[]Struct lumol::energy::Torsion

pub struct Torsion {
    pub k: f64,
    pub delta: f64,
    pub n: usize,
}

Torsion potential.

This potential is intended for use with dihedral angles, using a custom periodicity and multiple minima.

$$ V(x) = k (1 + \cos(n x - \delta))$$

where $k$ is the force constant, $n$ the periodicity of the potential, and $\delta$ the equilibrium angle.

Examples

let potential = Torsion { delta: PI / 2.0, k: 10.0, n: 3 };
assert_eq!(potential.energy(PI / 2.0), 0.0);
assert_eq!(potential.energy(PI / 3.0), 10.0);

assert!(potential.force(PI / 2.0).abs() < 1e-12);

Fields

k: f64

Force constant

delta: f64

Equilibrium value

n: usize

Multiplicity of the potential

Trait Implementations

impl DihedralPotential for Torsion

impl Copy for Torsion

impl Clone for Torsion

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

Performs copy-assignment from source. Read more

impl Potential for Torsion

impl FromToml for Torsion

Auto Trait Implementations

impl Send for Torsion

impl Sync for Torsion

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