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SimulationEngine

qualia_core_db::specialized_libs::chemistry_modeling

Struct SimulationEngine 

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pub struct SimulationEngine { /* private fields */ }
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Simulation engine

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impl SimulationEngine

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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 simulation_config(&self) -> &SimulationConfig

Borrow the simulation configuration.

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pub fn simulation_config_mut(&mut self) -> &mut SimulationConfig

Mutably borrow the simulation configuration.

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pub fn time_step_control(&self) -> &TimeStepControl

Borrow the time-step controller.

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pub fn time_step_control_mut(&mut self) -> &mut TimeStepControl

Mutably borrow the time-step controller.

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pub fn ensemble_manager(&self) -> &EnsembleManager

Borrow the ensemble manager.

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pub fn ensemble_manager_mut(&mut self) -> &mut EnsembleManager

Mutably borrow the ensemble manager.

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pub fn temperature_controller(&self) -> &TemperatureController

Borrow the temperature controller.

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pub fn temperature_controller_mut(&mut self) -> &mut TemperatureController

Mutably borrow the temperature controller.

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