Struct TrajectoryFrame 

pub struct TrajectoryFrame {
    pub time_ps: f64,
    pub positions: Vec<[f64; 3]>,
    pub velocities: Option<Vec<[f64; 3]>>,
    pub box_lengths: Option<[f64; 3]>,
}

One snapshot of positions + optional velocities for an MD trajectory.

Fields

time_ps: f64

Simulation time in ps.

positions: Vec<[f64; 3]>

Positions: n_atoms × 3, row-major (Å or nm depending on convention).

velocities: Option<Vec<[f64; 3]>>

Optional velocities: n_atoms × 3 in nm/ps.

box_lengths: Option<[f64; 3]>

Optional box vectors (orthorhombic: [Lx, Ly, Lz]).

Implementations

impl TrajectoryFrame

pub fn n_atoms(&self) -> usize

Number of atoms in this frame.

pub fn centre_of_mass(&self) -> [f64; 3]

Compute the centre-of-mass position (equal masses assumed).

pub fn rmsd_from(&self, reference: &TrajectoryFrame) -> f64

Compute the root-mean-square displacement from a reference frame.

pub fn kinetic_energy(&self, mass_amu: f64) -> f64

Compute kinetic energy assuming all masses equal to mass_amu. Returns energy in kJ/mol (1 amu × nm²/ps² = 1 kJ/mol).

pub fn translate(&mut self, delta: [f64; 3])

Translate all positions by delta.

Trait Implementations

impl Clone for TrajectoryFrame

fn clone(&self) -> TrajectoryFrame

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for TrajectoryFrame

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

Formats the value using the given formatter.