Struct PeriodicBox 

pub struct PeriodicBox { /* private fields */ }

An invertible unit-cell basis and its inverse.

Implementations

impl PeriodicBox

pub fn from_cell(cell: UnitCell) -> Result<Self, SpatialError>

Builds a periodic box from crystallographic lengths and angles.

Errors

Returns SpatialError::InvalidCell when any parameter is non-finite, an edge is not positive, or the vectors are coplanar.

pub fn displacement(&self, left: [f32; 3], right: [f32; 3]) -> [f32; 3]

The shortest periodic displacement from left to right.

The nearest rounded fractional image is sufficient for an orthogonal cell. In a skewed cell a neighbouring lattice translation can be shorter, so a lattice-reduced basis is searched over a provably sufficient neighbourhood and the result is exact.

pub fn minimum_image(&self, left: [f32; 3], right: [f32; 3]) -> PeriodicImage

The shortest displacement and exact lattice image selected for it.

Exact distance ties retain the deposited image. Triclinic candidates are visited in a fixed order, so the selected image is deterministic.

pub fn displacement_f64(&self, left: [f64; 3], right: [f64; 3]) -> [f64; 3]

Minimum-image displacement without rounding generated sample positions to stored-coordinate precision. Image selection matches minimum_image.

pub fn distance_squared(&self, left: [f32; 3], right: [f32; 3]) -> f32

Squared minimum-image separation.

pub fn fractional(&self, position: [f32; 3]) -> [f64; 3]

Converts a Cartesian position to fractional cell coordinates.

pub fn cartesian(&self, fractional: [f64; 3]) -> [f32; 3]

Converts fractional cell coordinates to Cartesian ångström.

pub fn wrap(&self, position: [f32; 3]) -> [f32; 3]

Wraps one position into the primary fractional interval [0, 1).

pub fn interpolate( &self, left: [f32; 3], right: [f32; 3], amount: f64, ) -> Option<[f32; 3]>

Interpolates along the shortest periodic geodesic and wraps the result.

Returns None for a non-finite interpolation parameter. Values outside [0, 1] extrapolate along the same selected image.

pub fn contains_cutoff_sphere(&self, cutoff: f32) -> bool

Whether a sphere of radius cutoff around any point reaches no periodic image of that same point.

When it holds, every pair within cutoff has exactly one image inside the cutoff, so the minimum-image distance and the all-image neighbourhood coincide. It fails once the cutoff exceeds half the shortest perpendicular width of the cell.

Trait Implementations

impl Clone for PeriodicBox

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for PeriodicBox

impl Debug for PeriodicBox

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

Formats the value using the given formatter.

impl PartialEq for PeriodicBox

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for PeriodicBox