Struct LammpsCompute 

pub struct LammpsCompute;

Generator for LAMMPS compute commands.

Implementations

impl LammpsCompute

pub fn temp(compute_id: &str, group: &str) -> String

Generate a compute for temperature.

pub fn pe(compute_id: &str, group: &str) -> String

Generate a compute for potential energy.

pub fn ke(compute_id: &str, group: &str) -> String

Generate a compute for kinetic energy.

pub fn pressure(compute_id: &str, group: &str, temp_compute: &str) -> String

Generate a compute for pressure.

pub fn rdf(compute_id: &str, group: &str, n_bins: usize, cutoff: f64) -> String

Generate a compute for RDF.