[]Trait lumol::sim::min::Minimizer

pub trait Minimizer {
    fn minimize(&mut self, system: &mut System) -> Tolerance;
fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom; fn setup(&mut self, &System) { ... } }

The Minimizer trait define minimization interface.

A minimizer is an algorithm responsible for finding new configurations of lower energy.

Required methods

fn minimize(&mut self, system: &mut System) -> Tolerance

Find a new configuration of lower energy, and return the corresponding values for energy and forces.

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

Get the number of degrees of freedom simulated by this minimizer

This function is called once at thr beginning of the simulation

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Provided methods

fn setup(&mut self, &System)

Setup the minimizer. This function is called once at the begining of every simulation run.

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Implementors

impl Minimizer for SteepestDescent

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