Struct NeighborList 

pub struct NeighborList { /* private fields */ }

Candidate pairs built with a displacement skin for reuse across frames.

Implementations

impl NeighborList

pub fn build( positions: &[[f32; 3]], left: &[u32], right: &[u32], cutoff: f32, skin: f32, periodic: Option<&PeriodicBox>, generation: CoordinateGeneration, ) -> Result<Self, SpatialError>

Builds candidates out to cutoff + skin.

Errors

Returns an error for invalid distances or atom indices.

pub fn build_with_options( positions: &[[f32; 3]], left: &[u32], right: &[u32], cutoff: f32, periodic: Option<&PeriodicBox>, generation: CoordinateGeneration, options: NeighborListOptions, ) -> Result<Self, SpatialError>

Builds candidates under an explicit cell-grid memory policy.

Errors

Returns an error for invalid options, distances or atom indices.

pub const fn generation(&self) -> CoordinateGeneration

The coordinate generation used to build this candidate set.

pub const fn is_current(&self, generation: CoordinateGeneration) -> bool

Whether a structure-local cache entry belongs to generation.

pub fn can_reuse( &self, positions: &[[f32; 3]], periodic: Option<&PeriodicBox>, ) -> bool

Whether no atom has moved more than half the skin.

Reuse additionally requires the same coordinate count and the same periodic box used to construct the candidate set.

pub fn pairs( &self, positions: &[[f32; 3]], cutoff: f32, periodic: Option<&PeriodicBox>, ) -> Result<Vec<NeighborPair>, SpatialError>

Filters the candidates at the requested inner cutoff.

Errors

Returns an error when positions moved far enough that an unseen pair could have entered the cutoff, or when the cutoff is invalid.

Trait Implementations

impl Debug for NeighborList

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.