Struct LennardJones 

pub struct LennardJones { /* private fields */ }

Lennard-Jones 12-6 potential U = 4ε[(σ/r)¹² − (σ/r)⁶].

Implementations

impl LennardJones

pub fn new(epsilon: Fix128, sigma: Fix128) -> Result<Self, PairPotentialError>

Well depth ε ≥ 0 and zero-crossing distance σ > 0.

Errors

PairPotentialError::NonPositiveSigma, PairPotentialError::NegativeEpsilon.

pub const fn epsilon(&self) -> Fix128

Well depth ε.

pub const fn sigma(&self) -> Fix128

Zero-crossing distance σ.

Trait Implementations

impl Clone for LennardJones

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for LennardJones

impl Debug for LennardJones

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

Formats the value using the given formatter.

impl Eq for LennardJones

impl PairPotential for LennardJones

fn energy(&self, r: Fix128) -> Result<Fix128, PairPotentialError>

Potential energy U(r) at distance r > 0.

fn force(&self, r: Fix128) -> Result<Fix128, PairPotentialError>

Radial force F(r) = −dU/dr at r > 0 (positive = repulsive).

fn force_on_first(&self, d: Vec3Fix) -> Result<Vec3Fix, PairPotentialError>

Force on the first particle of a pair separated by d = x_i − x_j: F(|d|) d / |d|. The second particle receives the negative.

impl PartialEq for LennardJones

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for LennardJones