Struct lumol::Wolf

pub struct Wolf { /* fields omitted */ }

Wolf summation for coulombic interactions.

This is a fast, direct, pairwise summation for coulombic potential [Wolf1999].

Examples

// A relatively large cutoff is needed for Wolf summation
let wolf = Wolf::new(12.0);

// Setup a system containing a NaCl pair
let mut system = System::with_cell(UnitCell::cubic(30.0));

let mut na = Particle::new("Na");
na.charge = 1.0;
na.position = Vector3D::new(0.0, 0.0, 0.0);

let mut cl = Particle::new("Cl");
cl.charge = -1.0;
cl.position = Vector3D::new(2.0, 0.0, 0.0);

system.add_molecule(Molecule::new(na));
system.add_molecule(Molecule::new(cl));

// Use Wolf summation for electrostatic interactions
system.set_coulomb_potential(Box::new(wolf));

assert_eq!(system.potential_energy(), -0.0729290269539354);

[Wolf1999]: Wolf, D. et al. J. Chem. Phys. 110, 8254 (1999).

Implementations

impl Wolf

pub fn new(cutoff: f64) -> Wolf

Create a new Wolf summation, using a real-space cutoff of cutoff.

Trait Implementations

impl Clone for Wolf

pub fn clone(&self) -> Wolf

Returns a copy of the value.

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

Performs copy-assignment from source.

impl CoulombicPotential for Wolf

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 FromToml for Wolf

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

Do the conversion from table to Self.

impl GlobalCache for Wolf

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 Wolf

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.