Struct Xplor 

pub struct Xplor<F> {
    pub f: F,
    pub r_cut: f64,
    pub r_smooth: f64,
}

Smoothly shift a potential (and its force) to 0 at some r_cut, beginning at r_smooth.

U(r) = S(r) \cdot f(r)

where:

S(r) =
\begin{cases}
1 & r < r_{\mathrm{on}} \\
\frac{(r_{\mathrm{cut}}^2 - r^2)^2 \cdot
(r_{\mathrm{cut}}^2 + 2r^2 -
3r_{\mathrm{on}}^2)}{(r_{\mathrm{cut}}^2 -
r_{\mathrm{on}}^2)^3}
& r_{\mathrm{on}} < r \le r_{\mathrm{cut}} \\
0 & r \ge r_{\mathrm{cut}} \\
\end{cases}

Example

use hoomd_interaction::univariate::{LennardJones, Xplor};

let epsilon = 1.5;
let sigma = 1.0;
let r_cut = 2.5 * sigma;
let r_smooth = 1.5 * sigma;
let xplor_lj = Xplor { f: LennardJones::<12,6> { epsilon, sigma }, r_cut, r_smooth };

Fields

f: F

The original potential.

r_cut: f64

r value ([length]) where the smoothed potential will be 0.

r_smooth: f64

r value ([length]) where the smoothing function is enabled. Should be less than r_cut

Trait Implementations

impl<F: Clone> Clone for Xplor<F>

fn clone(&self) -> Xplor<F>

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<F: Debug> Debug for Xplor<F>

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

Formats the value using the given formatter.

impl<'de, F> Deserialize<'de> for Xplor<F>

where F: Deserialize<'de>,

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl<F: PartialEq> PartialEq for Xplor<F>

fn eq(&self, other: &Xplor<F>) -> 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<F> Serialize for Xplor<F>

where F: Serialize,

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl<F: UnivariateEnergy> UnivariateEnergy for Xplor<F>

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

Compute the energy as a function of one variable.

impl<F: UnivariateForce + UnivariateEnergy> UnivariateForce for Xplor<F>

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

Compute force as a function of one variable.

impl<F> StructuralPartialEq for Xplor<F>