Struct ChunkBuilder 

pub struct ChunkBuilder { /* private fields */ }

Accumulates atoms and closes chunks at residue boundaries.

Rows are appended in file order. A chunk is closed once it is at or past the target size and the next atom starts a new residue, which is what keeps the no-straddling guarantee without splitting a large residue.

Examples

use molframe_core::chunk::{AtomRecord, ChunkBuilder};
use molframe_core::{AltId, Element, OptionalSymbol, Presence, ResidueIndex, SymbolId};

let mut builder = ChunkBuilder::new();
builder.push(AtomRecord {
    position: Some([1.0, 2.0, 3.0]),
    element: Element::CARBON,
    atom_name: SymbolId::from_raw(0),
    auth_atom_name: OptionalSymbol::NONE,
    alternate_component_id: OptionalSymbol::NONE,
    alt_id: AltId::BLANK,
    residue: ResidueIndex::new(0),
    occupancy: (1.0, Presence::Present),
    b_factor: (12.5, Presence::Present),
    formal_charge: (0, Presence::Inapplicable),
    atom_site_id: 1,
});

let (chunks, coords) = builder.finish();
assert_eq!(chunks.len(), 1);
assert_eq!(coords.len(), 1);
assert!(chunks[0].stats().elements.contains(Element::CARBON));

Implementations

impl ChunkBuilder

pub fn new() -> Self

Creates a builder using the default chunk size.

pub fn with_target(target: u32) -> Self

Creates a builder that closes chunks at target atoms.

Exists for tests and for callers that know their access pattern; the default is what a file read uses.

pub fn reserve(&mut self, atoms: usize)

Reserves room for atoms positions.

pub fn start_model(&mut self, model: u32)

Declares which model the atoms that follow belong to.

Closes the current chunk, because a chunk’s model is constant by construction and that is what lets the column vanish entirely.

pub fn push(&mut self, record: AtomRecord)

Appends an atom.

pub fn finish(self) -> (Vec<AtomChunk>, CoordinateBlock)

Closes the last chunk and returns everything built.

Trait Implementations

impl Debug for ChunkBuilder

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

Formats the value using the given formatter.

impl Default for ChunkBuilder

fn default() -> Self

Returns the “default value” for a type.