[]Struct lumol::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.


$n$ 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.


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);


impl Mie

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

Return Mie potential.

Trait Implementations

impl Clone for Mie

impl Copy for Mie

impl FromToml for Mie

impl PairPotential for Mie

impl Potential for Mie

Auto Trait Implementations

impl RefUnwindSafe for Mie

impl Send for Mie

impl Sync for Mie

impl Unpin for Mie

impl UnwindSafe for Mie

Blanket Implementations

impl<T> Any for T where
    T: 'static + ?Sized

impl<T> Borrow<T> for T where
    T: ?Sized

impl<T> BorrowMut<T> for T where
    T: ?Sized

impl<T> From<T> for T[src]

impl<T, U> Into<U> for T where
    U: From<T>, 

impl<T> Pointable for T

type Init = T

The type for initializers.

impl<P> Potential for P where
    P: 'static + Computation + Clone

impl<T> ToOwned for T where
    T: Clone

type Owned = T

The resulting type after obtaining ownership.

impl<T, U> TryFrom<U> for T where
    U: Into<T>, 

type Error = Infallible

The type returned in the event of a conversion error.

impl<T, U> TryInto<U> for T where
    U: TryFrom<T>, 

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

impl<V, T> VZip<V> for T where
    V: MultiLane<T>,