dreid_kernel/potentials/bonded/mod.rs
1//! Bonded (intramolecular) interaction potentials.
2//!
3//! Bonded interactions define the covalent structure and local flexibility of molecules.
4//!
5//! # Components
6//!
7//! ## 1. Bond Stretch (2-body)
8//! Interactions between two directly bonded atoms.
9//! - [`Harmonic`]: Standard harmonic spring potential.
10//! - [`Morse`]: Anharmonic potential allowing bond dissociation.
11//!
12//! ## 2. Angle Bend (3-body)
13//! Interactions defined by the angle between two bonds sharing a common atom.
14//! - [`CosineHarmonic`]: Harmonic in cosine of the angle.
15//! - [`CosineLinear`]: Linear in cosine for linear geometries ($\theta_0 = 180°$).
16//! - [`ThetaHarmonic`]: Harmonic in the angle itself.
17//!
18//! ## 3. Torsion (4-body)
19//! Interactions associated with rotation about a bond axis (dihedral angle).
20//! - [`Torsion`]: Standard periodic cosine series expansion.
21//!
22//! ## 4. Inversion / Improper (4-body)
23//! Interactions maintaining planarity or chiral centers.
24//! - [`PlanarInversion`]: Harmonic potential on the cosine of the out-of-plane angle.
25//! - [`UmbrellaInversion`]: Harmonic potential on the cosine of the Wilson angle.
26
27mod angle;
28mod inversion;
29mod stretch;
30mod torsion;
31
32pub use angle::{CosineHarmonic, CosineLinear, ThetaHarmonic};
33pub use inversion::{PlanarInversion, UmbrellaInversion};
34pub use stretch::{Harmonic, Morse};
35pub use torsion::Torsion;