EquilibriumOptions Struct Reference

The options for the equilibrium calculations. More...

#include <EquilibriumOptions.hpp>

Public Attributes
Optima::Options	optima
	The options for the optimisation solver.
double	epsilon = 1e-16
	The default lower bound for the amounts of the species.
double	logarithm_barrier_factor = 1.0
	The value multiplied by epsilon to compute the logarithm barrier penalty parameter \(\tau\).
bool	warmstart = true
	The flag indicating if warm-start strategy should be used when possible. More...
bool	use_ideal_activity_models = false
	The flag indicating if ideal activity models should be used in the calculations.
GibbsHessian	hessian = GibbsHessian::PartiallyExact
	The calculation mode of the Hessian of the Gibbs energy function.

Detailed Description

The options for the equilibrium calculations.

Member Data Documentation

warmstart

bool warmstart = true

The flag indicating if warm-start strategy should be used when possible.

Setting this flag to true will cause equilibrium calculations to use the correct chemical state as an initial guess to the equilibrium calculation. If the current chemical state is detected to be uninitialized (e.g., all species with zero molar amounts), then cold-start is inevitably used. In this case, a first estimate of a initial guess will be done using a simplex algorithm, which in most cases generates a chemical state that works well as initial guess for all equilibrium algorithms.

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The documentation for this struct was generated from the following file:

• Reaktoro/Equilibrium/EquilibriumOptions.hpp