Struct Frame

pub struct Frame {
    pub num_atoms: u32,
    pub step: u32,
    pub time: f32,
    pub box_vector: [[f32; 3]; 3],
    pub coords: Vec<[f32; 3]>,
}

Representation of a single frame of an MD trajectory

Fields

num_atoms: u32

Number of atoms in the frame

step: u32

Trajectory step

time: f32

Time step

box_vector: [[f32; 3]; 3]

3x3 box vector

coords: Vec<[f32; 3]>

3D coordinates for N atoms where N is num_atoms

Implementations

impl Frame

pub fn new() -> Frame

pub fn with_capacity(num_atoms: u32) -> Frame

pub fn filter_coords(self: &mut Frame, indeces: &[usize])

Trait Implementations

impl Clone for Frame

fn clone(&self) -> Frame

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Frame

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

Formats the value using the given formatter.

impl Default for Frame

fn default() -> Frame

Returns the “default value” for a type.