Struct SimpleDcdWriter 

pub struct SimpleDcdWriter {
    pub header: DcdHeader,
    pub frames: Vec<DcdFrame>,
}

In-memory DCD writer.

Fields

header: DcdHeader

File header.

frames: Vec<DcdFrame>

Accumulated frames.

Implementations

impl SimpleDcdWriter

pub fn new(n_atoms: u32, timestep: f32) -> Self

Create a new writer. n_atoms is fixed for the entire trajectory.

pub fn with_title(n_atoms: u32, timestep: f32, title: &str) -> Self

Create a writer with a custom title.

pub fn add_frame(&mut self, positions: &[[f32; 3]])

Append a frame from interleaved [x, y, z] positions.

pub fn add_frame_xyz(&mut self, x: Vec<f32>, y: Vec<f32>, z: Vec<f32>)

Append a frame from separate x, y, z arrays.

pub fn frame_count(&self) -> usize

Number of frames.

pub fn to_bytes(&self) -> Vec<u8>

Serialise to a simplified DCD byte stream.

Each Fortran record is wrapped with a 4-byte integer giving the byte length of the payload (written before and after the block).

Layout:

HEADER BLOCK:
  [4] block_len
  [4] "CORD" signature
  [4] n_frames  (u32 LE)
  [4] n_atoms   (u32 LE)
  [4] timestep  (f32 LE)
  [80] title (padded with spaces)
  [4] block_len  (repeated)

per frame:
  X block: [4] len_x | x[0..n] as f32 LE | [4] len_x
  Y block: [4] len_y | y[0..n] as f32 LE | [4] len_y
  Z block: [4] len_z | z[0..n] as f32 LE | [4] len_z