Crate molframe_spatial

Expand description

Deterministic spatial indices and neighbour search.

Structs§

AutoBackendProfile: Tunable decisions used when SpatialBackend::Auto is requested.
CellGridOptions: Memory and coarsening policy for contiguous cell grids.
CellList: Fixed-radius grid built in O(n) with one contiguous member array.
KdPeriodicOptions: Image-search budget for periodic k-d tree queries.
KdTree: A balanced static k-dimensional tree over selected atoms.
NeighborList: Candidate pairs built with a displacement skin for reuse across frames.
NeighborListOptions: Complete construction options for a reusable neighbour list.
NeighborPair: One unique unordered atom pair within a cutoff.
NeighborSkinProfile: Rule for deriving a one-shot neighbour-list skin from the query cutoff.
PairQuery: Everything a fixed-radius query needs, so a reduction takes three arguments.
PeriodicBox: An invertible unit-cell basis and its inverse.
PeriodicImage: A shortest displacement on a periodic flat torus and the chosen image.
SpatialPlan: Resolved, provenance-friendly decision for a spatial workload.
SpatialSearchOptions: Complete options for a one-shot spatial query.
StructureSpatial: A spatial resolver bound to one immutable structure snapshot.

count_pairs_within: Counts unique unordered pairs without storing pairs or all block results.
for_each_pairs_within_unsorted: Visits fixed-radius pairs without requiring a result vector.
pairs_within: Enumerates unique unordered pairs no further apart than cutoff.
pairs_within_unsorted: Enumerates unique same-selection pairs without sorting the returned vector.
pairs_within_unsorted_with_options: Executes a fixed-radius query without sorting identical-selection results.
pairs_within_with_options: Enumerates pairs under a complete, inspectable planning profile.
reduce_pairs_within_unsorted: Folds every fixed-radius pair into per-block accumulators.
within: Selects query atoms within cutoff of any target atom.
within_with_options: Selects query atoms under a complete, inspectable planning profile.