[]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);

Methods

impl Mie

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

Return Mie potential.

Trait Implementations

impl Copy for Mie

impl Clone for Mie

fn clone_from(&mut self, source: &Self)
1.0.0
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Performs copy-assignment from source. Read more

impl PairPotential for Mie

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

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

impl Potential for Mie

impl FromToml for Mie

Auto Trait Implementations

impl Send for Mie

impl Sync for Mie

Blanket Implementations

impl<T> From for T[src]

impl<T, U> Into for T where
    U: From<T>, 
[src]

impl<T> ToOwned for T where
    T: Clone
[src]

type Owned = T

impl<T, U> TryFrom for T where
    T: From<U>, 
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type Error = !

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

impl<T> Borrow for T where
    T: ?Sized
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impl<T> BorrowMut for T where
    T: ?Sized
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impl<T, U> TryInto for T where
    U: TryFrom<T>, 
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type Error = <U as TryFrom<T>>::Error

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

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

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