molcrafts-molrs 0.7.0

Molecular simulation toolkit: core data structures, IO, trajectory analysis, force fields, SMILES, and 3D conformer generation (feature-gated modules)
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//! Molecular typifiers.
//!
//! A typifier assigns force-field type IDs to a molecular graph, returning the
//! same concrete graph type with labels attached. Materializing a typed graph
//! into a [`Frame`](molrs::store::frame::Frame) for `ForceField::to_potentials`
//! is the graph's `to_frame` job; typifiers stay on the graph boundary.

pub mod mmff;
pub mod opls;
pub(crate) mod topology;

pub use opls::OPLSAATypifier;

/// A graph typifier.
///
/// `Mol` is the concrete graph type the typifier accepts and returns. Force
/// fields that only make sense for all-atom systems set `Mol = Atomistic`;
/// future united-atom or coarse-grained typifiers can set a different graph
/// type while preserving the `typify(T) -> T` contract.
pub trait Typifier {
    type Mol;

    /// Typify `mol`, returning a labeled graph of the same concrete type.
    fn typify(&self, mol: &Self::Mol) -> Result<Self::Mol, String>;
}