Struct PairColumns 

pub struct PairColumns {
    pub first: Vec<u32>,
    pub second: Vec<u32>,
    pub distance: Vec<f32>,
}

A pair list split into index columns and Euclidean distances.

Fields

first: Vec<u32>

Lower atom index of every pair.

second: Vec<u32>

Higher atom index of every pair.

distance: Vec<f32>

Euclidean separation of every pair, in ångström.

Implementations

impl PairColumns

pub fn from_pairs(pairs: &[NeighborPair]) -> Self

Splits pairs into columns, taking the square root of each distance.

pub fn from_cross(pairs: &[CrossPair]) -> Self

Splits cross-set pairs into columns; indices stay local to each set.

Trait Implementations

impl Clone for PairColumns

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PairColumns

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

Formats the value using the given formatter.

impl Default for PairColumns

fn default() -> Self

Returns the “default value” for a type.

impl PartialEq for PairColumns

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for PairColumns