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 all twenty-seven candidates around it are checked in a fixed order.

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.

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