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chematic_ff/
lib.rs

1#![forbid(unsafe_code)]
2//! `chematic-ff` — Force field atom typing and parameters.
3//!
4//! Provides pure-Rust force field support for molecular mechanics calculations:
5//! - **DREIDING**: general-purpose force field (existing)
6//! - **MMFF94**: Merck Molecular Force Field (new, for small molecules)
7//!
8//! Includes atom type enumerations, assignment functions, and parameter lookups.
9
10pub mod dreiding;
11pub mod mmff94;
12pub mod mmff94_advanced;
13pub mod mmff94_bci;
14pub mod mmff94_params;
15pub mod params;
16
17pub use dreiding::{DREIDINGType, assign_dreiding_types};
18pub use mmff94::{MMFF94Type, assign_mmff94_types, AssignError, mmff94_charges_3d};
19pub use mmff94_bci::{bci, mmff94_charges_bci, mmff94_formal_charge};
20pub use mmff94_advanced::{
21    ElectrostaticMatrix, MMFF94BatchProperties,
22};
23pub use mmff94_params::{
24    mmff94_angle_params, mmff94_bond_dipole, mmff94_bond_params, mmff94_charge_params,
25    mmff94_electrostatic_scaling_1_4, mmff94_torsion_params, mmff94_vdw_params,
26    AngleParams, BondDipoleParams, BondParams, ChargeParams, ElectrostaticScalingParams,
27    MMFF94MoleculeProperties, TorsionParams, VdWParams,
28};
29pub use params::{dreiding_angle, dreiding_bond_len, dreiding_torsion_barrier, dreiding_vdw};