Struct Lattice

pub struct Lattice { /* private fields */ }

A lattice is a collection of sites and vertices.

For now it only supports rectangular lattices. This is Orthorombic, Tetragonal and Cubic Bravais lattices. We assume the lattice vectors are aligned with the cartesian axes. While you can choose the lattice parameters a, b, and c to be different.

Implementations

impl Lattice

pub fn try_new(size: (f64, f64, f64)) -> Result<Self>

Create a new lattice with the given size

pub fn sc(a: f64) -> Self

Create a simple cubic lattice with the given size a

pub fn bcc(a: f64) -> Self

Create a body centered cubic lattice with the given size a

pub fn fcc(a: f64) -> Self

Create a face centered cubic lattice with lattice parameter a

pub fn size(&self) -> (f64, f64, f64)

Get the size of the lattice

pub fn sites(&self) -> &[Site]

Get the sites of the lattice

pub fn vertices(&self) -> &[Vertex]

Get the vertices of the lattice

pub fn try_with_size(self, size: (f64, f64, f64)) -> Result<Self>

Changes the size of the lattice

pub fn try_with_sites(self, sites: Vec<Site>) -> Result<Self>

Changes the sites of the lattice

pub fn try_with_vertices(self, vertices: Vec<Vertex>) -> Result<Self>

Changes the vertices of the lattice

pub fn drop_x(self) -> Self

Drop periodic boundary conditions along the x axis

pub fn drop_y(self) -> Self

Drop periodic boundary conditions along the y axis

pub fn drop_z(self) -> Self

Drop periodic boundary conditions along the z axis

pub fn drop_all(self) -> Self

Drop periodic boundary conditions along all axes

pub fn expand_x(self, amount: usize) -> Self

Expand lattice along the x axis

pub fn expand_y(self, amount: usize) -> Self

Expand lattice along the y axis

pub fn expand_z(self, amount: usize) -> Self

Expand lattice along the z axis

pub fn expand_all(self, amount: usize) -> Self

Expand lattice by the same ammount along all axes

pub fn expand(self, x: usize, y: usize, z: usize) -> Self

Expand lattice by the given ammount along all axes

pub fn apply_mask<R: Rng + ?Sized>(self, mask: Mask, rng: &mut R) -> Self

Removes sites from the lattice according to the given mask

TODO: This only removes points in the xy plane, and it should be generalized

pub fn alloy_sites<R: Rng + ?Sized>( self, source: &str, target: Alloy, rng: &mut R, ) -> Self

Replaces the sites labeled as source with sites in the target alloy

Trait Implementations

impl Debug for Lattice

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Lattice

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl FromStr for Lattice

type Err = VegasLatticeError

The associated error which can be returned from parsing.

fn from_str(source: &str) -> Result<Lattice>

Parses a string s to return a value of this type.

impl Serialize for Lattice

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

where __S: Serializer,

Serialize this value into the given Serde serializer.