Struct WeeksChandlerAnderson 

pub struct WeeksChandlerAnderson {
    pub epsilon: f64,
    pub sigma: f64,
}

Potential with a steep repulsive core.

U(r) = \begin{cases}
4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{\sigma}{r} \right)^{6} \right] + \varepsilon & r \lt 2^{1/6} \sigma \\

0 & r \ge 2^{1/6} \sigma
\end{cases}

Compute the Weeks-Chandler-Anderson (WCA) potential and force as a function of r.

Examples

Basic usage:

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

let epsilon = 1.5;
let sigma = 2.5;

let wca = WeeksChandlerAnderson { epsilon, sigma };
assert_relative_eq!(wca.energy(sigma), epsilon);
assert_abs_diff_eq!(wca.energy(2.0 * sigma), 0.0);
assert_relative_eq!(wca.energy(2.0_f64.powf(1.0 / 6.0) * sigma), 0.0);
assert_abs_diff_eq!(
    wca.force(2.0_f64.powf(1.0 / 6.0) * sigma),
    0.0,
    epsilon = 1e-12
);

The parameters are public fields and may be accessed directly:

use hoomd_interaction::univariate::WeeksChandlerAnderson;

let mut wca = WeeksChandlerAnderson::default();
wca.epsilon = 1.5;
wca.sigma = 3.0;

Fields

epsilon: f64

Energy scale ([energy]).

sigma: f64

Interaction width ([length]).

Trait Implementations

impl Clone for WeeksChandlerAnderson

fn clone(&self) -> WeeksChandlerAnderson

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for WeeksChandlerAnderson

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

Formats the value using the given formatter.

impl Default for WeeksChandlerAnderson

fn default() -> Self

Construct a WeeksChandlerAnderson with default parameters (epsilon=1.0, sigma=1.0)

Example

use hoomd_interaction::univariate::WeeksChandlerAnderson;

let wca = WeeksChandlerAnderson::default();

impl<'de> Deserialize<'de> for WeeksChandlerAnderson

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for WeeksChandlerAnderson

fn eq(&self, other: &WeeksChandlerAnderson) -> 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 WeeksChandlerAnderson

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 WeeksChandlerAnderson

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

Compute the energy as a function of one variable.

impl UnivariateForce for WeeksChandlerAnderson

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

Compute force as a function of one variable.

impl StructuralPartialEq for WeeksChandlerAnderson