Struct LammpsDumpFrame 

pub struct LammpsDumpFrame {
    pub timestep: u64,
    pub n_atoms: usize,
    pub box_bounds: [[f64; 2]; 3],
    pub atom_ids: Vec<u32>,
    pub types: Vec<u32>,
    pub positions: Vec<[f64; 3]>,
    pub velocities: Option<Vec<[f64; 3]>>,
    pub tilt_factors: Option<[f64; 3]>,
    pub custom_properties: Vec<(String, Vec<f64>)>,
}

A single simulation frame from a LAMMPS dump file.

Fields

timestep: u64

Simulation timestep.

n_atoms: usize

Number of atoms in this frame.

box_bounds: [[f64; 2]; 3]

Box bounds: [[xlo, xhi\], [ylo, yhi], [zlo, zhi]].

atom_ids: Vec<u32>

Atom IDs.

types: Vec<u32>

Atom type IDs.

positions: Vec<[f64; 3]>

Atom positions.

velocities: Option<Vec<[f64; 3]>>

Atom velocities (present when the dump includes vx vy vz columns).

tilt_factors: Option<[f64; 3]>

Triclinic tilt factors [xy, xz, yz], if present.

custom_properties: Vec<(String, Vec<f64>)>

Custom per-atom properties (name -> values).

Implementations

impl LammpsDumpFrame

pub fn positions_by_type(&self, atom_type: u32) -> Vec<[f64; 3]>

Extract positions for atoms of a given type.

pub fn count_by_type(&self, atom_type: u32) -> usize

Count atoms of a given type.

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

Get the box dimensions [lx, ly, lz].

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

Get the box center [cx, cy, cz].

pub fn box_volume(&self) -> f64

Get box volume (orthogonal case).

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

Compute the center of mass (equal-mass atoms).

pub fn get_custom_property(&self, name: &str) -> Option<&[f64]>

Get a custom property by name.

pub fn atom_types(&self) -> Vec<u32>

Get all distinct atom types in this frame.

Trait Implementations

impl Clone for LammpsDumpFrame

fn clone(&self) -> LammpsDumpFrame

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for LammpsDumpFrame

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

Formats the value using the given formatter.