Struct PositionBlock 

pub struct PositionBlock {
    pub n_frames: usize,
    pub n_atoms: usize,
    pub values: Vec<f64>,
}

Positions of every frame, one row-major f64 buffer.

A parse failure is the error::LocatedParseError from the boundary scan or the span parse that failed. The path is not opened again.

The boundary walk records each frame start. Each worker then parses only its span and writes that frame’s coordinates at frame * n_atoms * 3. The returned buffer is the only retained coordinate storage. A file whose frames do not share one atom count is rejected, because the buffer is rectangular. Rectangular coordinates for every frame of one file.

values is row-major x, y, z, index frame * n_atoms * 3 + atom * 3. That Vec is the only coordinate allocation. Python read_positions moves it into the NumPy array and does not copy the doubles again.

Fields

n_frames: usize

n_atoms: usize

values: Vec<f64>

Trait Implementations

impl Debug for PositionBlock

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

Formats the value using the given formatter.