Struct LatticeSearch 

pub struct LatticeSearch { /* private fields */ }

Candidate-site search through an infinite periodic Lattice.

Implementations

impl LatticeSearch

pub fn new(lattice: &Lattice) -> Self

Prepare the per-cell site list of lattice (Lattice::orthogonal_cell).

pub fn lattice_constant(&self) -> f64

Lattice constant a, metres (the first cell edge).

pub fn cell_edges(&self) -> [f64; 3]

Edges of the rectangular search cell along x, y, z, metres.

pub fn search( &self, origin: [f64; 3], direction: [f64; 3], p_max: f64, length: f64, ) -> Result<Vec<Candidate>, CrystalError>

Candidate sites within p_max of the segment of length length starting at origin along direction (any non-zero length; it is normalised), ordered along the path. See the module docs for the boundary and ordering rules.

Errors

CrystalError::InvalidSearch for a non-finite origin, a zero or non-finite direction, a p_max that is not finite and positive, or a length that is not finite and non-negative.

pub fn search_into( &self, origin: [f64; 3], direction: [f64; 3], p_max: f64, length: f64, out: &mut Vec<Candidate>, ) -> Result<(), CrystalError>

As search, but clears and fills out, reusing its allocation.

Trait Implementations

impl Clone for LatticeSearch

fn clone(&self) -> LatticeSearch

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for LatticeSearch

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

Formats the value using the given formatter.