Expand description
Model layer (Layer 1): atomic hierarchy, conformation, and bond connectivity.
This module provides the core data structures for representing molecular
structures. It sits on top of the Layer 0 primitives in crate::data.
§Architecture
Model ──── Arc<AtomicHierarchy> (topology: atoms, residues, chains, bonds)
└─── AtomicConformation (coordinates: x, y, z per atom)Multiple Models (trajectory frames) share one AtomicHierarchy via Arc.
Re-exports§
pub use bonds::Bonds;pub use conformation::AtomicConformation;pub use hierarchy::AtomicHierarchy;pub use model::Model;pub use tables::AtomsTable;pub use tables::ChainsTable;pub use tables::ResidueGroup;pub use tables::ResiduesTable;
Modules§
- bonds
- Bond connectivity stored in struct-of-arrays (SoA) layout with CSR indexing.
- conformation
- Per-model coordinate data that varies across trajectory frames.
- hierarchy
- Atomic hierarchy: topology layer shared across trajectory frames.
- model
- The
Modelstruct: one frame of a (possibly multi-frame) structure. - tables
- Table structs for per-atom, per-residue, and per-chain data.