Struct lumol::sim::Minimization

pub struct Minimization { /* fields omitted */ }

Minimization propagator for simulations.

The minimization stops when the energy difference between the previous and the current step is lower than the energy criterion, or when the maximal squared norm of the atomic force is lower than the force criterion.

Implementations

impl Minimization

pub fn new(
    minimizer: Box<dyn Minimizer + 'static, Global>,
    tolerance: Tolerance
) -> Minimization

Create a new Minimization using the given minimizer and specific energy and force tolerance.

pub fn converged(&self) -> bool

Check if the minimization has converged.

Trait Implementations

impl FromToml for Minimization

pub fn from_toml(config: &Map<String, Value>) -> Result<Minimization, Error>

Do the conversion from table to Self.

impl Propagator for Minimization

pub fn temperature_strategy(&self) -> TemperatureStrategy

Get the temperature computation strategy for this propagator.

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

Get the number of degrees of freedom simulated by this propagator

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

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

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

Propagate the system for one simulation step.

fn finish(&mut self, &System)

Finish the simulation, and maybe output some information about it