[−]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

`fn temperature_strategy(&self) -> TemperatureStrategy`

Get the temperature computation strategy for this propagator.

This function is called once at thr beginning of the simulation

`fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom`

Get the number of degrees of freedom simulated by this propagator

This function is called once at thr beginning of the simulation

`fn propagate(&mut self, system: &mut System)`

Propagate the system for one simulation step.

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Provided methods

`fn setup(&mut self, &System)`

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

`fn finish(&mut self, &System)`

Finish the simulation, and maybe output some information about it

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Implementors

`impl Propagator for Minimization`

`pub fn temperature_strategy(&self) -> TemperatureStrategy`

`pub fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom`

`pub fn setup(&mut self, system: &System)`

`pub fn propagate(&mut self, system: &mut System)`

`impl Propagator for MolecularDynamics`

`pub fn temperature_strategy(&self) -> TemperatureStrategy`

`pub fn degrees_of_freedom(&self, &System) -> DegreesOfFreedom`

`pub fn setup(&mut self, system: &System)`

`pub fn propagate(&mut self, system: &mut System)`

`pub fn finish(&mut self, system: &System)`

`impl Propagator for MonteCarlo`

`pub fn temperature_strategy(&self) -> TemperatureStrategy`

`pub fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom`

`pub fn setup(&mut self, system: &System)`

`pub fn propagate(&mut self, system: &mut System)`

`pub fn finish(&mut self, &System)`

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