deepfold.eval.cell_lists.CellLists¶

class deepfold.eval.cell_lists.CellLists(box_size: ndarray, num_particles: int, cutoff_distance: float)[source]¶

__init__(box_size: ndarray, num_particles: int, cutoff_distance: float) → None[source]¶

Methods

`__init__`(box_size, num_particles, ...)
`add_particle`(particle)
`calculate_neighbor_offsets`()
`clear`()
`get_index`(pos)
`get_neighbors`(pos)
`optimal_cell_size`(box_size, num_particles, ...)