Struct SimpleXtcWriter 

pub struct SimpleXtcWriter {
    pub frames: Vec<XtcFrame>,
}

In-memory XTC-like writer.

Fields

frames: Vec<XtcFrame>

All frames accumulated so far.

Implementations

impl SimpleXtcWriter

pub fn new() -> Self

Create an empty writer.

pub fn add_frame(&mut self, step: i32, time: f32, positions: Vec<[f32; 3]>)

Append a frame. The box matrix is set to an identity-like 3 nm cube.

pub fn add_frame_with_box( &mut self, step: i32, time: f32, positions: Vec<[f32; 3]>, box_matrix: [[f32; 3]; 3], )

Append a frame with a custom box matrix.

pub fn frame_count(&self) -> usize

Number of frames currently stored.

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

Serialise to bytes.

Binary layout:

[4]  magic  (u32 LE) = 0x58544300
[4]  n_frames (u32 LE)
per frame:
  [4]  step     (i32 LE)
  [4]  time     (f32 LE)
  [4]  n_atoms  (u32 LE)
  [36] box_matrix (9 × f32 LE, row-major)
  [n_atoms*12] positions (n_atoms × 3 × f32 LE)

Trait Implementations

impl Default for SimpleXtcWriter

fn default() -> Self

Returns the “default value” for a type.