EquilOpt Class Reference

Chemical equilibrium options. More...

#include <ChemEquil.h>

Public Attributes
doublereal	relTolerance
	Relative tolerance. More...
doublereal	absElemTol
	Abs Tol in element number. More...
int	maxIterations
	Maximum number of iterations. More...
int	iterations
	Iteration counter. More...
doublereal	maxStepSize
	Maximum step size. More...
int	propertyPair
	Property pair flag. More...
bool	contin
	Continuation flag. More...

Detailed Description

Chemical equilibrium options.

Used internally by class ChemEquil.

Definition at line 27 of file ChemEquil.h.

Member Data Documentation

relTolerance

doublereal relTolerance

Relative tolerance.

Definition at line 34 of file ChemEquil.h.

Referenced by ChemEquil::equilibrate().

absElemTol

doublereal absElemTol

Abs Tol in element number.

Definition at line 35 of file ChemEquil.h.

Referenced by ChemEquil::equilibrate().

maxIterations

int maxIterations

Maximum number of iterations.

Definition at line 36 of file ChemEquil.h.

Referenced by ChemEquil::equilibrate().

iterations

int iterations

Iteration counter.

Definition at line 37 of file ChemEquil.h.

Referenced by ChemEquil::equilibrate().

maxStepSize

doublereal maxStepSize

Maximum step size.

Largest change in any element potential or in log(T) allowed in one Newton step. Default: 10.0

Definition at line 43 of file ChemEquil.h.

propertyPair

int propertyPair

Property pair flag.

Determines which two thermodynamic properties are fixed.

Definition at line 49 of file ChemEquil.h.

contin

bool contin

Continuation flag.

Set true if the calculation should be initialized from the last calculation. Otherwise, the calculation will be started from scratch and the initial composition and element potentials estimated.

Definition at line 56 of file ChemEquil.h.

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

• ChemEquil.h