Crate extxyz

Read large trajectory file in xyz/extxyz format

Example

use extxyz::*;
 
let xyzfile = "large-trajectory.xyz";
let frames = read_xyz_frames(xyzfile, (2270..).step_by(2))?;
for frame in frames {
    let atoms = RawAtoms::parse_from(&frame)?;
    dbg!(atoms);
}

Structs

• RawAtom
  Represents the parsed atom in raw xyz format
• RawAtoms
  Represents the parsed atoms in raw xyz format

Functions

• read_xyz_frames
  Return an iterator over strings of selected frames in xyz/extxyz format from trajectory in path. Large trajectory file is well supported.