Struct StructureData 

pub struct StructureData {

    pub entry: EntryMetadata,
    pub topology: Topology,
    pub chunks: Arc<Vec<AtomChunk>>,
    pub bonds: BondTable,
    pub anisotropy: AnisotropyTable,
    pub secondary_structure: Arc<Vec<SecondaryStructure>>,
    pub secondary_source: Arc<Vec<SecondarySource>>,
    pub annotations: AtomAnnotations,
    pub extensions: ExtensionStore,
    pub coords: CoordinateStore,
    pub dictionary: Interner,
    pub cell: Option<UnitCell>,
    pub generation: CoordinateGeneration,
    /* private fields */
}

Everything a structure holds.

Fields

entry: EntryMetadata

What the entry says about itself.

topology: Topology

The hierarchy.

chunks: Arc<Vec<AtomChunk>>

The atoms, in chunks.

bonds: BondTable

Chemical connectivity as compact edge columns.

anisotropy: AnisotropyTable

Anisotropic displacement ellipsoids as a sparse per-atom table.

secondary_structure: Arc<Vec<SecondaryStructure>>

File or analysis secondary-structure state aligned to residue rows. Empty when unavailable; otherwise one state for every residue.

secondary_source: Arc<Vec<SecondarySource>>

Where each secondary-structure state came from; the same length as secondary_structure, including when both columns are unavailable.

annotations: AtomAnnotations

Structure-local typed columns aligned exactly to atom rows.

extensions: ExtensionStore

Cold, typed domain metadata attached to this snapshot.

coords: CoordinateStore

The positions.

dictionary: Interner

The identifiers this structure interned.

cell: Option<UnitCell>

The crystallographic cell, where the file carried one.

generation: CoordinateGeneration

How many times the positions have changed.

Implementations

impl StructureData

pub fn empty() -> Self

A structure with nothing in it.

impl StructureData

pub fn model(&self, model: ModelIndex) -> Option<ModelRef<'_>>

A handle on one model.

pub fn models(&self) -> impl Iterator<Item = ModelRef<'_>>

Every model.

pub fn chain(&self, chain: ChainIndex) -> Option<ChainRef<'_>>

A handle on one chain.

pub fn residue(&self, residue: ResidueIndex) -> Option<ResidueRef<'_>>

A handle on one residue.

pub fn chains(&self) -> impl Iterator<Item = ChainRef<'_>>

Every chain, across every model.

pub fn chain_named(&self, label: &str) -> Option<ChainRef<'_>>

The chain with this label, in either namespace.

pub fn residues(&self) -> impl Iterator<Item = ResidueRef<'_>>

Every residue, across every chain.

pub fn atoms(&self) -> impl Iterator<Item = AtomRef<'_>>

Every atom, in file order.

pub fn atom(&self, atom: AtomIndex) -> Option<AtomRef<'_>>

A handle on one atom.

Trait Implementations

impl Clone for StructureData

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for StructureData

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

Formats the value using the given formatter.

impl From<StructureData> for Structure

fn from(data: StructureData) -> Self

Converts to this type from the input type.