Struct XtcFrame 

pub struct XtcFrame {
    pub step: i32,
    pub time: f32,
    pub box_matrix: [[f32; 3]; 3],
    pub positions: Vec<[f32; 3]>,
}

A single frame of XTC trajectory data.

Fields

step: i32

Simulation step number.

time: f32

Simulation time (ps).

box_matrix: [[f32; 3]; 3]

3×3 box matrix (nm).

positions: Vec<[f32; 3]>

Atom positions [x, y, z] in nm.

Implementations

impl XtcFrame

pub fn n_atoms(&self) -> usize

Number of atoms in this frame.

pub fn center_of_geometry(&self) -> [f32; 3]

Compute the center of mass of all positions (unweighted).

pub fn bounding_box(&self) -> ([f32; 3], [f32; 3])

Compute the bounding box of all positions: (min, max).

pub fn box_volume(&self) -> f32

Box volume (product of diagonal elements for orthorhombic box).