[]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

Return Mie potential.

Trait Implementations

impl PairPotential for Mie

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

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

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

impl Potential for Mie

Get the energy corresponding to the variable x

Get the force norm corresponding to the variable x

impl Copy for Mie

impl Clone for Mie

Returns a copy of the value. Read more

Performs copy-assignment from source. Read more

impl FromToml for Mie

Do the conversion from table to Self.

Auto Trait Implementations

impl Send for Mie

impl Sync for Mie

Blanket Implementations

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

Creates owned data from borrowed data, usually by cloning. Read more

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

recently added

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T> From for T
[src]

Performs the conversion.

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

Performs the conversion.

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

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

The type returned in the event of a conversion error.

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

Performs the conversion.

impl<T> Borrow for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Immutably borrows from an owned value. Read more

impl<T, U> TryInto for T where
    U: TryFrom<T>, 
[src]

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

The type returned in the event of a conversion error.

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

Performs the conversion.

impl<T> BorrowMut for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Mutably borrows from an owned value. Read more

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

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

this method will likely be replaced by an associated static

Gets the TypeId of self. Read more

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

Get the energy corresponding to the variable x

Get the force norm corresponding to the variable x