EquilibriumOptions Struct Reference

The options for the equilibrium calculations. More...

#include <EquilibriumOptions.hpp>

Collaboration diagram for EquilibriumOptions:

Public Member Functions
	EquilibriumOptions ()
	Construct a default EquilibriumOptions instance.
	EquilibriumOptions (const char *str)
	Construct a custom EquilibriumOptions instance by parsing a string.

Public Attributes
double	epsilon = 1e-20
	The parameter ε for the numerical representation of a zero molar amount. More...
bool	warmstart = true
	The boolean flag that indicates if warm-start strategy should be used when possible. More...
GibbsHessian	hessian = GibbsHessian::ApproximationDiagonal
	The calculation mode of the Hessian of the Gibbs energy function.
OptimumMethod	method = OptimumMethod::IpNewton
	The optimisation method to be used for the equilibrium calculation.
OptimumOptions	optimum
	The options for the optimisation calculation.
NonlinearOptions	nonlinear
	The options for the nonlinear solver.
SmartEquilibriumOptions	smart
	The options for the smart equilibrium calculation.

Detailed Description

The options for the equilibrium calculations.

Member Data Documentation

epsilon

double epsilon = 1e-20

The parameter ε for the numerical representation of a zero molar amount.

The molar amount of the i-th species is considered zero if n[i] < ε*min(b), where b is the vector of element molar amounts.

warmstart

bool warmstart = true

The boolean flag that indicates if warm-start strategy should be used when possible.

Setting this flag to true will cause equilibrium calculations to use the currect chemical state as an initial guess to the equilibrium calculation. If the current chemical state is detected to be uninitiallized (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 files:

• Reaktoro/Equilibrium/EquilibriumOptions.hpp
• Reaktoro/Equilibrium/EquilibriumOptions.cpp