Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
EquilibriumOptions Struct Reference

The options for the equilibrium calculations. More...

#include <EquilibriumOptions.hpp>

Collaboration diagram for EquilibriumOptions:
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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 boolean flag that indicates if warm-start strategy should be used when possible. More...
 
GibbsHessian hessian = GibbsHessian::PartiallyExact
 The calculation mode of the Hessian of the Gibbs energy function.
 
SmartEquilibriumOptions smart
 The options for the smart equilibrium calculation.
 

Detailed Description

The options for the equilibrium calculations.

Member Data Documentation

◆ 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.


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