Struct ChunkedTrajectory 

pub struct ChunkedTrajectory {
    pub n_frames: usize,
    pub n_atoms: usize,
    pub chunk_size: usize,
    pub frames: Vec<Vec<[f64; 3]>>,
}

A trajectory divided into fixed-size chunks of frames.

Fields

n_frames: usize

Total number of frames in the full trajectory.

n_atoms: usize

Number of atoms per frame.

chunk_size: usize

Number of frames per chunk.

frames: Vec<Vec<[f64; 3]>>

All frames stored as Vec<\[f64; 3\]> (one entry per atom).

Implementations

impl ChunkedTrajectory

pub fn new(n_atoms: usize, chunk_size: usize) -> Self

Create an empty trajectory with the given parameters.

pub fn push_frame(&mut self, frame: Vec<[f64; 3]>)

Append a frame to the trajectory.

pub fn n_chunks(&self) -> usize

Number of chunks needed to cover all frames.

Trait Implementations

impl Clone for ChunkedTrajectory

fn clone(&self) -> ChunkedTrajectory

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ChunkedTrajectory

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

Formats the value using the given formatter.