Reaktoro 
A unified framework for modeling chemically reactive systems
Reaktoro::EquilibriumOptions Struct Reference

Detailed Description

The options for the equilibrium calculations.

#include <EquilibriumOptions.hpp>

Collaboration diagram for Reaktoro::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.
 

Member Data Documentation

double Reaktoro::EquilibriumOptions::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.

bool Reaktoro::EquilibriumOptions::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.


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