UnivariateEnergy

hoomd_interaction::univariate

Trait UnivariateEnergy 

Source 
pub trait UnivariateEnergy {
    // Required method
    fn energy(&self, r: f64) -> f64;
}
Expand description

Computes energy as a function of one variable.

A univariate energy is function only of one variable. Often, this is distance between two points: $U(r)$, but it could be a distance from a point to a surface, or any other single variable.

Implement UnivariateEnergy on a custom type or use one of the provided potentials in univariate in MD or MC simulations.

§Examples

Set a custom potential using a closure:

use hoomd_interaction::univariate::UnivariateEnergy;

let a = 2.0;
let custom = |r: f64| a / (r.powi(12));

let energy = custom.energy(1.0);
assert_eq!(energy, 2.0);

Implement a custom potential via a type:

use hoomd_interaction::univariate::UnivariateEnergy;

struct Custom {
    a: f64,
}

impl UnivariateEnergy for Custom {
    fn energy(&self, r: f64) -> f64 {
        self.a / r.powi(12)
    }
}

let custom = Custom { a: 2.0 };

let energy = custom.energy(1.0);
assert_eq!(energy, 2.0);

Required Methods§

Source

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

Compute the energy as a function of one variable.

U(r)

Implementors§