Struct EnsembleBuilder 

pub struct EnsembleBuilder<D: ChainLengthDistribution> { /* private fields */ }

Builder that generates a polydisperse ensemble of polymer chains.

Implementations

impl<D: ChainLengthDistribution> EnsembleBuilder<D>

pub fn new(bigsmiles: BigSmiles, distribution: D, mn: f64, pdi: f64) -> Self

Creates a new ensemble builder.

• bigsmiles — parsed BigSMILES describing the polymer.
• distribution — chain length distribution model.
• mn — target number-average molecular weight (g/mol).
• pdi — target polydispersity index (Mw/Mn).

pub fn num_chains(self, n: usize) -> Self

Override the number of chains to generate (default: 100).

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

Set a seed for reproducible sampling.

pub fn homopolymer_ensemble(&self) -> Result<PolymerEnsemble, PolySimError>

Build a polydisperse ensemble of homopolymer chains.

Errors

• PolySimError::NoStochasticObject if no {...} block found.
• PolySimError::RepeatUnitCount if ≠ 1 repeat unit.
• PolySimError::EmptyEnsemble if num_chains is 0.

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

Build a polydisperse ensemble of random copolymer chains.

fractions — weight fraction of each repeat unit (must sum to 1.0).

pub fn alternating_copolymer_ensemble( &self, ) -> Result<PolymerEnsemble, PolySimError>

Build a polydisperse ensemble of alternating copolymer chains.

pub fn block_copolymer_ensemble( &self, block_ratios: &[f64], ) -> Result<PolymerEnsemble, PolySimError>

Build a polydisperse ensemble of block copolymer chains.

block_ratios — relative proportion of each block (must sum to 1.0). Each chain has a different total n, distributed according to the ratios.

pub fn gradient_copolymer_ensemble( &self, profile: &GradientProfile, ) -> Result<PolymerEnsemble, PolySimError>

Build a polydisperse ensemble of gradient copolymer chains.

Each chain has composition that varies from f_start to f_end according to profile. The BigSMILES must contain exactly 2 repeat units.