Detailed Description

Chemical equilibrium options.

Used internally by class ChemEquil.

Definition at line 24 of file ChemEquil.h.

Public Attributes
double	relTolerance = 1e-8
	Relative tolerance.

double	absElemTol = 1e-70
	Abs Tol in element number.

int	maxIterations = 1000
	Maximum number of iterations.

int	iterations = 0
	Iteration counter.

bool	enforceTemperatureLimits = false
	Enforce temperature validity limits during equilibrium solver iterations.

Member Data Documentation

◆ relTolerance

double relTolerance = 1e-8

Relative tolerance.

Definition at line 29 of file ChemEquil.h.

◆ absElemTol

double absElemTol = 1e-70

Abs Tol in element number.

Definition at line 30 of file ChemEquil.h.

◆ maxIterations

int maxIterations = 1000

Maximum number of iterations.

Definition at line 31 of file ChemEquil.h.

◆ iterations

int iterations = 0

Iteration counter.

Definition at line 32 of file ChemEquil.h.

◆ enforceTemperatureLimits

bool enforceTemperatureLimits = false

Enforce temperature validity limits during equilibrium solver iterations.

When false, the solver is allowed to extrapolate beyond the nominal temperature range of the thermodynamic fits, and a warning is issued if the converged state is outside that range. Broad numerical bounds are still applied to avoid nonphysical temperatures during iterations.

Definition at line 42 of file ChemEquil.h.

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

ChemEquil.h