Struct LammpsLJTable 

pub struct LammpsLJTable {
    pub pairs: Vec<LammpsLJPair>,
    pub global_cutoff: f64,
}

A table of LJ pair parameters for a simulation.

Fields

pairs: Vec<LammpsLJPair>

All pair interactions.

global_cutoff: f64

Global LJ cutoff (distance units).

Implementations

impl LammpsLJTable

pub fn new(cutoff: f64) -> Self

Create an empty table with a given global cutoff.

pub fn add_pair(&mut self, pair: LammpsLJPair)

Add a pair interaction.

pub fn get(&self, type_i: u32, type_j: u32) -> Option<&LammpsLJPair>

Look up parameters for types (i, j). Symmetric lookup.

pub fn to_lammps_input(&self) -> String

Generate pair_style lj/cut + all pair_coeff lines.

pub fn apply_lorentz_berthelot_mixing(&mut self)

Apply Lorentz-Berthelot mixing rules to fill in cross-interactions.

For types (i, j) where i != j, if no cross-term exists, create one from the like-pairs using:

• ε_ij = sqrt(ε_ii * ε_jj)
• σ_ij = (σ_ii + σ_jj) / 2

Trait Implementations

impl Clone for LammpsLJTable

fn clone(&self) -> LammpsLJTable

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for LammpsLJTable

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

Formats the value using the given formatter.

impl Default for LammpsLJTable

fn default() -> LammpsLJTable

Returns the “default value” for a type.