Module chemrust_core::data

This module settles the abstraction of essential data in the chemical molecule and lattice models For a chemical structure model, we need the following hierarchy:

• atoms
• structure formed by a collection of atoms
• lattice if existed Practically speaking, in dealing with the import/export of a structure file, we need to parse the following properties for atoms: element symbols/atomic number, index in collection, coordinates.

For a structure with the lattice information, the lattice vectors are mandatory; symmetry information is optional.

Re-exports

• pub use atom::Atom;
• pub use lattice::BasicLatticeModel;
• pub use lattice::LatticeVectors;

Modules

• atom
• custom_data_type
• lattice