Cell lists or cell linked-lists are classic data structure used in molecular dynamics to reduce the computational cost of finding all interacting pairs within a given cut-off from O(N^2) to O(N). It can be used together with Verlet neighbor lists.
This crate include cell_list
and cell_list_3d_points
.
cell_list
is a generic implementation of the structure that does not store a any source data and does not know anything about the 3D nature of the problem.
cell_list_3d_points
includes a reference to the points array and require simulation volume parameters to build the structure.
Allen; Tildesley. Computer Simulation of Liquids.
Licensed under either of
- Apache License, Version 2.0 (LICENSE-APACHE or http://www.apache.org/licenses/LICENSE-2.0)
- MIT license (LICENSE-MIT or http://opensource.org/licenses/MIT)
at your option.
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