Struct gosh_model::LennardJones

pub struct LennardJones {
    pub epsilon: f64,
    pub sigma: f64,
    pub derivative_order: usize,
}

Fields

epsilon: f64

Energy constant of the Lennard-Jones potential

sigma: f64

Distance constant of the Lennard-Jones potential

derivative_order: usize

Implementations

impl LennardJones

pub fn evaluate(&self, positions: &[[f64; 3]], forces: &mut [[f64; 3]]) -> f64

Evaluate energy and forces

Trait Implementations

impl ChemicalModel for LennardJones

fn compute(&mut self, mol: &Molecule) -> Result<Computed>

Define how to compute molecular properties, such as energy, forces, or structure …

fn compute_bunch(&mut self, _mols: &[Molecule]) -> Result<Vec<Computed>>

Define how to compute the properties of a bunch of molecules, mainly for reduce IO costs of small molecule calculations.

impl Clone for LennardJones

fn clone(&self) -> LennardJones

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for LennardJones

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for LennardJones

fn default() -> Self

Returns the “default value” for a type.

impl Copy for LennardJones