Struct Bonds 

pub struct Bonds {
    pub atom_a: Vec<u32>,
    pub atom_b: Vec<u32>,
    pub order: Vec<u8>,
    pub atom_bond_starts: Vec<u32>,
}

Bond connectivity stored as SoA (struct-of-arrays).

atom_a and atom_b are atom indices; order is bond order (1 = single, 2 = double, etc.).

After construction the arrays are sorted by atom_a so that atom_bond_starts[i]..atom_bond_starts[i+1] gives the bond range for atom i.

Fields

atom_a: Vec<u32>

First atom index for each bond (sorted).

atom_b: Vec<u32>

Second atom index for each bond.

order: Vec<u8>

Bond order for each bond (1 = single, 2 = double, 3 = triple, etc.).

atom_bond_starts: Vec<u32>

CSR-style start index into bonds arrays, indexed by atom.

atom_bond_starts.len() == n_atoms + 1; atom i’s bonds span atom_bond_starts[i]..atom_bond_starts[i+1].

Implementations

impl Bonds

pub fn from_unsorted( atom_a: Vec<u32>, atom_b: Vec<u32>, order: Vec<u8>, n_atoms: usize, ) -> Self

Construct from parallel atom_a/atom_b/order vectors.

Sorts bonds by atom_a and builds the atom_bond_starts CSR index.

Panics

Panics if atom_a, atom_b, and order have different lengths, or if any atom index is >= n_atoms.

pub fn bonds_for_atom( &self, atom_idx: usize, ) -> impl Iterator<Item = (u32, u8)> + '_

Returns an iterator over (atom_b, order) pairs for all bonds from atom_idx.

Only bonds where atom_idx appears as atom_a are returned. For undirected traversal, callers should also check the reverse (atom_b side) or store both directions when constructing.

pub fn len(&self) -> usize

Number of bonds.

pub fn is_empty(&self) -> bool

Returns true if there are no bonds.

Trait Implementations

impl Clone for Bonds

fn clone(&self) -> Bonds

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Bonds

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

Formats the value using the given formatter.