Crate ferritin_core 

ferritin-core

A library for working with biomolecular structure files and performing common operations.

ferritin-core provides functionality for:

• Reading and writing common biomolecular file formats (PDB, mmCIF, etc.)
• Selecting atoms and residues based on various criteria
• Computing geometric properties like distances, angles, and dihedrals
• Basic molecular operations like superposition and RMSD calculations

The main entry point is the AtomCollection struct which represents a biomolecular structure and provides methods for manipulating and analyzing it.

Re-exports

pub use model::AtomicConformation;

pub use model::AtomicHierarchy;

pub use model::Bonds;

pub use model::Model;

pub use trajectory::ArrayTrajectory;

pub use trajectory::Coordinates;

pub use trajectory::Frame;

pub use trajectory::ModelCoordsTrajectory;

pub use trajectory::Trajectory;

pub use unit::Unit;

Modules

data

info

model

Model layer (Layer 1): atomic hierarchy, conformation, and bond connectivity.

trajectory

Trajectory layer (Layer 2): multi-model structure access.

unit

Zero-copy view layer for subset selection on [Model].

Structs

AtomCollection

Atom Collection

AtomView

Bond

Bond

ChainView

View representing a molecular chain.

ModelAtomView

Read-only view into a single atom from a Model.

ModelChainView

Read-only view into a single chain from a Model.

ModelResidueView

Read-only view into a single residue from a Model.

ResidueView

View representing a residue (amino acid, nucleotide, etc.) in the molecule.

Enums

BondOrder

BondOrder:

Functions

load_structure

load_structure_from_string

load_trajectory

Load all models from a structure file as a trajectory.