Struct xdrfile::Frame

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

A frame represents a single step in a trajectory.

Fields

step: usize

Trajectory step

time: f32

Time step (usually in picoseconds)

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

Creates an empty frame with a capacity of 0

pub fn with_len(num_atoms: usize) -> Frame

Creates a frame with the given capacity

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

Filters the frame by removing all atoms not matching the given indeces.

pub fn len(self: &Frame) -> usize

Length of the frame (number of atoms)

pub fn num_atoms(self: &Frame) -> usize

The number of atoms in the frame

pub fn resize(&mut self, num_atoms: usize)

Resize the frame to have exactly num_atoms atoms, filling coords with zeros if necessary

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.