Struct AtomicConformation 

pub struct AtomicConformation {
    pub x: Vec<f32>,
    pub y: Vec<f32>,
    pub z: Vec<f32>,
    pub occupancy: Option<Vec<f32>>,
    pub b_iso: Option<Vec<f32>>,
    pub confidence: Option<Vec<f32>>,
}

Per-model coordinate data — varies across trajectory frames.

Coordinates are stored as struct-of-arrays (SoA): x[i], y[i], z[i] for atom i. This layout is cache-friendly for common operations that process one coordinate component at a time (e.g., computing pairwise distances, centroid calculations).

Host-side only

Coordinates are plain Vec<f32> — no GPU tensors or device types. ferritin-core is intentionally framework-agnostic.

Fields

x: Vec<f32>

X coordinates (Å), one per atom.

y: Vec<f32>

Y coordinates (Å), one per atom.

z: Vec<f32>

Z coordinates (Å), one per atom.

occupancy: Option<Vec<f32>>

Occupancy for each atom (0.0–1.0), or None if not recorded.

b_iso: Option<Vec<f32>>

Isotropic B-factor (temperature factor) for each atom, or None. For predicted structures use [confidence] instead to avoid semantic ambiguity.

confidence: Option<Vec<f32>>

Per-atom confidence score (e.g. pLDDT from AlphaFold / ESM3), or None.

Kept separate from b_iso so callers can distinguish experimental B-factors from model confidence without inspecting metadata.

Implementations

impl AtomicConformation

pub fn n_atoms(&self) -> usize

Number of atoms.

pub fn coord(&self, i: usize) -> [f32; 3]

Get [x, y, z] for atom i.

Panics

Panics if i >= n_atoms().

Trait Implementations

impl Clone for AtomicConformation

fn clone(&self) -> AtomicConformation

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomicConformation

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

Formats the value using the given formatter.