Struct lumol::SharedEwald

pub struct SharedEwald(_);

Thread-sade wrapper around Ewald implementing CoulombicPotential.

This wrapper allow to share a Ewald solver between threads (make it Send + Sync) while still using caching in Monte Carlo simulations (with interior mutability).

Implementations

impl SharedEwald

pub fn new(ewald: Ewald) -> SharedEwald

Wrap ewald in a thread-safe structure.

Example

let ewald = SharedEwald::new(Ewald::new(12.5, 10, None));
let boxed: Box<dyn CoulombicPotential> = Box::new(ewald);

Trait Implementations

impl Clone for SharedEwald

pub fn clone(&self) -> SharedEwald

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl CoulombicPotential for SharedEwald

pub fn set_restriction(&mut self, restriction: PairRestriction)

Set the pair restriction scheme to use to the given restriction. All future call to GlobalPotential::energy, GlobalPotential::force or GlobalPotential::virial should use this restriction.

impl GlobalCache for SharedEwald

pub fn move_molecule_cost(
    &self,
    configuration: &Configuration,
    molecule_id: usize,
    new_positions: &[Vector3D]
) -> f64

Get the cost of moving a rigid molecule in the system.

pub fn update(&self)

Update the cache as needed after a call to move_molecule_cost.

impl GlobalPotential for SharedEwald

pub fn cutoff(&self) -> Option<f64>

Return the cut off radius.

pub fn energy(&self, configuration: &Configuration) -> f64

Compute the energetic contribution of this potential

pub fn forces(&self, configuration: &Configuration, forces: &mut [Vector3D])

Compute the force contribution of this potential. This function should return a vector containing the force acting on each particle in the configuration.

pub fn atomic_virial(&self, configuration: &Configuration) -> Matrix3

Compute the total virial contribution of this potential, using the atomic virial definition

pub fn molecular_virial(&self, configuration: &Configuration) -> Matrix3

Compute the total virial contribution of this potential, using the molecular virial definition. This default to atomic_virial.