Struct ObservationArchive 

pub struct ObservationArchive { /* private fields */ }

Fixed-composition archive of oracle evaluations.

Implementations

impl ObservationArchive

pub fn open(dir: impl AsRef<Path>, z: Vec<u32>, cell: [f64; 3]) -> Result<Self>

Open (or create) the archive at dir for one fixed composition. z is the per-atom atomic-number list in caller order; cell the orthorhombic box lengths. The corpus lives at dir/observations.rdb; trajectory ids continue across restarts.

pub fn append(&self, positions: &[f64], forces: &[f64], energy: f64) -> bool

Enqueue one evaluation. positions and forces are flat 3 * natoms buffers in caller order. Returns false only when the row cannot be enqueued (wrong length, archive closing); disk-side failures are counted in Self::dropped instead.

pub fn flush(&self)

Block until every previously enqueued row is committed (or counted dropped). Call before reading the corpus back.

pub fn committed(&self) -> u64

Rows committed to the corpus (including prior runs).

pub fn appended(&self) -> u64

Rows accepted by append, including any still in the writer queue (and prior runs). appended - dropped equals committed once flushed.

pub fn dropped(&self) -> u64

Rows the writer could not persist.

pub fn natoms(&self) -> usize

Atoms per row.

pub fn dir(&self) -> &Path

Archive directory.

pub fn fetch(&self, index: u64) -> Result<(Vec<f64>, Vec<f64>, f64)>

Fetch committed row index in the caller’s original atom order (the stored type-grouped permutation is inverted through the frame’s atom_ids). Flush first for a complete snapshot.

Trait Implementations

impl Drop for ObservationArchive

fn drop(&mut self)

Executes the destructor for this type.

fn pin_drop(self: Pin<&mut Self>)

🔬This is a nightly-only experimental API. (pin_ergonomics)

Execute the destructor for this type, but different to Drop::drop, it requires self to be pinned.