Struct HardShape 

pub struct HardShape<G>(pub G);

Infinite energy when sites overlap, 0 when they don’t (not differentiable).

HardShape represents each site with a hard orientable shape.

The generic type names are:

• G: The shape type.

Example

use hoomd_geometry::{Convex, shape::Rectangle};
use hoomd_interaction::pairwise::HardShape;

let square = Rectangle::with_equal_edges(1.0.try_into()?);
let hard_shape = HardShape(Convex(square));

Tuple Fields

0: G

Trait Implementations

impl<G: Clone> Clone for HardShape<G>

fn clone(&self) -> HardShape<G>

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<G: Debug> Debug for HardShape<G>

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

Formats the value using the given formatter.

impl<'de, G> Deserialize<'de> for HardShape<G>

where G: Deserialize<'de>,

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl<G> MaximumInteractionRange for HardShape<G>

where G: BoundingSphereRadius,

fn maximum_interaction_range(&self) -> f64

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

impl<G: PartialEq> PartialEq for HardShape<G>

fn eq(&self, other: &HardShape<G>) -> 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<G> Serialize for HardShape<G>

where G: Serialize,

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl<G, S, R, P> SitePairEnergy<S> for HardShape<G>

where S: Position<Position = P> + Orientation<Rotation = R>, G: IntersectsAtGlobal<G, P, R>,

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

Compute the energy contribution from a pair of sites.

A pair of hard shapes contributes an infinite energy when they overlap, and zero when they do not.

Example

use hoomd_geometry::{Convex, shape::Rectangle};
use hoomd_interaction::{SitePairEnergy, pairwise::HardShape};
use hoomd_microstate::property::OrientedPoint;
use hoomd_vector::{Angle, Cartesian};
use std::f64::consts::PI;

let square = Rectangle::with_equal_edges(1.0.try_into()?);
let hard_shape = HardShape(Convex(square));

let a = OrientedPoint {
    position: Cartesian::from([1.0, -1.0]),
    orientation: Angle::from(PI / 2.0),
};
let b = OrientedPoint {
    position: Cartesian::from([2.0, 0.0]),
    orientation: Angle::from(PI / 4.0),
};

assert_eq!(hard_shape.site_pair_energy(&a, &b), 0.0);

let c = OrientedPoint {
    position: Cartesian::from([1.5, -0.5]),
    orientation: Angle::from(PI / 4.0),
};

assert_eq!(hard_shape.site_pair_energy(&a, &c), f64::INFINITY);

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.

Hard shapes are assumed to be non-overlapping in the initial state. This method always returns zero.

fn is_only_infinite_or_zero() -> bool

Does this potential only ever return infinity or zero?

impl<G> StructuralPartialEq for HardShape<G>