Struct Checkpoint 

pub struct Checkpoint {
    pub label: String,
    pub positions: Vec<f64>,
    pub velocities: Vec<f64>,
    pub step: u64,
    pub time: f64,
    pub box_vectors: [f64; 9],
    pub scalars: HashMap<String, f64>,
}

Simulation checkpoint: serialises/deserialises the key state vectors.

Fields

label: String

Checkpoint label (e.g. "step_1000").

positions: Vec<f64>

Atom positions [n_atoms * 3].

velocities: Vec<f64>

Atom velocities [n_atoms * 3].

step: u64

Simulation step number.

time: f64

Simulation time (ps).

box_vectors: [f64; 9]

Box vectors (9 elements, row-major 3x3).

scalars: HashMap<String, f64>

Optional additional scalar fields.

Implementations

impl Checkpoint

pub fn new(label: &str, step: u64, time: f64) -> Self

Create a new checkpoint.

pub fn write_to_file(&self, file: &mut Hdf5File) -> Hdf5Result<()>

Write this checkpoint into an HDF5 file under /checkpoints/label`.

pub fn read_from_file(file: &Hdf5File, label: &str) -> Hdf5Result<Self>

Restore a checkpoint from an HDF5 file.

Trait Implementations

impl Clone for Checkpoint

fn clone(&self) -> Checkpoint

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Checkpoint

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

Formats the value using the given formatter.