Struct Frame 

pub struct Frame { /* private fields */ }

A raw frame parsed from an extxyz file.

This struct represents the data for a single frame of an extxyz file, including the number of atoms, metadata, and per-atom arrays.

You can iterate over the per-atom arrays directly:

for (name, value) in frame.arrs() {
    println!("{name}: {value:?}");
}

Or convert the metadata info into a HashMap for easy lookup:

let info_map = frame.info();
if let Some(temperature) = info_map.get("temperature") {
    println!("Temperature: {:?}", temperature);
}

Implementations

impl Frame

pub fn new( natoms: u32, info: Vec<(String, Value)>, arrs: Vec<(String, Value)>, ) -> Frame

pub fn natoms(&self) -> u32

Returns the number of atoms in the frame.

pub fn set_comment(&mut self, comment: &str)

override comment, if not exist, create the comment in the info field

pub fn arrs(&self) -> HashMap<&str, &Value>

Returns the frame metadata (arrs) as a HashMap for easy lookup.

Keys are &str slices pointing to the original Strings inside DictHandler, and values are references to Value.

Example

let arrs_map = frame.arrs();
if let Some(pos) = arrs_map.get("pos") {
    println!("Positions: {:?}", pos);
}

pub fn info(&self) -> HashMap<&str, &Value>

Returns the frame metadata (info) as a HashMap for easy lookup.

Keys are &str slices pointing to the original Strings inside DictHandler, and values are references to Value.

Example

let info_map = frame.info();
if let Some(temperature) = info_map.get("temperature") {
    println!("Temperature: {:?}", temperature);
}

pub fn info_orderd(&self) -> Vec<(&str, &Value)>

Return info as Vec<(&str, &Value)> keep the original order

pub fn arrs_orderd(&self) -> Vec<(&str, &Value)>

Return arrs as Vec<(&str, &Value)> keep the original order

Trait Implementations

impl Debug for Frame

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

Formats the value using the given formatter.