Struct AtomCollection

pub struct AtomCollection { /* private fields */ }

Atom Collection

The core data structure of ferritin-core.

it strives to be simple, high performance, and extensible using traits.

Implementations

impl AtomCollection

pub fn new( size: usize, coords: Vec<[f32; 3]>, res_ids: Vec<i32>, res_names: Vec<String>, is_hetero: Vec<bool>, elements: Vec<Element>, atom_names: Vec<String>, chain_ids: Vec<String>, bonds: Option<Vec<Bond>>, ) -> Self

pub fn calculate_chain_indices(&mut self)

pub fn calculate_displacement(&self)

pub fn calculate_distance(&self, _atoms: AtomCollection)

pub fn connect_via_residue_names(&mut self)

pub fn connect_via_distance(&self) -> Vec<Bond>

pub fn get_size(&self) -> usize

pub fn get_atom_name(&self, idx: usize) -> &String

pub fn get_bonds(&self) -> Option<&Vec<Bond>>

pub fn get_chain_id(&self, idx: usize) -> &String

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

pub fn get_coords(&self) -> &Vec<[f32; 3]>

pub fn get_element(&self, idx: usize) -> &Element

pub fn get_elements(&self) -> &Vec<Element>

pub fn get_is_hetero(&self, idx: usize) -> bool

pub fn get_resnames(&self) -> &Vec<String>

pub fn get_res_id(&self, idx: usize) -> &i32

pub fn get_resids(&self) -> &Vec<i32>

pub fn get_res_name(&self, idx: usize) -> &String

pub fn get_residue_start_indices(&self) -> Option<&Vec<i32>>

pub fn iter_coords_and_elements( &self, ) -> impl Iterator<Item = (&[f32; 3], &Element)>

pub fn iter_chains(&self) -> impl Iterator<Item = ChainView<'_>>

pub fn iter_residues(&self) -> Box<dyn Iterator<Item = ResidueView<'_>> + '_>

pub fn iter_residues_aminoacid( &self, ) -> impl Iterator<Item = ResidueView<'_>> + '_

Iterates over amino acid residues in the collection

Returns a filtered iterator that only includes standard amino acid residues

Trait Implementations

impl Clone for AtomCollection

fn clone(&self) -> AtomCollection

Returns a copy of the value.

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

Performs copy-assignment from source.