knuckles_parse/records/
het.rs

1#[cfg(feature = "serde")]
2use serde::{Deserialize, Serialize};
3
4#[cfg(feature = "python")]
5use knuckles_macro::pydefault;
6
7#[cfg(feature = "python")]
8use pyo3::prelude::*;
9
10#[derive(Debug, Clone)]
11#[cfg_attr(feature = "serde", derive(Serialize, Deserialize))]
12#[cfg_attr(feature = "python", pyclass(get_all, set_all))]
13#[cfg_attr(feature = "python", pydefault)]
14pub struct HetRecord {
15    pub het_id: String,
16    pub chain_id: char,
17    pub seq_num: i32,
18    pub i_code: Option<char>,
19    pub num_het_atoms: i32,
20    pub text: Option<String>,
21}
22
23impl HetRecord {
24    pub fn new(line: &str) -> Self {
25        HetRecord {
26            het_id: line[7..10].trim().to_string(),
27            chain_id: line.chars().nth(12).unwrap(),
28            seq_num: line[13..17].trim().parse().unwrap(),
29            i_code: line[17..18].trim().parse().ok(),
30            num_het_atoms: line[21..26].trim().parse().unwrap(),
31            text: line
32                .get(31..71)
33                .map(|str| str.trim().to_string())
34                .filter(|item| !item.is_empty()),
35        }
36    }
37}
38
39impl From<&str> for HetRecord {
40    fn from(value: &str) -> Self {
41        HetRecord::new(value)
42    }
43}
44
45#[cfg(test)]
46mod tests {
47    use super::*;
48
49    #[test]
50    fn test_new_het_record() {
51        let line = "HET    UDP  A1457      25                     ";
52        let record = HetRecord::new(line);
53        assert_eq!(record.het_id, "UDP");
54        assert_eq!(record.chain_id, 'A');
55        assert_eq!(record.seq_num, 1457);
56        assert_eq!(record.i_code, None);
57        assert_eq!(record.num_het_atoms, 25);
58        assert_eq!(record.text, None);
59
60        let line = "HET    UNK  A 161       1     ";
61        let record = HetRecord::new(line);
62        assert_eq!(record.het_id, "UNK");
63        assert_eq!(record.chain_id, 'A');
64        assert_eq!(record.seq_num, 161);
65        assert_eq!(record.i_code, None);
66        assert_eq!(record.num_het_atoms, 1);
67        assert_eq!(record.text, None);
68    }
69
70    #[test]
71    fn test_from_str() {
72        let line = "HET    UDP  A1457      25                     ";
73        let record: HetRecord = line.into();
74        assert_eq!(record.het_id, "UDP");
75        assert_eq!(record.chain_id, 'A');
76        assert_eq!(record.seq_num, 1457);
77        assert_eq!(record.i_code, None);
78        assert_eq!(record.num_het_atoms, 25);
79        assert_eq!(record.text, None);
80    }
81}
knuckles_parse/records/het.rs

knuckles_parse/records/
het.rs
