Crate molframe_spatial 

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.

CrossPair

A neighbour relation with indices local to each input coordinate set.

GeometricBasePair

Canonical edge contacts and coplanar sugar geometry supporting a pair. This is geometric evidence; it does not report perceived hydrogen bonds.

KdPeriodicOptions

Image-search budget for periodic k-d tree queries.

KdTree

A balanced static k-dimensional tree over selected atoms.

KnnOptions

Options for a batch nearest-neighbour query.

KnnResult

Row-major (query_count, k) nearest-neighbour table.

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.

PairColumns

A pair list split into index columns and Euclidean distances.

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.

Enums

SpatialBackend

A deterministic spatial implementation choice.

SpatialError

Why a spatial query could not be evaluated.

SpatialOption

Identifies an invalid field in a spatial planning profile.

Constants

NO_NEIGHBOR

Index reported for a neighbour slot that no target filled.

Functions

count_pairs_within

Counts unique unordered pairs without storing pairs or all block results.

cross_pairs

Find cross-set neighbours without producing within-set pairs.

cross_pairs_periodic

Cross-set pairs within cutoff, measured through the periodic box when one is given.

for_each_pairs_within_unsorted

Visits fixed-radius pairs without requiring a result vector.

knn_between

Finds the k nearest targets of every point of queries.

knn_within

Finds the k nearest target atoms of every query atom.

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.

standard_base_pair_geometry

Finds standard A–T/U and G–C pairs without a component dictionary.

within

Selects query atoms within cutoff of any target atom.

within_with_options

Selects query atoms under a complete, inspectable planning profile.