Struct LinearBuilder 

pub struct LinearBuilder { /* private fields */ }

Builder for linear polymer architectures.

Supports homopolymers, random/alternating/block copolymers — all derived from a single BigSMILES string.

Implementations

impl LinearBuilder

pub fn new(bigsmiles: BigSmiles, strategy: BuildStrategy) -> Self

Creates a new builder from a parsed BigSMILES and a build strategy.

pub fn seed(self, seed: u64) -> Self

Set a random seed for reproducible copolymer generation.

pub fn homopolymer(&self) -> Result<PolymerChain, PolySimError>

Generates a linear homopolymer (single repeat unit, repeated n times).

Errors

• PolySimError::NoStochasticObject if the BigSMILES contains no stochastic object ({...}).
• PolySimError::RepeatUnitCount if the stochastic object contains ≠ 1 repeat unit.
• PolySimError::BuildStrategy if the strategy yields n = 0.

Example

use polysim_core::{parse, builder::{linear::LinearBuilder, BuildStrategy}};

let bs = parse("{[]CC(C)[]}").unwrap(); // polypropylene
let chain = LinearBuilder::new(bs, BuildStrategy::ByRepeatCount(3))
    .homopolymer()
    .unwrap();

assert_eq!(chain.smiles, "CC(C)CC(C)CC(C)");
assert_eq!(chain.repeat_count, 3);

pub fn random_copolymer( &self, fractions: &[f64], ) -> Result<PolymerChain, PolySimError>

Generates a random (statistical) copolymer.

fractions — weight fraction of each repeat unit (must sum to 1.0). The BigSMILES must contain exactly fractions.len() repeat units.

Uses an optional seed (set via Self::seed) for reproducibility.

pub fn alternating_copolymer(&self) -> Result<PolymerChain, PolySimError>

Generates an alternating copolymer (–A–B–A–B– or –A–B–C–A–B–C–).

The BigSMILES must contain at least 2 repeat units.

pub fn block_copolymer( &self, block_lengths: &[usize], ) -> Result<PolymerChain, PolySimError>

Generates a block copolymer (–AAAA–BBBB–).

block_lengths — number of repeat units per block, in order. The BigSMILES must contain exactly block_lengths.len() repeat units.

The BuildStrategy is ignored — block_lengths fully determines the chain.

pub fn gradient_copolymer( &self, profile: &GradientProfile, ) -> Result<PolymerChain, PolySimError>

Generates a gradient copolymer where the composition of monomer A varies along the chain according to the given GradientProfile.

The BigSMILES must contain exactly 2 repeat units (A and B).

pub fn cyclic_homopolymer(&self) -> Result<PolymerChain, PolySimError>

Generates a cyclic homopolymer (ring closure connecting first and last atom).

The BigSMILES must contain exactly 1 repeat unit.