Struct Structure 

pub struct Structure {
    pub id: String,
    pub chains: Vec<Chain>,
}

A complete macromolecular structure (one or more chains).

Fields

id: String

PDB identifier or user-supplied name.

chains: Vec<Chain>

Chains in this structure.

Implementations

impl Structure

pub fn chain_count(&self) -> usize

Number of chains.

pub fn residue_count(&self) -> usize

Total residues across all chains.

pub fn atom_count(&self) -> usize

Total atoms across all chains.

pub fn get_chain(&self, id: char) -> Option<&Chain>

Get a chain by its single-character ID.

pub fn all_atoms(&self) -> Vec<&Atom>

Collect all atoms across all chains.

pub fn alpha_carbons(&self) -> Vec<&Atom>

Collect all alpha carbon atoms across all chains.

pub fn center_of_mass(&self) -> Point3D

Geometric center of mass of all atoms.

Trait Implementations

impl Annotated for Structure

fn name(&self) -> &str

A human-readable name or identifier.

fn description(&self) -> Option<&str>

An optional description.

impl Clone for Structure

fn clone(&self) -> Structure

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl ContentAddressable for Structure

fn content_hash(&self) -> String

Return the content hash as a hex string (e.g. SHA-256).

impl Debug for Structure

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

Formats the value using the given formatter.

impl Summarizable for Structure

fn summary(&self) -> String

A one-line summary suitable for display.