Struct LennardJonesGauss 

pub struct LennardJonesGauss {
    pub epsilon: f64,
    pub sigma_squared: f64,
    pub r_0: f64,
    pub scale: f64,
}

Double-well potential with a steep repulsive core

U(r) = 1[\mathrm{energy}]\cdot\left[ \left(\frac{\ell}{r}\right)^{12} - 2\left(\frac{\ell}{r}\right)^{6}\right] - \varepsilon \exp \left(-\frac{(r/\ell-r_0)^2}{2\sigma^2}\right)

Compute the Lennard-Jones-Gauss (LJG) potential and force as a function of r.

Examples

use approxim::{assert_abs_diff_eq, assert_relative_eq};
use hoomd_interaction::univariate::{
    LennardJonesGauss, UnivariateEnergy, UnivariateForce,
};

let epsilon = 0.5;
let sigma_squared = 0.5;
let r_0 = 0.5_f64.powf(1.0 / 6.0);
let scale = 1.0_f64;

let lennard_jones_gauss: LennardJonesGauss = LennardJonesGauss {
    epsilon,
    sigma_squared,
    r_0,
    scale,
};
assert_relative_eq!(
    lennard_jones_gauss.energy(0.5_f64.powf(1.0 / 6.0)),
    -epsilon,
    epsilon = 1e-12
);

The parameters are public fields and may be accessed directly:

use hoomd_interaction::univariate::LennardJonesGauss;

let mut lennard_jones_gauss: LennardJonesGauss = LennardJonesGauss {
    epsilon: 1.5,
    sigma_squared: 0.02,
    r_0: 3.2,
    scale: 1.0,
};
lennard_jones_gauss.epsilon = 1.5;
lennard_jones_gauss.sigma_squared = 0.02;
lennard_jones_gauss.r_0 = 3.2;

Fields

epsilon: f64

Scale of Gaussian, in units of energy

sigma_squared: f64

Width of Gaussian, sigma^2, unitless

r_0: f64

Gaussian center, unitless

scale: f64

unit of the length scale

Trait Implementations

impl Clone for LennardJonesGauss

fn clone(&self) -> LennardJonesGauss

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for LennardJonesGauss

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for LennardJonesGauss

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for LennardJonesGauss

fn eq(&self, other: &LennardJonesGauss) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for LennardJonesGauss

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl UnivariateEnergy for LennardJonesGauss

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

Compute the energy as a function of one variable.

impl UnivariateForce for LennardJonesGauss

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

Compute force as a function of one variable.

impl StructuralPartialEq for LennardJonesGauss