Struct LammpsFix 

pub struct LammpsFix;

Generator for LAMMPS fix commands.

Implementations

impl LammpsFix

pub fn nve(fix_id: &str, group: &str) -> String

Generate an NVE fix.

pub fn nvt( fix_id: &str, group: &str, t_start: f64, t_end: f64, t_damp: f64, ) -> String

Generate an NVT (Nose-Hoover thermostat) fix.

pub fn langevin( fix_id: &str, group: &str, t_start: f64, t_end: f64, damp: f64, seed: u64, ) -> String

Generate a Langevin thermostat fix.

pub fn wall_reflect(fix_id: &str, group: &str, face: &str, coord: f64) -> String

Generate a wall/reflect fix.

pub fn setforce(fix_id: &str, group: &str, fx: f64, fy: f64, fz: f64) -> String

Generate a fix setforce command.

pub fn rigid(fix_id: &str, group: &str, style: &str) -> String

Generate a fix rigid command.