Struct DcdWriter 

pub struct DcdWriter {
    pub n_atoms: usize,
    pub n_frames: usize,
    /* private fields */
}

Writer that produces CHARMM DCD trajectory files as a byte buffer.

The DCD format uses Fortran-style 4-byte record markers before and after each block.

Fields

n_atoms: usize

Number of atoms.

n_frames: usize

Number of frames written so far.

Implementations

impl DcdWriter

pub fn new(n_atoms: usize, dt: f32) -> Self

Create a new DCD writer for n_atoms atoms and the given time step.

pub fn write_frame(&mut self, x: &[f32], y: &[f32], z: &[f32])

Append one frame (x, y, z coordinate arrays) to the buffer.

Each array must have length n_atoms.

pub fn finalize(self) -> Vec<u8>

Finalise and return the complete DCD byte buffer.

Patches the NFILE field in the header with the actual frame count.

Trait Implementations

impl Debug for DcdWriter

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

Formats the value using the given formatter.