Struct Anisotropic 

pub struct Anisotropic<E> {
    pub interaction: E,
    pub r_cut: f64,
}

Compute anisotropic properties from a pair of sites.

Anisotropic provides a single implementation that computes pairwise interactions that are a function of the sites’ positions and orientations. It fills the gap between traits like SitePairEnergy which operates on site properties and AnisotropicEnergy which is a function only of the relative position and orientation.

Use Anisotropic with PairwiseCutoff in MD and MC simulations.

Example

use hoomd_interaction::{
    pairwise::{AngularMask, Anisotropic, angular_mask::Patch},
    univariate::Boxcar,
};
use hoomd_vector::Angle;
use std::f64::consts::PI;

let boxcar = Boxcar {
    epsilon: -1.0,
    left: 1.0,
    right: 1.5,
};
let masks = [Patch {
    director: [1.0, 0.0].try_into()?,
    cos_delta: (PI / 8.0).cos(),
}];

let angular_mask = Anisotropic {
    interaction: AngularMask::new(boxcar, masks),
    r_cut: 1.5,
};

Fields

interaction: E

The site-site interaction.

r_cut: f64

Maximum distance between two interacting sites.

Trait Implementations

impl<E: Clone> Clone for Anisotropic<E>

fn clone(&self) -> Anisotropic<E>

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<E: Debug> Debug for Anisotropic<E>

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

Formats the value using the given formatter.

impl<'de, E> Deserialize<'de> for Anisotropic<E>

where E: Deserialize<'de>,

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl<E> MaximumInteractionRange for Anisotropic<E>

fn maximum_interaction_range(&self) -> f64

The largest distance between two sites where the pairwise interaction may be non-zero.

impl<E: PartialEq> PartialEq for Anisotropic<E>

fn eq(&self, other: &Anisotropic<E>) -> 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<E> Serialize for Anisotropic<E>

where E: Serialize,

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl<P, R, S, E> SitePairEnergy<S> for Anisotropic<E>

where S: Position<Position = P> + Orientation<Rotation = R>, P: Vector, R: Rotation + Rotate<P>, E: AnisotropicEnergy<P, R>,

fn site_pair_energy(&self, site_properties_i: &S, site_properties_j: &S) -> f64

Compute the pair energy between two sites.

Example

use hoomd_interaction::{
    SitePairEnergy,
    pairwise::{AngularMask, Anisotropic, angular_mask::Patch},
    univariate::Boxcar,
};
use hoomd_microstate::property::OrientedPoint;
use hoomd_vector::{Angle, Cartesian};
use std::f64::consts::PI;

let boxcar = Boxcar {
    epsilon: -1.0,
    left: 1.0,
    right: 1.5,
};
let masks = [Patch {
    director: [1.0, 0.0].try_into()?,
    cos_delta: (PI / 8.0).cos(),
}];

let angular_mask = Anisotropic {
    interaction: AngularMask::new(boxcar, masks),
    r_cut: 1.5,
};

let a = OrientedPoint {
    position: Cartesian::from([0.0, 0.0]),
    orientation: Angle::from(0.0),
};
let b = OrientedPoint {
    position: Cartesian::from([1.0, 0.0]),
    orientation: Angle::from(0.0),
};
let energy = angular_mask.site_pair_energy(&a, &b);
assert_eq!(energy, 0.0);

let c = OrientedPoint {
    position: Cartesian::from([1.0, 0.0]),
    orientation: Angle::from(PI),
};
let energy = angular_mask.site_pair_energy(&a, &c);
assert_eq!(energy, -1.0);

fn site_pair_energy_initial( &self, site_properties_i: &S, site_properties_j: &S, ) -> f64

Evaluate the energy contribution from a pair of sites in the initial state.

fn is_only_infinite_or_zero() -> bool

Does this potential only ever return infinity or zero?

impl<E> StructuralPartialEq for Anisotropic<E>