Struct XtcFrameWithVelocity 

pub struct XtcFrameWithVelocity {
    pub frame: XtcFrame,
    pub velocities: Vec<[f32; 3]>,
}

An XTC-like frame augmented with per-atom velocity data.

Fields

frame: XtcFrame

Underlying position frame.

velocities: Vec<[f32; 3]>

Per-atom velocities [vx, vy, vz] in nm/ps.

Implementations

impl XtcFrameWithVelocity

pub fn new(frame: XtcFrame, velocities: Vec<[f32; 3]>) -> Self

Create from a position-only frame and separately computed velocities.

pub fn kinetic_energy_proxy(&self) -> f32

Kinetic energy (sum of 0.5 * v^2 for each atom, unweighted).

pub fn rms_speed(&self) -> f32

RMS speed (root-mean-square over all atoms).

pub fn max_speed(&self) -> f32

Maximum speed among all atoms.