polysim_core/builder/
branched.rs

1use bigsmiles::BigSmiles;
2
3use crate::{error::PolySimError, polymer::PolymerChain};
4
5use super::strategy::BuildStrategy;
6
7/// Builder for non-linear polymer architectures (branched, graft, macromonomer).
8///
9/// Unlike [`LinearBuilder`](super::linear::LinearBuilder), this builder takes
10/// two BigSMILES strings: one for the **backbone** and one for the **branch**.
11// Fields are stored for future use once the builder methods are implemented.
12#[allow(dead_code)]
13pub struct BranchedBuilder {
14    /// BigSMILES of the backbone chain.
15    backbone: BigSmiles,
16    /// BigSMILES of the branch / side chain.
17    branch: BigSmiles,
18    /// Strategy that controls backbone chain length.
19    strategy: BuildStrategy,
20}
21
22impl BranchedBuilder {
23    /// Creates a new builder from backbone and branch BigSMILES strings plus a
24    /// build strategy that governs the backbone length.
25    pub fn new(backbone: BigSmiles, branch: BigSmiles, strategy: BuildStrategy) -> Self {
26        Self {
27            backbone,
28            branch,
29            strategy,
30        }
31    }
32
33    /// Generates a comb (regularly branched) polymer.
34    ///
35    /// `branch_every` — attach one branch every N backbone repeat units.
36    pub fn comb_polymer(&self, _branch_every: usize) -> Result<PolymerChain, PolySimError> {
37        todo!("implement comb/branched polymer generation")
38    }
39
40    /// Generates a graft copolymer (random branch-point placement).
41    ///
42    /// `graft_fraction` — fraction of backbone repeat units that carry a branch
43    /// (0.0 = no grafting, 1.0 = every backbone unit is grafted).
44    pub fn graft_copolymer(&self, _graft_fraction: f64) -> Result<PolymerChain, PolySimError> {
45        todo!("implement graft copolymer generation")
46    }
47
48    /// Generates a macromonomer: a single branch/side chain with a
49    /// polymerisable end group.
50    pub fn macromonomer(&self) -> Result<PolymerChain, PolySimError> {
51        todo!("implement macromonomer generation")
52    }
53}
polysim_core/builder/branched.rs

polysim_core/builder/
branched.rs
