sci_form/forcefield/bounds_ff/mod.rs
1//! Bounds distance force field for initial embedding optimization.
2//! Includes bounds violation energy/gradient, chiral enforcement, and BFGS optimizer.
3
4pub mod bfgs;
5pub mod energy;
6pub mod lbfgs;
7
8pub use bfgs::*;
9pub use energy::*;
10pub use lbfgs::*;
11
12/// A chiral constraint set matching RDKit's ChiralViolationContribs.
13pub struct ChiralSet {
14 pub center: usize,
15 pub neighbors: [usize; 4],
16 pub lower_vol: f32,
17 pub upper_vol: f32,
18}
19
20/// Pre-computed torsion constraint for 4D embedding.
21pub struct EmbedTorsion {
22 pub idx: [usize; 4],
23 pub weight: f32,
24 pub n_fold: f32,
25 pub gamma: f32,
26}