Struct UnitCell 

pub struct UnitCell {
    pub lattice: [[f64; 3]; 3],
}

A 3D periodic unit cell defined by lattice vectors.

Fields

lattice: [[f64; 3]; 3]

Lattice vectors as rows: [[ax,ay,az], [bx,by,bz], [cx,cy,cz]].

Implementations

impl UnitCell

pub fn new(lattice: [[f64; 3]; 3]) -> Self

Create a unit cell from three lattice vectors (row vectors).

pub fn cubic(a: f64) -> Self

Create a cubic unit cell with edge length a.

pub fn from_parameters(params: &CellParameters) -> Self

Create a cell from crystallographic parameters (a, b, c, α, β, γ in degrees).

pub fn parameters(&self) -> CellParameters

Extract crystallographic parameters from lattice vectors.

pub fn volume(&self) -> f64

Unit cell volume: |a · (b × c)|.

pub fn frac_to_cart(&self, frac: [f64; 3]) -> [f64; 3]

Convert fractional coordinates to Cartesian (Å). r_cart = f0 * a + f1 * b + f2 * c

pub fn cart_to_frac(&self, cart: [f64; 3]) -> [f64; 3]

Convert Cartesian coordinates (Å) to fractional. frac_to_cart computes: r = f[0]*a + f[1]*b + f[2]*c = M^T · f So: f = (M^T)^{-1} · r = (M^{-1})^T · r

pub fn wrap_frac(frac: [f64; 3]) -> [f64; 3]

Wrap fractional coordinates into [0, 1) — periodic boundary conditions.

pub fn wrap_cart(&self, cart: [f64; 3]) -> [f64; 3]

Wrap Cartesian coordinates into the unit cell.

pub fn minimum_image_distance(&self, a: [f64; 3], b: [f64; 3]) -> f64

Minimum-image distance between two Cartesian points under PBC.

pub fn supercell( &self, na: usize, nb: usize, nc: usize, ) -> (UnitCell, Vec<[f64; 3]>)

Build a supercell by replicating (na × nb × nc) times. Returns new lattice and list of fractional offsets for each image.

Trait Implementations

impl Clone for UnitCell

fn clone(&self) -> UnitCell

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UnitCell

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for UnitCell

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for UnitCell

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.