Struct lumol::energy::Mie

pub struct Mie { /* fields omitted */ }

Mie potential.

This is a generalization of the Lennard-Jones potential with arbitrary (floating point) exponents.

$$ V(r) = \epsilon \frac{n}{n - m} \frac{n}{m}^\frac{m}{n - m} \left[\left(\frac \sigma r \right)^n - \left(\frac \sigma r \right)^m \right] $$

where $\epsilon$ is an energetic constant, $\sigma$ is a distance constant, and $n$, $m$ are the repulsive and attractive exponents, respectively.

Restrictions

$n$ has to be larger than $m$

For $m$ smaller than 3.0, there is no analytic tail correction and the energy and force contributions will be set to zero.

Examples

let potential = Mie::new(/*sigma*/ 2.0, /*epsilon*/ 10.0, /*n*/ 12.0, /*m*/ 6.0);
assert_eq!(potential.energy(2.0), 0.0);
assert!(f64::abs(potential.energy(3.0) + 3.203365942785746) < 1e-8);

assert_eq!(potential.force(2.0), 120.0);

Implementations

impl Mie

pub fn new(sigma: f64, epsilon: f64, n: f64, m: f64) -> Mie

Return Mie potential.

Trait Implementations

impl Clone for Mie

pub fn clone(&self) -> Mie

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Copy for Mie

impl FromToml for Mie

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

Do the conversion from table to Self.

impl PairPotential for Mie

pub fn tail_energy(&self, cutoff: f64) -> f64

Compute the tail correction to the energy for the given cutoff.

pub fn tail_virial(&self, cutoff: f64) -> f64

Compute the tail correction to the virial for the given cutoff.

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles.

impl Potential for Mie

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

Get the energy corresponding to the variable x

pub fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x