Struct DcdWriter 

pub struct DcdWriter {
    pub path: PathBuf,
    pub n_atoms: u32,
    pub delta: f32,
    /* private fields */
}

DCD trajectory writer — produces files in the standard CHARMM/NAMD binary DCD format that can be read by DcdReader and common molecular dynamics visualisation tools (VMD, NAMD, etc.).

Usage

use oxiphysics_io::DcdWriter;

let mut w = DcdWriter::new("/tmp/traj.dcd", 10, 2.0e-3).unwrap();
// write frames …
w.finalize().unwrap();  // patches the frame count in the header

Fields

path: PathBuf

Output path.

n_atoms: u32

Number of atoms per frame.

delta: f32

Integration time-step (ps).

Implementations

impl DcdWriter

pub fn new(path: impl Into<PathBuf>, n_atoms: u32, delta: f32) -> Result<Self>

Create a new DcdWriter, truncating / creating the output file and writing an initial DCD header.

pub fn write_frame(&mut self, frame: &ParticleFrame) -> Result<()>

Append one coordinate frame to the DCD file.

The frame must contain at least n_atoms positions; extra positions are silently ignored, missing ones are padded with 0.0.

pub fn finalize(&self) -> Result<()>

Patch the frame count stored in the DCD header (byte offset 8) with the actual number of frames written, then flush the file.

Call this once after all frames have been written.

Trait Implementations

impl Debug for DcdWriter

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

Formats the value using the given formatter.