Struct Bond 

pub struct Bond {
    pub a1_idx: usize,
    pub a2_idx: usize,
    pub order: BondOrder,
}

Undirected bond connecting two atoms within a structure.

Bonds store canonical atom indices (ascending order) so equality, hashing, and sorting remain stable regardless of the order in which the connection was created.

Fields

a1_idx: usize

Index of the first atom (always the lesser index after canonicalization).

a2_idx: usize

Index of the second atom (greater-or-equal to a1_idx).

order: BondOrder

Chemical multiplicity assigned to the bond.

Implementations

impl Bond

pub fn new(idx1: usize, idx2: usize, order: BondOrder) -> Self

Creates a new bond while canonicalizing the endpoint ordering.

The smaller atom index is stored in a1_idx to keep hashing and equality symmetric, ensuring duplicated bonds collapse in sets and maps.

Arguments

• idx1 - Index of one bonded atom within the owning Structure.
• idx2 - Index of the partner atom.
• order - Chemical bond order describing multiplicity or aromaticity.

Returns

A Bond whose indices are sorted so a1_idx <= a2_idx.

Trait Implementations

impl Clone for Bond

fn clone(&self) -> Bond

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Bond

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

Formats the value using the given formatter.

impl Hash for Bond

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for Bond

fn eq(&self, other: &Bond) -> 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 Copy for Bond

impl Eq for Bond

impl StructuralPartialEq for Bond