sci_form/forcefield/mod.rs
1//! Molecular force fields: UFF, MMFF94, ETKDG refinement, and minimization.
2//!
3//! # Submodules
4//!
5//! - [`atom_typer`] — Element + topology → UFF atom type assignment.
6//! - [`params`] — UFF parameter tables (bond radii, angles, torsions).
7//! - [`uff`] / [`mmff94`] — Energy term implementations per force field.
8//! - [`energy`] — Unified total-energy evaluation.
9//! - [`gradients`] — Analytical gradient computation.
10//! - [`minimizer`] — L-BFGS energy minimizer.
11//! - [`bounds_ff`] — Bounds-matrix force field for distance geometry.
12//! - [`etkdg_3d`] — ETKDG 3D refinement with torsion terms.
13//! - [`dg_terms`] — Distance-geometry specific energy contributions.
14//! - [`torsion_scan`] — Systematic torsion angle scanning.
15
16pub mod atom_typer;
17pub mod bounds_ff;
18pub mod builder;
19pub mod dg_terms;
20pub mod energy;
21pub mod etkdg_3d;
22pub mod etkdg_lite;
23pub mod gradients;
24pub mod minimizer;
25pub mod mmff94;
26pub mod params;
27pub mod torsion_scan;
28pub mod traits;
29pub mod uff;
30
31#[cfg(feature = "alpha-reaxff")]
32pub mod reaxff;
33
34pub use bounds_ff::*;
35pub use dg_terms::*;
36pub use energy::*;
37pub use etkdg_3d::*;
38pub use gradients::*;
39pub use minimizer::*;
40pub use torsion_scan::*;
41pub use traits::*;