ferritin_core/views/
residue.rs

1use super::atom::AtomView;
2use crate::AtomCollection;
3use crate::info::constants::{is_amino_acid, is_carbohydrate, is_nucleotide};
4
5/// View representing a residue (amino acid, nucleotide, etc.) in the molecule.
6pub struct ResidueView<'a> {
7    pub(crate) data: &'a AtomCollection,
8    pub(crate) start_atom_idx: usize,
9    pub(crate) end_atom_idx: usize,
10}
11
12impl<'a> ResidueView<'a> {
13    pub fn new(data: &'a AtomCollection, start_atom_idx: usize, end_atom_idx: usize) -> Self {
14        ResidueView {
15            data,
16            start_atom_idx,
17            end_atom_idx,
18        }
19    }
20
21    pub fn atom_count(&self) -> usize {
22        self.end_atom_idx - self.start_atom_idx
23    }
24    pub fn chain_id(&self) -> &str {
25        self.data.get_chain_id(self.start_atom_idx)
26    }
27    pub fn is_amino_acid(&self) -> bool {
28        is_amino_acid(self.residue_name())
29    }
30    // Add methods for other residue types
31    pub fn is_nucleotide(&self) -> bool {
32        is_nucleotide(self.residue_name())
33    }
34    pub fn is_carbohydrate(&self) -> bool {
35        is_carbohydrate(self.residue_name())
36    }
37    pub fn iter_atoms(&self) -> impl Iterator<Item = AtomView<'_>> + '_ {
38        (self.start_atom_idx..self.end_atom_idx).map(move |idx| AtomView::new(self.data, idx))
39    }
40    pub fn residue_id(&self) -> i32 {
41        *self.data.get_res_id(self.start_atom_idx)
42    }
43    pub fn residue_name(&self) -> &str {
44        &self.data.get_res_name(self.start_atom_idx)
45    }
46
47    // pub fn is_hetero(&self) -> bool {
48    //     self.data.get_is_hetero(self.start_atom_idx)
49    // }
50
51    // Get atom by name within this residue
52    pub fn find_atom_by_name(&self, name: &str) -> Option<AtomView<'a>> {
53        (self.start_atom_idx..self.end_atom_idx)
54            .find(|&i| self.data.get_atom_name(i) == name)
55            .map(|idx| AtomView::new(self.data, idx))
56    }
57}
ferritin_core/views/residue.rs

ferritin_core/views/
residue.rs
