Rust¶

Use the Rust API when packing is part of a Rust program, when you need structured convergence diagnostics, or when you are extending molpack itself.

use molpack::{InsideBoxRestraint, Molpack, Target};

let positions = [[0.0, 0.0, 0.0], [0.96, 0.0, 0.0], [-0.24, 0.93, 0.0]];
let radii = [1.52, 1.20, 1.20];

let water = Target::from_coords(&positions, &radii, 100)
    .with_name("water")
    .with_restraint(InsideBoxRestraint::new(
        [0.0, 0.0, 0.0],
        [40.0, 40.0, 40.0],
        [false, false, false],
    ));

let mut packer = Molpack::new().with_seed(42);
let frame = packer.pack(&[water], 200)?;

Install¶

cargo add molcrafts-molpack

Feature flags:

Feature	Enables
`io`	PDB, XYZ, SDF, and LAMMPS readers through `molrs_io`.
`cli`	The `molpack` binary plus `io`.
`rayon`	Parallel objective evaluation.
`ff`	Force-field-backed relaxers.

Pages¶

Quickstart walks through a first target and pack.
Restraints and PBC explains target-level, atom-subset, global, and periodic restraints.
Handlers and Relaxers covers progress output, observers, early stop, trajectory dumping, and in-loop conformation sampling.
Examples lists the checked-in Rust workloads.