[]Struct lumol::energy::BornMayerHuggins

pub struct BornMayerHuggins {
    pub a: f64,
    pub c: f64,
    pub d: f64,
    pub sigma: f64,
    pub rho: f64,
}

Born-Mayer-Huggins potential.

$$ V(x) = A \exp \left(\frac{\sigma - r}{\rho} \right) - \frac{C}{r^6} + \frac{D}{r^8} $$

where $A$, $C$ and $D$ are energetic constants; $\sigma$ and $\rho$ are length parameters.

Examples

let potential = BornMayerHuggins { a: 2.0, c: 1.0, d: 0.5, sigma: 1.5, rho: 5.3 };
assert_eq!(potential.energy(2.2), 1.7446409593340713);
assert_eq!(potential.force(2.2), 0.30992873382584607);

Fields

a: f64

Exponential term energetic constant

c: f64

1/r^6 term energetic constant

d: f64

1/r^8 term energetic constant

sigma: f64

Sphere diameter length constant

rho: f64

Width of the exponential term length constant

Trait Implementations

impl Copy for BornMayerHuggins

impl Clone for BornMayerHuggins

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

Performs copy-assignment from source. Read more

impl PairPotential for BornMayerHuggins

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

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

impl Potential for BornMayerHuggins

impl FromToml for BornMayerHuggins

Auto Trait Implementations

impl Send for BornMayerHuggins

impl Sync for BornMayerHuggins

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>, 
[src]

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
[src]

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

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.

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

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