Expand description
This module provides the basic supports for builder patterns. 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.
Modules§
Structs§
- Lattice
Model - Minimal data struct to represent a lattice model. This is made for internal data operations between downstream crates based on this crate.