chemrust_core/data/atom/
atom_data.rs

1use castep_periodic_table::element::ElementSymbol;
2
3use crate::data::geom::coordinates::CoordData;
4
5/// Basic `component`s for atom site data.
6/// Custom type to extend fields for `AtomData` can be fitted in `CrystalModel` by
7/// implementing this trait
8pub trait CoreAtomData {
9    fn indices_repr(&self) -> Vec<usize>;
10    fn symbols_repr(&self) -> Vec<ElementSymbol>;
11    fn coords_repr(&self) -> Vec<CoordData>;
12    fn labels_repr(&self) -> Vec<Option<String>>;
13}
14
15// /// Basic example struct
16// #[derive(Debug, Clone)]
17// pub struct Atoms {
18//     indices: Vec<usize>,
19//     symbols: Vec<ElementSymbol>,
20//     coordinates: Vec<CoordData>,
21//     labels: Vec<Option<String>>,
22// }
23
24// impl Atoms {
25//     pub fn new(
26//         indices: Vec<usize>,
27//         symbols: Vec<ElementSymbol>,
28//         coordinates: Vec<CoordData>,
29//         labels: Vec<Option<String>>,
30//     ) -> Self {
31//         Self {
32//             indices,
33//             symbols,
34//             coordinates,
35//             labels,
36//         }
37//     }
38// }
39
40// impl CoreAtomData for Atoms {
41//     fn indices(&self) -> &[usize] {
42//         &self.indices
43//     }
44
45//     fn symbols(&self) -> &[ElementSymbol] {
46//         &self.symbols
47//     }
48
49//     fn coords(&self) -> &[CoordData] {
50//         &self.coordinates
51//     }
52
53//     fn labels(&self) -> &[Option<String>] {
54//         &self.labels
55//     }
56// }
chemrust_core/data/atom/atom_data.rs

chemrust_core/data/atom/
atom_data.rs
