Struct Shifted 

pub struct Shifted<F> {
    pub f: F,
    pub r_shift: f64,
}

Shift another potential to 0 at a given r.

U(r) = f(r) - f(r_\mathrm{shift})

Example

Shifted Lennard-Jones:

use approxim::{assert_abs_diff_eq, assert_relative_eq};
use hoomd_interaction::univariate::{
    LennardJones, Shifted, UnivariateEnergy,
};

let epsilon = 1.5;
let sigma = 1.0;
let r_shift = 2.5;
let lj: LennardJones = LennardJones { epsilon, sigma };
let shifted_lj = Shifted {
    f: lj.clone(),
    r_shift,
};

assert_abs_diff_eq!(shifted_lj.energy(r_shift), 0.0);
assert_relative_eq!(
    shifted_lj.energy(2.0_f64.powf(1.0 / 6.0) * sigma),
    -epsilon - lj.energy(r_shift)
);

Fields can be accessed directly, including those of the original potential f:

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

let epsilon = 1.5;
let sigma = 1.0;
let r_shift = 2.5;
let mut shifted_lj = Shifted {
    f: LennardJones::<12, 6> { epsilon, sigma },
    r_shift,
};

shifted_lj.r_shift = 3.0;
shifted_lj.f.sigma = 1.2;

Fields

f: F

The original potential.

r_shift: f64

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

Trait Implementations

impl<F: Clone> Clone for Shifted<F>

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

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<F: Debug> Debug for Shifted<F>

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

Formats the value using the given formatter.

impl<F> Default for Shifted<F>

where F: Default,

fn default() -> Self

Construct a shifted potential with default parameters

The defaults are: f = F::default() r_shift = 0.0

Example

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

let shifted_lj = Shifted::<LennardJones>::default();

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

fn eq(&self, other: &Shifted<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 Shifted<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 Shifted<F>

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

Compute the energy as a function of one variable.

impl<F: UnivariateForce> UnivariateForce for Shifted<F>

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

Compute force as a function of one variable.

impl<F> StructuralPartialEq for Shifted<F>