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ThermodynamicSampler

qualia_core_db::domains::physical::thermodynamics

Struct ThermodynamicSampler 

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pub struct ThermodynamicSampler {
    pub current_state: EnsembleState,
}
Expand description

Computes thermodynamic macroscopic properties from discrete structures via MCMC.

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§current_state: EnsembleState

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impl ThermodynamicSampler

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pub fn new(initial_temp: f64, particles: usize) -> Self

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pub fn metropolis_step( &mut self, proposed_energy: f64, random_uniform: f64, ) -> bool

Performs a Metropolis-Hastings MCMC step

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pub fn calculate_gibbs_free_energy(&self, enthalpy: f64, entropy: f64) -> f64

Calculates macroscopic Gibbs Free Energy approximation

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