Module grafen::substrate

Define and construct substrates.

Examples

Construct a triclinic lattice of hydrogen molecules.

// Define the molecule as a Residue.
let residue_base = ResidueBase {
    code: "HMOL".to_string(),
    atoms: vec![
        Atom { code: "H1".to_string(), position: Coord::new(0.0, 0.0, 0.5), },
        Atom { code: "H2".to_string(), position: Coord::new(0.0, 0.0, -0.5), }
    ],
};

// Define the substrate
let conf = SheetConf {
    lattice: LatticeType::Triclinic { a: 1.0, b: 0.5, gamma: 60.0 },
    residue: residue_base,
    size: (5.0, 10.0),
    std_z: None,
};

// ... and create it!
let substrate = create_substrate(&conf).unwrap();

Structs

Sheet	A Sheet of Residues in some points.
SheetConf	Configuration for constructing a substrate.

Enums

LatticeType

Lattice types which a substrate can be constructed from.

Functions

create_substrate

Create a substrate of input configuration and return as a Component.