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EnsembleManager

qualia_core_db::specialized_libs::chemistry_modeling

Struct EnsembleManager 

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pub struct EnsembleManager { /* private fields */ }
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Ensemble manager

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impl EnsembleManager

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pub fn new() -> Self

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pub fn initialize(&mut self) -> Result<(), ChemistryError>

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pub fn get_ensemble(&self, name: &str) -> Option<&Ensemble>

Look up a registered ensemble by name.

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pub fn list_ensembles(&self) -> Vec<String>

List the names of all registered ensembles.

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pub fn list_transitions(&self) -> Vec<String>

List the names of all registered ensemble transition methods.

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pub fn list_sampling_methods(&self) -> Vec<String>

List the names of all registered sampling methods.

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