Struct XtcVelocityWriter 

pub struct XtcVelocityWriter {
    pub positions: SimpleXtcWriter,
    pub velocities: Vec<Vec<[f32; 3]>>,
}

A writer for XTC-like trajectories that includes velocity channels.

The binary layout appends a velocity block after each position block, using the same length-prefix convention as DCD.

Fields

positions: SimpleXtcWriter

Underlying XTC writer for positions.

velocities: Vec<Vec<[f32; 3]>>

Velocity data per frame.

Implementations

impl XtcVelocityWriter

pub fn new() -> Self

Create an empty velocity writer.

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

Add a frame with both positions and velocities.

pub fn frame_count(&self) -> usize

Number of frames stored.

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

Serialize positions and velocities to bytes.

Layout: XTC bytes + velocity magic (4) + velocity payload.

pub fn frame_kinetic_energy(&self, frame_idx: usize) -> f32

Compute kinetic energy proxy for a frame.

Trait Implementations

impl Default for XtcVelocityWriter

fn default() -> Self

Returns the “default value” for a type.