Reaktoro  v2.1.1 A unified framework for modeling chemically reactive systems
SmartEquilibriumOptions Struct Reference

The options for the smart equilibrium calculations. More...

#include <SmartEquilibriumOptions.hpp>

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## Public Attributes

EquilibriumOptions learning
The options for the chemical equilibrium calculations during learning operations.

double reltol_negative_amounts = -1.0e-14
The relative tolerance for negative species amounts when predicting with first-order Taylor approximation. More...

double reltol = 0.005
The relative tolerance used in the acceptance test for the predicted chemical equilibrium state.

double abstol = 0.01
The absolute tolerance used in the acceptance test for the predicted chemical equilibrium state.

double temperature_step = 10.0
The step length used to discretize temperature in the temperature-pressure space when storing learned calculations (in K).

double pressure_step = 25.0e+5
The step length used to discretize pressure in the temperature-pressure space when storing learned calculations (in Pa).

## Detailed Description

The options for the smart equilibrium calculations.

SmartEquilibriumSolver

## ◆ reltol_negative_amounts

 double reltol_negative_amounts = -1.0e-14

The relative tolerance for negative species amounts when predicting with first-order Taylor approximation.

When performing a first-order Taylor approximation for the calculation of a chemical equilibrium state, negative amounts of species may result. However, as long as these negative values are small enough, we should not rule out the approximate chemical equilibrium state. This relative tolerance value can be set to control the decision to accept or not the predicted chemical state with negative species amounts. If the accepted predicted equilibrium state has negative amounts of species, these are modified and set to their respective positive lower bounds.

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