# [−]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 PairPotential for Mie

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

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

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

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

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

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

### impl Potential for Mie

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

Get the energy corresponding to the variable x

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

Get the force norm corresponding to the variable x

### impl Clone for Mie

#### fn clone(&self) -> Mie

Returns a copy of the value. Read more

#### fn clone_from(&mut self, source: &Self)1.0.0[src]

Performs copy-assignment from source. Read more

### impl FromToml for Mie

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

Do the conversion from table to Self.

## Blanket Implementations

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

#### fn to_owned(&self) -> T[src]

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

#### fn clone_into(&self, target: &mut T)[src]

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

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

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

#### fn from(t: T) -> T[src]

Performs the conversion.

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

#### fn into(self) -> U[src]

Performs the conversion.

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

#### type Error = !

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

The type returned in the event of a conversion error.

#### fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>[src]

🔬 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### Important traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow(&self) -> &T[src]

Immutably borrows from an owned value. Read more

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

#### 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.

#### fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>[src]

🔬 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### Important traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow_mut(&mut self) -> &mut T[src]

Mutably borrows from an owned value. Read more

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

#### fn get_type_id(&self) -> TypeId[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,

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

Get the energy corresponding to the variable x

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

Get the force norm corresponding to the variable x