furthermore, PR #311 also increases the performance of the cell list based approach.
The current implementation of various functions (i.e. RDF) uses a cell list approach to calculate distances between two selections. However, this approach tends to be very slow for some edge cases such as:
In these cases, a bruteforce based approach is usually faster. It would be nice if biotite had some heuristic to switch between the two methods based on the given problem.
The text was updated successfully, but these errors were encountered: