[]Struct lumol::energy::Morse

pub struct Morse {
    pub a: f64,
    pub x0: f64,
    pub depth: f64,
}

Morse potential

$$ V(x) = \text{depth} * \left( 1 - \exp(a (x_0 - x))^2 \right)$$

where the parameters are $x_0$ for the equilibrium value, depth for the well depth, and $a$ for the well width.

Examples

let potential = Morse { a: 2.0, x0: 1.3, depth: 4.0 };
assert_eq!(potential.energy(1.0), 2.703517287822119);
assert_eq!(potential.force(1.0), -37.12187076378477);

Fields

a: f64

Exponential term width value

x0: f64

Equilibrium value

depth: f64

Well depth value

Trait Implementations

impl DihedralPotential for Morse

impl BondPotential for Morse

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

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

impl Copy for Morse

impl AnglePotential for Morse

impl Clone for Morse

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

Performs copy-assignment from source. Read more

impl PairPotential for Morse

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

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

impl Potential for Morse

impl FromToml for Morse

Auto Trait Implementations

impl Send for Morse

impl Sync for Morse

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