Struct LammpsBox 

pub struct LammpsBox {
    pub lo: [f64; 3],
    pub hi: [f64; 3],
    pub tilt: [f64; 3],
}

Simulation box geometry for a LAMMPS run.

Fields

lo: [f64; 3]

Low corner [xlo, ylo, zlo].

hi: [f64; 3]

High corner [xhi, yhi, zhi].

tilt: [f64; 3]

Tilt factors [xy, xz, yz] for triclinic cells (0 for orthogonal).

Implementations

impl LammpsBox

pub fn orthogonal(lo: [f64; 3], hi: [f64; 3]) -> Self

Create an orthogonal box with given extents.

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

Box lengths in each dimension.

pub fn volume(&self) -> f64

Volume of an orthogonal box.

pub fn number_density(&self, n_atoms: usize) -> f64

Number density given an atom count.

pub fn to_region_command(&self, region_id: &str) -> String

Generate LAMMPS region command for a box region.

pub fn contains(&self, pos: [f64; 3]) -> bool

Check whether a position lies inside the box (for orthogonal boxes).

pub fn wrap_pbc(&self, pos: [f64; 3]) -> [f64; 3]

Wrap a position into the primary box using periodic boundary conditions.

Trait Implementations

impl Clone for LammpsBox

fn clone(&self) -> LammpsBox

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for LammpsBox

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

Formats the value using the given formatter.