Struct NeighborSkinProfile 

pub struct NeighborSkinProfile {
    pub cutoff_ratio: f32,
    pub minimum: f32,
}

Rule for deriving a one-shot neighbour-list skin from the query cutoff.

Fields

cutoff_ratio: f32

Fraction of the cutoff used as the preferred skin.

minimum: f32

Lower bound for the derived skin, in ångströms.

Implementations

impl NeighborSkinProfile

pub const BALANCED: Self

General-purpose profile used by Default.

pub fn validate(self) -> Result<(), SpatialError>

Validates finite, non-negative skin parameters.

Errors

Returns the first invalid skin field.

pub fn skin(self, cutoff: f32) -> Result<f32, SpatialError>

Computes the skin associated with cutoff.

Errors

Returns an error for invalid profile fields or a non-finite result.

Trait Implementations

impl Clone for NeighborSkinProfile

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for NeighborSkinProfile

impl Debug for NeighborSkinProfile

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

Formats the value using the given formatter.

impl Default for NeighborSkinProfile

fn default() -> Self

Returns the “default value” for a type.

impl PartialEq for NeighborSkinProfile

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for NeighborSkinProfile