1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
use std::fmt::Display;

use nalgebra::Point3;

use crate::builder_state::Pending;

use self::builder::AtomBuilder;

mod builder;
mod collection;

pub use collection::AtomCollections;

#[derive(Debug, PartialEq, PartialOrd, Clone)]
pub struct Atom {
    symbol: String,
    atomic_number: u8,
    cartesian_coord: Point3<f64>,
    index: usize,
}

impl Atom {
    pub fn new_builder() -> AtomBuilder<Pending> {
        AtomBuilder::default()
    }

    pub fn symbol(&self) -> &str {
        self.symbol.as_ref()
    }

    pub fn atomic_number(&self) -> u8 {
        self.atomic_number
    }

    pub fn cartesian_coord(&self) -> Point3<f64> {
        self.cartesian_coord
    }

    pub fn index(&self) -> usize {
        self.index
    }

    pub fn set_index(&mut self, index: usize) {
        self.index = index;
    }

    pub fn set_cartesian_coord(&mut self, cartesian_coord: Point3<f64>) {
        self.cartesian_coord = cartesian_coord;
    }

    pub fn set_atomic_number(&mut self, atomic_number: u8) {
        self.atomic_number = atomic_number;
    }

    pub fn set_symbol(&mut self, symbol: String) {
        self.symbol = symbol;
    }
}

impl Display for Atom {
    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            r#"Atom {}:
  Atomic Number: {}
  Element Symbol: {}
  XYZ: {:#}"#,
            self.index + 1,
            self.atomic_number,
            self.symbol,
            self.cartesian_coord
        )
    }
}