[]Trait lumol::sim::Propagator

pub trait Propagator {
    fn temperature_strategy(&self) -> TemperatureStrategy;
fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom;
fn propagate(&mut self, system: &mut System); fn setup(&mut self, &System) { ... }
fn finish(&mut self, &System) { ... } }

The propagator trait is the main algorithm of a simulation, i.e. the one which update the system. The main function here is propagate, which should propagate the simulation for one step.

Required Methods

Get the temperature computation strategy for this propagator.

This function is called once at thr beginning of the simulation

Get the number of degrees of freedom simulated by this propagator

This function is called once at thr beginning of the simulation

Propagate the system for one simulation step.

Provided Methods

Setup code, preparing all the meta-information needed about the simulation.

Finish the simulation, and maybe output some information about it

Implementors

impl Propagator for MonteCarlo

Print some informations about moves to screen

impl Propagator for MolecularDynamics

impl Propagator for Minimization